WorldWideScience

Sample records for integrated spectroscopic studies

  1. Spectroscopic studies of low dielectric constant fluorinated amorphous carbon films for ULSI integrated circuits

    Energy Technology Data Exchange (ETDEWEB)

    Ma, Y.; Yang, H. [Sharp Microelectronics Technology, Camas, WA (United States); Guo, J.; Sathe, C.; Agui, A.; Nordgren, J. [Uppsala Univ. (Sweden). Physics Dept.

    1998-12-31

    Performance of future generations of integrated circuits will be limited by the RC delay caused by on-chip interconnections. Overcoming this limitation requires the deployment of new high conductivity metals such as copper and low dielectric constant intermetal dielectrics (IMD). Fluorinated amorphous carbon (a-CFx) is a promising candidate for replacing SiO{sub 2} as the IMD. In this paper the authors investigated the structure and electronic properties of a-CFx thin films using high-resolution x-ray absorption, emission, and photoelectron spectroscopy. The composition and local bonding information were obtained and correlated with deposition conditions. The data suggest that the structure of the a-CFx is mostly of carbon rings and CF{sub 2} chains cross-linked with C atoms. The effects of growth temperature on the structure and the thermal stability of the film are discussed.

  2. Integration of iron in natural and synthetic Al-pyrophyllites: an infrared spectroscopic study

    CERN Document Server

    Lantenois, Sébastien; Muller, Fabrice; Champallier, Rémi

    2007-01-01

    Numerous studies focus on the relationships between chemical composition and OHband positions in the infrared (IR) spectra of micaceous minerals. These studies are based on the coexistence, in dioctahedral micas or smectites, of several cationic pairs around the hydroxyl group which each produce a characteristic band in the IR spectrum. The aim of this work is to obtain the wavenumber values of the IR OH vibration bands of the (Al-Fe3+)-OH and (Fe3+-Fe3+)-OH local cationic environments of 'pyrophyllite type' in order to prove, disprove or modify a model of dioctahedral phyllosilicate OH-stretching band decomposition. Natural samples are characterized by powder X-ray diffraction (XRD), Fourier transform infrared (FTIR) and Raman spectroscopies and electron microprobe; the hydrothermal synthesis products are also analysed by powder XRD and FTIR after inductively coupled plasma measurements to obtain the chemical compositions of nascent gel phases. Natural samples contain some impurities which were eliminated af...

  3. Nuclear spectroscopic studies

    Energy Technology Data Exchange (ETDEWEB)

    Bingham, C.R.; Guidry, M.W.; Riedinger, L.L.; Sorensen, S.P.

    1993-02-08

    The Nuclear Physics group at the University of Tennessee, Knoxville is involved in several aspects of heavy-ion physics including both nuclear structure and reaction mechanisms. While our main emphasis is on experimental problems involving heavy-ion accelerators, we have maintained a strong collaboration with several theorists in order to best pursue the physics of our measurements. During the last year we have led several experiments at the Holifield Heavy Ion Research Facility and participated in others at Argonne National Laboratory. Also, we continue to be very active in the collaboration to study ultra-relativistic heavy ion physics utilizing the SPS accelerator at CERN in Geneva, Switzerland and in a RHIC detector R D project. Our experimental work is in four broad areas: (1) the structure of nuclei at high angular momentum, (2) heavy-ion induced transfer reactions, (3) the structure of nuclei far from stability, and (4) ultra-relativistic heavy-ion physics. The results of studies in these particular areas will be described in this document in sections IIA, IIB, IIC, and IID, respectively. Areas (1), (3), and (4) concentrate on the structure of nuclear matter in extreme conditions of rotational motion, imbalance of neutrons and protons, or very high temperature and density. Area (2) pursues the transfer of nucleons to states with high angular momentum, both to learn about their structure and to understand the transfer of particles, energy, and angular momentum in collisions between heavy ions. An important component of our program is the strong emphasis on the theoretical aspects of nuclear structure and reactions.

  4. A VLT VIMOS integral field spectroscopic study of perturbed blue compact galaxies: UM 420 and UM 462

    CERN Document Server

    James, B L; Barlow, M J

    2009-01-01

    We report on optical integral field spectroscopy of two unrelated blue compact galaxies mapped with the 13 x 13 arcsec^2 VIMOS integral field unit at a resolution of 0.33 x 0.33 arcsec^2. Continuum and background subtracted emission line maps in the light of [O III] 5007, H-alpha, and [N II] 6584 are presented. Both galaxies display signs of ongoing perturbation and/or interaction. UM 420 is resolved for the first time to be a merging system composed of two starbursting components with an 'arm-like' structure associated with the largest component. UM 462 which is a disrupted system of irregular morphology is resolved into at least four starbursting regions. Maps of the H-alpha radial velocity and FWHM are discussed. No underlying broad line region was detected from either galaxy as the emission lines are well-fitted with single Gaussian profiles only. Electron temperatures and densities as well as the abundances of helium, oxygen, nitrogen, and sulphur were computed from spectra integrated over the whole gala...

  5. Raman Spectroscopic Studies of Methane Gas Hydrates

    DEFF Research Database (Denmark)

    Hansen, Susanne Brunsgaard; Berg, Rolf W.

    2009-01-01

    A brief review of the Raman spectroscopic studies of methane gas hydrates is given, supported by some new measurements done in our laboratory.......A brief review of the Raman spectroscopic studies of methane gas hydrates is given, supported by some new measurements done in our laboratory....

  6. Yeast cytochrome c integrated with electronic elements: a nanoscopic and spectroscopic study down to single-molecule level

    Energy Technology Data Exchange (ETDEWEB)

    Delfino, I [Biophysics and Nanoscience Centre, CNISM, Facolta di Scienze, Universita della Tuscia, I-01100 Viterbo (Italy); Bonanni, B [Biophysics and Nanoscience Centre, CNISM, Facolta di Scienze, Universita della Tuscia, I-01100 Viterbo (Italy); Andolfi, L [Biophysics and Nanoscience Centre, CNISM, Facolta di Scienze, Universita della Tuscia, I-01100 Viterbo (Italy); Baldacchini, C [Biophysics and Nanoscience Centre, CNISM, Facolta di Scienze, Universita della Tuscia, I-01100 Viterbo (Italy); Bizzarri, A R [Biophysics and Nanoscience Centre, CNISM, Facolta di Scienze, Universita della Tuscia, I-01100 Viterbo (Italy); Cannistraro, S [Biophysics and Nanoscience Centre, CNISM, Facolta di Scienze, Universita della Tuscia, I-01100 Viterbo (Italy)

    2007-06-06

    Various aspects of redox protein integration with nano-electronic elements are addressed by a multi-technique investigation of different yeast cytochrome c (YCC)-based hybrid systems. Three different immobilization strategies on gold via organic linkers are explored, involving either covalent bonding or electrostatic interaction. Specifically, Au surfaces are chemically modified by self-assembled monolayers (SAMs) exposing thiol-reactive groups, or by acid-oxidized single-wall carbon nanotubes (SWNTs). Atomic force microscopy and scanning tunnelling microscopy are employed to characterize the morphology and the electronic properties of single YCC molecules adsorbed on the modified gold surfaces. In each hybrid system, the protein molecules are stably assembled, in a native configuration. A standing-up arrangement of YCC on SAMs is suggested, together with an enhancement of the molecular conduction, as compared to YCC directly assembled on gold. The electrostatic interaction with functionalized SWNTs allows several YCC adsorption geometries, with a preferential high-spin haem configuration, as outlined by Raman spectroscopy. Moreover, the conduction properties of YCC, explored in different YCC nanojunctions by conductive atomic force microscopy, indicate the effectiveness of electrical conduction through the molecule and its dependence on the electrode material. The joint employment of several techniques confirms the key role of a well-designed immobilization strategy, for optimizing biorecognition capabilities and electrical coupling with conductive substrates at the single-molecule level, as a starting point for advanced applications in nano-biotechnology.

  7. Integrated microfluidic spectroscopic sensor using arrayed waveguide grating

    Science.gov (United States)

    Hu, Zhixiong; Glidle, Andrew; Ironside, Charles N.; Sorel, Marc; Strain, Michael; Cooper, Jonathan M.; Yin, Huabing

    2013-08-01

    With non-invasive properties and high sensitivities, portable optical biosensors are extremely desirable for point-of-care (POC) applications. Lab-on-a-chip technology such as microfluidics has been treated as an ideal approach to integrate complex sample processing and analysis units with optical detection elements. The work in this paper has developed an integrated dispersive component in combination with a microfluidic chip, providing a portable and inexpensive platform for on-chip spectroscopic sensing. We demonstrate an integrated microfluidic spectroscopic sensor by using an arrayed waveguide grating (AWG) device. In particular, a visible AWG device (λc=680nm) with chip size of 12.1mm by 1.5mm was designed and fabricated by employing flamed hydrolysis deposited (FHD) silica as the waveguide material. A straight input waveguide is used to perform device characterization while a perpendicular curved waveguide is employed to introduce laser excitation light. A polymer microfluidic chip is integrated with the AWG device by oxygen plasma bonding. To prove effectiveness of the integrated spectroscopic sensor, fluorescence spectrum of an organic fluorophore (Cy5) was tested. Reconstructed spectrum by using the AWG device is compared with the outcome from a conventional spectrometer and a good consistency is presented.

  8. Spectroscopic studies of copper enzymes

    Energy Technology Data Exchange (ETDEWEB)

    Dooley, D.M.; Moog, R.; Zumft, W.; Koenig, S.H.; Scott, R.A.; Cote, C.E.; McGuirl, M.

    1986-05-01

    Several spectroscopic methods, including absorption, circular dichroism (CD), magnetic CD (MCD), X-ray absorption, resonance Raman, EPR, NMR, and quasi-elastic light-scattering spectroscopy, have been used to probe the structures of copper-containing amine oxidases, nitrite reductase, and nitrous oxide reductase. The basic goals are to determine the copper site structure, electronic properties, and to generate structure-reactivity correlations. Collectively, the results on the amine oxidases permit a detailed model for the Cu(II) sites in these enzymes to be constructed that, in turn, rationalizes the ligand-binding chemistry. Resonance Raman spectra of the phenylhydrazine and 2,4-dinitrophenyl-hydrazine derivatives of bovine plasma amine oxidase and models for its organic cofactor, e.g. pyridoxal, methoxatin, are most consistent with methoxatin being the intrinsic cofactor. The structure of the Cu(I) forms of the amine oxidases have been investigated by X-ray absorption spectroscopy (XAS); the copper coordination geometry is significantly different in the oxidized and reduced forms. Some anomalous properties of the amine oxidases in solution are explicable in terms of their reversible aggregation, which the authors have characterized via light scattering. Nitrite and nitrous oxide reductases display several novel spectral properties. The data suggest that new types of copper sites are present.

  9. Crystallization and spectroscopic studies of manganese malonate

    Indian Academy of Sciences (India)

    Varghese Mathew; Jochan Joseph; Sabu Jacob; K E Abraham

    2010-08-01

    The preparation of manganese malonate crystals by gel method and its spectroscopic studies are reported. X-ray diffraction (XRD) pattern reveals the crystalline nature. The FTIR and FT Raman spectra of the crystals are recorded and the vibrational assignments are given with possible explanations. Diffuse reflectance spectroscopy (DRS) is used to measure the bandgap (g) of the material.

  10. Studying Young Stars with Large Spectroscopic Surveys

    CERN Document Server

    Martell, Sarah L

    2015-01-01

    Galactic archaeology is the study of the history of star formation and chemical evolution in the Milky Way, based on present-day stellar populations. Studies of young stars are a key anchor point for Galactic archaeology, since quantities like the initial mass function and the star formation rate can be studied directly in young clusters and star forming regions. Conversely, massive spectroscopic Galactic archaeology surveys can be used as a data source for young star studies.

  11. Spectroscopic study of solar twins and analogues

    CERN Document Server

    Datson, Juliet; Portinari, Laura

    2014-01-01

    Context. Many large stellar surveys have been and are still being carried out, providing huge amounts of data, for which stellar physical parameters will be derived. Solar twins and analogues provide a means to test the calibration of these stellar catalogues because the Sun is the best-studied star and provides precise fundamental parameters. Solar twins should be centred on the solar values. Aims. This spectroscopic study of solar analogues selected from the Geneva-Copenhagen Survey (GCS) at a resolution of 48,000 provides effective temperatures and metallicities for these stars. We test whether our spectroscopic parameters, as well as the previous photometric calibrations, are properly centred on the Sun. In addition, we search for more solar twins in our sample. Methods. The methods used in this work are based on literature methods for solar twin searches and on methods we developed in previous work to distinguish the metallicity-temperature degeneracies in the differential comparison of spectra of solar ...

  12. Spectroscopic study of Mentha oils

    Science.gov (United States)

    Rai, A. K.; Singh, A. K.

    The visible fluorescence and excitation spectra of Mentha oils (Japanese mint oil, peppermint oil and spearmint oil) have been recorded. Different physical constants which are characteristic of the fluorescent molecules have been calculated for all three oils. Results reveal that the same group of organic compounds dominate in the oils of peppermint and spearmint, whereas some different compound is present in Japanese mint oil. It is also found that the fluorescence intensity of these oils is comparable to that of Rhodamine 6G dye in methanol solution. Our studies suggest that Mentha oils may be a useful lasing material in the 450-600 nm wavelength range.

  13. Nuclear spectroscopic studies. Progress report

    Energy Technology Data Exchange (ETDEWEB)

    Bingham, C.R.; Guidry, M.W.; Riedinger, L.L.; Sorensen, S.P.

    1994-02-18

    The Nuclear Physics group at UTK is involved in heavy-ion physics including both nuclear structure and reaction mechanisms. During the last year experimental work has been in 3 broad areas: structure of nuclei at high angular momentum, structure of nuclei far from stability, and ultra-relativistic heavy-ion physics. Results in these areas are described in this document under: properties of high-spin states, study of low-energy levels of nuclei far from stability, and high-energy heavy-ion physics (PHENIX, etc.). Another important component of the work is theoretical interpretation of experimental results (Joint Institute for Heavy Ion Research).

  14. Nuclear spectroscopic studies. Progress report

    Energy Technology Data Exchange (ETDEWEB)

    Bingham, C.R.; Guidry, M.W.; Riedinger, L.L.; Sorensen, S.P.

    1993-02-08

    The Nuclear Physics group at the University of Tennessee, Knoxville is involved in several aspects of heavy-ion physics including both nuclear structure and reaction mechanisms. While our main emphasis is on experimental problems involving heavy-ion accelerators, we have maintained a strong collaboration with several theorists in order to best pursue the physics of our measurements. During the last year we have led several experiments at the Holifield Heavy Ion Research Facility and participated in others at Argonne National Laboratory. Also, we continue to be very active in the collaboration to study ultra-relativistic heavy ion physics utilizing the SPS accelerator at CERN in Geneva, Switzerland and in a RHIC detector R&D project. Our experimental work is in four broad areas: (1) the structure of nuclei at high angular momentum, (2) heavy-ion induced transfer reactions, (3) the structure of nuclei far from stability, and (4) ultra-relativistic heavy-ion physics. The results of studies in these particular areas will be described in this document in sections IIA, IIB, IIC, and IID, respectively. Areas (1), (3), and (4) concentrate on the structure of nuclear matter in extreme conditions of rotational motion, imbalance of neutrons and protons, or very high temperature and density. Area (2) pursues the transfer of nucleons to states with high angular momentum, both to learn about their structure and to understand the transfer of particles, energy, and angular momentum in collisions between heavy ions. An important component of our program is the strong emphasis on the theoretical aspects of nuclear structure and reactions.

  15. Structural and spectroscopic studies of surfaces

    CERN Document Server

    Laitenberger, P

    1996-01-01

    and on a 10ML thick Ar spacer layer, a remarkable substrate dependence is revealed. A new STM-based technique for fabricating simple metal-structures with dimensions in the 10-100nm regime which are partially electrically isolated from their environment was developed in collaboration with Dr. L. A. Silva. This technique employs the STM tip as a mechanical nanofabrication tool to machine gaps into a thin metallic film deposited on an insulating substrate, which laterally confine and electrically isolate the desired metal regions. Several metal structures, such as nanoscale wires and pads, were successfully created. Finally, the conceptual basis and present stage of construction of a new surface analytical tool, the Scanning Probe Energy Loss Spectrometer (SPELS), is discussed. The SPELS offers the exciting prospect of collecting structural as well as spectroscopic information with a spatial resolution of a few nanometres. Once successfully developed, it will be ideally suited for spectroscopic studies of nanos...

  16. Spectroscopic studies of star forming regions

    OpenAIRE

    2006-01-01

    This paper reviews the results of studies of star forming regions, carried out at the Konkoly Observatory in the last two decades. The studies involved distance determination of star-forming dark clouds, search for candidate pre-main sequence stars, and determination of the masses and ages of the candidates by spectroscopic follow-up observations. The results expanded the list of the well-studied star forming regions in our galactic environment. Data obtained by this manner may be useful in a...

  17. Fourier Transform Infrared Spectroscopic Studies in Flotation

    Institute of Scientific and Technical Information of China (English)

    2001-01-01

    Fourier transform infrared (FTIR) spectroscopy has been extensively employed in flotation research.The work done by the author and co-workers has been reported.A comparison has been made among the different FTIR spectroscopic techniques,e.g.,transmission FTIR spectroscopy,diffuse reflectance infrared Fourier transform (DRIFT) spectroscopy,and attenuated total reflectance (ATR) FTIR spectroscopy.FTIR spectroscopy has been used to study the mechanism of interaction between the collector and the surfaces of different minerals,the mechanism of action of the depressant in improving the selectivity of flotation,and the mechanism of adsorption of the polymeric modifying reagent on mineral surfaces.The interaction between particles in mineral suspension has also been studied by FTIR spectroscopy.

  18. Fundamental spectroscopic studies of carbenes and hydrocarbon radicals

    Energy Technology Data Exchange (ETDEWEB)

    Gottlieb, C.A.; Thaddeus, P. [Harvard Univ., Cambridge, MA (United States)

    1993-12-01

    Highly reactive carbenes and carbon-chain radicals are studied at millimeter wavelengths by observing their rotational spectra. The purpose is to provide definitive spectroscopic identification, accurate spectroscopic constants in the lowest vibrational states, and reliable structures of the key intermediates in reactions leading to aromatic hydrocarbons and soot particles in combustion.

  19. Preparation of cesium targets for gamma-spectroscopic studies

    Science.gov (United States)

    Bhattacharyya, S.; Basu, S. K.; Chanda, S.; Deb, P.; Eqbal, Md; Kundu, S.; Joseph, D.

    2000-11-01

    A procedure to prepare monoisotopic cesium compound targets for gamma-spectroscopic experiments is described. Using this procedure, uniform targets up to thicknesses of 0.6-1.2 mg/cm 2 were prepared and used for in-beam spectroscopic studies. The purity of the target was tested by energy dispersive X-ray fluorescence (EDXRF) measurements.

  20. Spectroscopic studies of microwave plasmas containing hexamethyldisiloxane

    Science.gov (United States)

    Nave, A. S. C.; Mitschker, F.; Awakowicz, P.; Röpcke, J.

    2016-10-01

    Low-pressure microwave discharges containing hexamethyldisiloxane (HMDSO) with admixtures of oxygen and nitrogen, used for the deposition of silicon containing films, have been studied spectroscopically. Optical emission spectroscopy (OES) in the visible spectral range has been combined with infrared laser absorption spectroscopy (IRLAS). The experiments were carried out in order to analyze the dependence of plasma chemical phenomena on power and gas mixture at relatively low pressures, up to 50 Pa, and power values, up to 2 kW. The evolution of the concentration of the methyl radical, CH3, and of seven stable molecules, HMDSO, CH4, C2H2, C2H4, C2H6, CO and CO2, was monitored in the plasma processes by in situ IRLAS using tunable lead salt diode lasers (TDL) and external-cavity quantum cascade lasers (EC-QCL) as radiation sources. To achieve reliable values for the gas temperature inside and outside the plasma bulk as well as for the temperature in the plasma hot and colder zones, which are of great importance for calculation of species concentrations, three different methods based on emission and absorption spectroscopy data of N2, CH3 and CO have been used. In this approach line profile analysis has been combined with spectral simulation methods. The concentrations of the various species, which were found to be in the range between 1011 to 1015 cm-3, are in the focus of interest. The influence of the discharge parameters power, pressure and gas mixture on the molecular concentrations has been studied. To achieve further insight into general plasma chemical aspects the dissociation of the HMDSO precursor gas including its fragmentation and conversion to the reaction products was analyzed in detail.

  1. Time resolved spectroscopic studies on some nanophosphors

    Indian Academy of Sciences (India)

    Harish Chander; Santa Chawla

    2008-06-01

    Time resolved spectroscopy is an important tool for studying photophysical processes in phosphors. Present work investigates the steady state and time resolved photoluminescence (PL) spectroscopic characteristics of ZnS, ZnO and (Zn, Mg)O nanophosphors both in powder as well as thin film form. Photoluminescence (PL) of ZnS nanophosphors typically exhibit a purple/blue emission peak termed as self activated (SA) luminescence and emission at different wavelengths arising due to dopant impurities e.g. green emission for ZnS : Cu, orange emission for ZnS : Mn and red emission for ZnS : Eu. The lifetimes obtained from decay curves range from ns to ms level and suggest the radiative recombination path involving donor–acceptor pair recombination or internal electronic transitions of the impurity atom. A series of ZnMgO nanophosphor thin films with varied Zn : Mg ratios were prepared by chemical bath deposition. Photoluminescence (PL) excitation and emission spectra exhibit variations with changing Mg ratio. Luminescence lifetime as short as 10-10 s was observed for ZnO and ZnMgO (100 : 10) nanophosphors. With increasing Mg ratio, PL decay shifts into microsecond range. ZnO and ZnMgO alloys up to 50% Mg were prepared as powder by solid state mixing and sintering at high temperature in reducing atmosphere. Time resolved decay of PL indicated lifetime in the microsecond time scale. The novelty of the work lies in clear experimental evidence of dopants (Cu, Mn, Eu and Mg) in the decay process and luminescence life times in II–VI semiconductor nanocrystals of ZnS and ZnO. For ZnS, blue self activated luminescence decays faster than Cu and Mn related emission. For undoped ZnO nanocrystals, PL decay is in the nanosecond range whereas with Mg doping the decay becomes much slower in the microsecond range.

  2. Spectroscopic studies of ion implanted PPV films

    Energy Technology Data Exchange (ETDEWEB)

    Moreau, C. (Cavendish Lab., Univ. of Cambridge (United Kingdom)); Friend, R.H. (Cavendish Lab., Univ. of Cambridge (United Kingdom)); Sarnecki, G.J. (Cavendish Lab., Univ. of Cambridge (United Kingdom)); Lucas, B. (LEPOFI, Faculte des Sciences, 87 - Limoges (France)); Moliton, A. (LEPOFI, Faculte des Sciences, 87 - Limoges (France)); Ratier, B. (LEPOFI, Faculte des Sciences, 87 - Limoges (France)); Belorgeot, C. (Lab. de Physique Moleculaire, Faculte des Sciences, 87 - Limoges (France))

    1993-03-15

    The main results of the spectroscopic analyses (infrared and ultraviolet - visible - near infrared) carried out on PPV films before and after ion implantation with halogen and alkali ions are presented in this paper. The influence of both ions nature and implantation parameters on optical properties of this polymer have been pointed out and the appearance of a weak band due to doping has been observed by infrared spectroscopy. (orig.)

  3. Integrated Al2O3:Er3+ amplifiers: The impact of fast spectroscopic quenching processes

    NARCIS (Netherlands)

    Agazzi, L.; Bradley, J.D.B.; Wörhoff, K.; Pollnau, M.

    2011-01-01

    We report a number of recently demonstrated integrated Al2O3:Er3+ devices and present spectroscopic investigations revealing the presence of a fast quenching mechanism – undetected in typical luminescence decay measurements – which limits the Al2O3:Er3+ amplifier performance.

  4. A Spectroscopic Study of Kepler Asteroseismic Targets

    CERN Document Server

    Molenda-Zakowicz, J; Latham, D W; Jerzykiewicz, M

    2009-01-01

    Reported are spectroscopic observations of 15 candidates for Kepler primary asteroseismic targets and 14 other stars in the Kepler field, carried out at three observatories (see the footnote). For all these stars, the radial velocities, effective temperature, surface gravity, metallicity, and the projected rotational velocity are derived from two separate sets of data by means of two independent methods. In addition, MK type is estimated from one of these sets of data. Three stars, HIP 94335, HIP 94734, and HIP 94743, are found to have variable radial-velocity. For HIP 94335 = FL Lyr, a well-known Algol-type eclipsing variable and a double-lined spectroscopic binary, the orbital elements computed from our data agree closely with those of Popper et al. For HIP 94734 and HIP 94743 = V2077 Cyg, which we discover to be single-lined systems, orbital elements are derived. In addition, from our value of the orbital period and the Hipparcos epoch photometry, HIP 94743 is demonstrated to be a detached eclipsing binary...

  5. Development of a Biosensor Nanofluidic Platform for Integration with Terahertz Spectroscopic System

    Science.gov (United States)

    2014-06-27

    Public Release; Distribution Unlimited Development of a Biosensor Nanofluidic Platform for Integration With Terahertz Spectroscopic System The views...VA 22902 -8734 ABSTRACT Number of Papers published in peer-reviewed journals: Development of a Biosensor Nanofluidic Platform for Integration With...in sub-THz range required less than 0.01 ng of dry material. The developed highly sensitive biosensors operating at room temperature with

  6. Spectroscopic studies in open quantum systems

    CERN Document Server

    Rotter, I; Pichugin, K N; Seba, P

    2000-01-01

    The spectroscopic properties of an open quantum system are determined by theeigenvalues and eigenfunctions of an effective Hamiltonian H consisting of theHamiltonian H_0 of the corresponding closed system and a non-Hermitiancorrection term W arising from the interaction via the continuum of decaychannels. The eigenvalues E_R of H are complex. They are the poles of theS-matrix and provide both the energies and widths of the states. We illustratethe interplay between Re(H) and Im(H) by means of the different interferencephenomena between two neighboured resonance states. Level repulsion along thereal axis appears if the interaction is caused mainly by Re(H) while abifurcation of the widths appears if the interaction occurs mainly due toIm(H). We then calculate the poles of the S-matrix and the correspondingwavefunctions for a rectangular microwave resonator with a scatter as afunction of the area of the resonator as well as of the degree of opening to aguide. The calculations are performed by using the method o...

  7. An integral-field spectroscopic strong lens survey

    Energy Technology Data Exchange (ETDEWEB)

    Bolton, Adam S [Harvard-Smithsonian Center for Astrophysics, 60 Garden St. MS-20, Cambridge, MA 02138 (United States); Burles, Scott [Department of Physics and Kavli Institute, Massachusetts Institute of Technology, 77 Massachusetts Ave., Cambridge, MA 02139 (United States)

    2007-12-15

    We present the observational results of a survey for strong gravitational lens systems consisting of extended emission-line galaxies lensed by intervening early-type galaxies, conducted using integral field units (IFUs) of the Magellan IMACS and Gemini GMOS-N spectrographs. These data are highly valuable for corroborating the lensing interpretation of Hubble Space Telescope imaging data. We show that in many cases, ground-based IFU spectroscopy is in fact competitive with space-based imaging for the measurement of the mass model parameters of the lensing galaxy. We demonstrate a novel technique of three-dimensional gravitational lens modeling for a single lens system with a resolved lensed rotation curve. We also describe the details of our custom IFU data analysis software, which performs optimal multi-fiber extraction, relative and absolute wavelength calibration to a few hundredths of a pixel RMS and nearly Poisson-limited sky subtraction.

  8. Spectroscopic Studies of Nearby Cool Stars: The DUNES Sample

    Science.gov (United States)

    Maldonado, J.; Martinez-Arnáiz, R. M.; Eiroa, C.; Montes, D.

    At the universities of Madrid we are carrying out a systematic analysis of the spectroscopic properties of the nearby (dDUNES, a Herschel OTKP aiming at detecting and studying cold, faint dust disks around nearby stars. In this contribution we present some preliminary results on the kinematics of the DUNES sample.

  9. MOSSBAUER SPECTROSCOPIC STUDIES ON 3 DIFFERENT TYPES OF CROCIDOLITE FIBERS

    NARCIS (Netherlands)

    POLLAK, H; GULUMIAN, M

    Mossbauer spectroscopic studies have shown that the M1 cationic site in native UICC crocidolite is populated by both ferric and ferrous ions, whereas the M2 and the M3 sites are exclusively occupied by ferric and ferrous ions, respectively. The detoxification of these fibres increased the ferric ion

  10. Inhibition of urinary calculi -- a spectroscopic study

    Science.gov (United States)

    Manciu, Felicia; Govani, Jayesh; Durrer, William; Reza, Layra; Pinales, Luis

    2008-10-01

    Although a considerable number of investigations have already been undertaken and many causes such as life habits, metabolic disorders, and genetic factors have been noted as sources that accelerate calculi depositions and aggregations, there are still plenty of unanswered questions regarding efficient inhibition and treatment mechanisms. Thus, in an attempt to acquire more insights, we propose here a detailed scientific study of kidney stone formation and growth inhibition based on a traditional medicine approach with Rotula Aquatica Lour (RAL) herbal extracts. A simplified single diffusion gel growth technique was used for synthesizing the samples for the present study. The unexpected Zn presence in the sample with RAL inhibitor, as revealed by XPS measurements, explains the inhibition process and the dramatic reflectance of the incident light observed in the infrared transmission studies. Raman data demonstrate potential binding of the inhibitor with the oxygen of the kidney stone. Photoluminescence results corroborate to provide additional evidence of Zn-related inhibition.

  11. Fundamental spectroscopic studies of some atmospheric pollutants

    Energy Technology Data Exchange (ETDEWEB)

    Findley, G.L.; McGlynn, S.P.

    1980-01-01

    Molecular electronic transitions that lie in the vuv (vacuum ultraviolet) spectral region initiate many harmful photochemical modifications in the upper atmosphere. Consequently, investigations have focused on molecules that are primary atmospheric pollutants, but which are simple enough structurally to yield detailed photophysical information. Terminal electronic states for vuv transitions can be either valence or Rydberg and, at low enough energies, the distinction between the two becomes fuzzy. A major thrust of this program has been the classification and characterization of Rydberg transitions in an attempt to gain insight into Rydberg/valence state mixing Rydberg studies. It is concluded that in order to understand the nature of photochemical reactions of molecules in the upper atmosphere, it is necessary to understand the structure and function of high-energy molecular electronic states. It is also necessary to understand the ways in which these states interact and, thereby, facilitate energy transfer. The study of molecular Rydberg states provides information crucial to such an understanding.

  12. SPECTROSCOPIC STUDY OF SEA BUCKTHORN EXTRACTS

    Directory of Open Access Journals (Sweden)

    Carmen Mihaela Topală

    2014-11-01

    Full Text Available The application of sea buckthorn oil is to incorporate the oil into foodstuffs such as milk, yoghurt, cheese, butter, juice and snacks which represents new opportunities for food manufacturers, food supplements and nutraceuticals providing nutritional supports. The FTIR spectroscopy is a powerful technique for assessing food production and studied materials provides fundamental information on the behavior of the spectral metabolites and bio product. The extracts were studied from two varieties of sea buckthorn oil Pitesti I and II. Oil obtained from peel and seeds by the Soxhlet extraction with hexane solvent and CO2 supercriticalwas analyzed by FTIR spectroscopy. The concentration of fatty acids in oil extracted from seeds and peels was similar in both extraction techniques.

  13. Spectroscopic analysis of bones for forensic studies

    Science.gov (United States)

    Tofanelli, Mirko; Pardini, Lorenzo; Borrini, Matteo; Bartoli, Fulvio; Bacci, Alessandra; D'Ulivo, Alessandro; Pitzalis, Emanuela; Mascherpa, Marco Carlo; Legnaioli, Stefano; Lorenzetti, Giulia; Pagnotta, Stefano; de Holanda Cavalcanti, Gildo; Lezzerini, Marco; Palleschi, Vincenzo

    2014-09-01

    The elemental analysis of human bones can give information about the dietary habits of the deceased, especially in the last years of their lives, which can be useful for forensic studies. The most important requirement that must be satisfied for this kind of analysis is that the concentrations of analyzed elements are the same as ante mortem. In this work, a set of bones was analyzed using Laser-Induced Breakdown Spectroscopy (LIBS) and validated using Inductively Coupled Plasma-Optical Emission Spectroscopy (ICP-OES), in order to compare those two techniques and to investigate the effect of possible alterations in the elemental concentrations' proportion resulting from the treatment usually applied for preparing the bones for traditional forensic analysis. The possibility that elemental concentrations' changes would occur after accidental or intentional burning of the bones was also studied.

  14. Spectroscopic analysis of bones for forensic studies

    Energy Technology Data Exchange (ETDEWEB)

    Tofanelli, Mirko [Applied and Laser Spectroscopy Laboratory, Institute of Chemistry of Organometallic Compounds, Research Area of CNR, Via G. Moruzzi, 1, 56124 Pisa (Italy); Pardini, Lorenzo [Institut für Physik und IRIS Adlershof, Humboldt-Universität zu Berlin, Zum Großen Windkanal 6, 12489 Berlin (Germany); Borrini, Matteo [Research Centre in Evolutionary Anthropology and Palaeoecology, School of Natural Sciences and Psychology, Liverpool John Moores University, Byrom Street, Liverpool (United Kingdom); Bartoli, Fulvio; Bacci, Alessandra [Department of Biology, University of Pisa, Via A. Volta, 4, 56126 Pisa (Italy); D’Ulivo, Alessandro; Pitzalis, Emanuela; Mascherpa, Marco Carlo; Legnaioli, Stefano; Lorenzetti, Giulia; Pagnotta, Stefano [Applied and Laser Spectroscopy Laboratory, Institute of Chemistry of Organometallic Compounds, Research Area of CNR, Via G. Moruzzi, 1, 56124 Pisa (Italy); Holanda Cavalcanti, Gildo de [Instituto de Fìsica, Universidade Federal Fluminense, Av. Gal. Milton Tavares de Souza, s/no Campus da Praia Vermelha, CEP 24210-346, Niterói, Rio de Janeiro (Brazil); Lezzerini, Marco [Department of Earth Sciences, University of Pisa, Via Santa Maria, 53, 56126 Pisa (Italy); Palleschi, Vincenzo, E-mail: vincenzo.palleschi@cnr.it [Applied and Laser Spectroscopy Laboratory, Institute of Chemistry of Organometallic Compounds, Research Area of CNR, Via G. Moruzzi, 1, 56124 Pisa (Italy)

    2014-09-01

    The elemental analysis of human bones can give information about the dietary habits of the deceased, especially in the last years of their lives, which can be useful for forensic studies. The most important requirement that must be satisfied for this kind of analysis is that the concentrations of analyzed elements are the same as ante mortem. In this work, a set of bones was analyzed using Laser-Induced Breakdown Spectroscopy (LIBS) and validated using Inductively Coupled Plasma–Optical Emission Spectroscopy (ICP-OES), in order to compare those two techniques and to investigate the effect of possible alterations in the elemental concentrations' proportion resulting from the treatment usually applied for preparing the bones for traditional forensic analysis. The possibility that elemental concentrations' changes would occur after accidental or intentional burning of the bones was also studied. - Highlights: • The LIBS analysis of (animal) bones is presented, to establish its feasibility for forensic studies. • Untreated bones and bones subjected to high temperatures (boiled, burned) were analyzed. • A simple calibration, using a single reference sample, gave reasonable quantitative results. • The comparison of the results demonstrates that LIBS analysis can provide nutritional information. • The nutritional information obtained are the same on untreated, boiled and burned bones.

  15. Spectroscopic studies of lead halo borate glasses

    Science.gov (United States)

    Sekhar, K. Chandra; Hameed, Abdul; Chary, M. Narasimha; Shareefuddin, Md.

    2015-06-01

    Glasses in the system xPbF2-(30-x) PbO-69B2O3-1CuO (x=5, 10, 15, 20, & 25 mole %) were prepared by melt quenching method and they are characterized by XRD to confirm the glassy nature. Electron Paramagnetic Resonance (EPR) studies at room temperature in the X-band frequencies and FTIR studies on prepared glass systems were reported. The non-linear variation of spin-Hamiltonian parameters with PbF2 content indicated the change in the ligand field strength around Cu2+ ions in the host glass. The ground state of Cu2+ ions in the glass is designated as dx2-y2 orbital (2B1g) while the observed symmetry around it is tetragonally distorted octahedral. The molecular orbital coefficients α2, β2 and β12 are evaluated for Cu2+ doped samples. From the FTIR studies it was observed that the glass made up of BO3 and BO4 units.

  16. Progress report on nuclear spectroscopic studies

    Energy Technology Data Exchange (ETDEWEB)

    Bingham, C.R.; Guidry, M.W.; Riedinger, L.L.; Sorensen, S.P.

    1994-02-18

    The Nuclear Physics group at the University of Tennessee, Knoxville (UTK) is involved in several aspects of heavy-ion physics including both nuclear structure and reaction mechanisms. While the main emphasis is on experimental problems, the authors have maintained a strong collaboration with several theorists in order to best pursue the physics of their measurements. During the last year they have had several experiments at the ATLAS at Argonne National Laboratory, the GAMMASPHERE at the LBL 88 Cyclotron, and with the NORDBALL at the Niels Bohr Institute Tandem. Also, they continue to be very active in the WA93/98 collaboration studying ultra-relativistic heavy ion physics utilizing the SPS accelerator at CERN in Geneva, Switzerland and in the PHENIX Collaboration at the RHIC accelerator under construction at Brookhaven National Laboratory. During the last year their experimental work has been in three broad areas: (1) the structure of nuclei at high angular momentum, (2) the structure of nuclei far from stability, and (3) ultra-relativistic heavy-ion physics. The results of studies in these particular areas are described in this document. These studies concentrate on the structure of nuclear matter in extreme conditions of rotational motion, imbalance of neutrons and protons, or very high temperature and density. Another area of research is heavy-ion-induced transfer reactions, which utilize the transfer of nucleons to states with high angular momentum to learn about their structure and to understand the transfer of particles, energy, and angular momentum in collisions between heavy ions.

  17. Spectroscopic Studies of Atmospheric Aerosol Chemistry

    Science.gov (United States)

    Wamsley, R.; Leather, K.; Horn, A. B.; Percival, C.

    2008-12-01

    Particles are ubiquitous in the troposphere and are involved in chemical and physical processes affecting the composition of the atmosphere, climate, cloud albedo and human health (Finlayson-Pitts and Pitts, 2000). Organic species, such as alcohols, carboxylic acids, ketones, aldehydes, aromatics, alkenes and alkanes, originate both from anthropogenic and natural sources and comprise a large component of atmospheric particles. Gas-phase species, such as ozone, can oxidize these organics, changing the particle's oxygen-to carbon ratio and potentially altering its hygroscopicity, viscosity, morphology and reactivity. One reaction in particular, that between ozone and oleic acid, has been the focus of several recent studies and extensively researched by Ziemann (2005). Oleic acid reacts readily with ozone and has a low vapor pressure making this reaction convenient to study in the laboratory and has become the benchmark for studying heterogeneous reactions representing the oxidative processing of atmospheric organic aerosols. A critical source of uncertainty in reactivity estimates is a lack of understanding of the mechanism through which some VOCs are oxidized. This knowledge gap is especially critical for aromatic compounds. Because the intermediate reaction steps and products of aromatics oxidation are unknown, chemical mechanisms incorporate parameters estimated from environmental chamber experiments to represent their overall contribution to ozone formation, e.g. Volkamer et al. ( 2006). Previous studies of uncertainties in incremental reactivity estimates for VOCs found that the representation of aromatics chemistry contributed significantly to the estimated 40 - 50% uncertainties in the incremental reactivities of common aromatic compounds Carter et al. (2002). This study shows development of an effective IR method that can monitor the reaction and hence obtain the kinetics of the ozonolysis of an aromatic compound in the aerosol phase. The development of such

  18. Study of Gallstones by Spectroscopic Methods

    Science.gov (United States)

    Pichugina, A. A.; Tsyro, L. V.; Afanasyev, D. A.; Kiselev, S. A.; Unger, F. G.

    2017-03-01

    We have conducted studies of cholesterol gallstones by electron paramagnetic resonance (EPR), x-ray diffraction (XRD), and nuclear magnetic resonance (1H NMR). The results obtained indicate that the cholesterol gallstone spectra are identical. We have used EPR to establish the presence in the gallstones of species containing open shell spin orbitals, which act as centers for colloidal particles. The 1H NMR spectra and the XRD data indicate the presence in the gallstones of cholesterol and structures representing a desmosterol transition, which form shells around the spin centers.

  19. Nonlinear spectroscopic studies of interfacial molecular ordering

    Energy Technology Data Exchange (ETDEWEB)

    Superfine, R.

    1991-07-01

    The second order nonlinear optical processes of second harmonic generation and sum frequency generation are powerful new probes of surfaces. They possess unusual surface sensitivity due to the symmetry properties of the nonlinear susceptibility. In particular, infrared-visible sum frequency generation (SFG) can obtain the vibrational spectrum of sub-monolayer coverages of molecules. In this thesis, we explore the unique information that can be obtained from SFG. We take advantage of the sensitivity of SFG to the conformation of alkane chains to study the interaction between adsorbed liquid crystal molecules and surfactant treated surfaces. The sign of the SFG susceptibility depends on the sign of the molecular polarizability and the orientation, up or down, of the molecule. We experimentally determine the sign of the susceptibility and use it to determine the absolute orientation to obtain the sign of the molecular polarizability and show that this quantity contains important information about the dynamics of molecular charge distributions. Finally, we study the vibrational spectra and the molecular orientation at the pure liquid/vapor interface of methanol and water and present the most detailed evidence yet obtained for the structure of the pure water surface. 32 refs., 4 figs., 2 tabs.

  20. Progress report on nuclear spectroscopic studies

    Energy Technology Data Exchange (ETDEWEB)

    Bingham, C.R.; Riedinger, L.L.; Sorensen, S.P.

    1996-01-16

    The experimental program in nuclear physics at the University of Tennessee, Knoxville, is led by Professors Carrol Bingham, Lee Riedinger, and Soren Sorenseni who respectively lead the studies of the exotic decay modes of nuclei far from stability, the program of high-spin research, and our effort in relativistic heavy-ion physics. Over the years, this broad program of research has been successful partially because of the shared University resources applied to this group effort. The proximity of the Oak Ridge National Laboratory has allowed us to build extremely strong programs of joint research, and in addition to play an important leadership role in the Joint Institute for Heavy Ion Research (JIHIR). Our experimental program is also very closely linked with those at other national laboratories: Argonne (collaborations involving the Fragment Mass Analyzer (FMA) and {gamma}-ray arrays), Brookhaven (the RHIC and Phenix projects), and Berkeley (GAMMASPHERE). We have worked closely with a variety of university groups in the last three years, especially those in the UNISOR and now UNIRIB collaborations. And, in all aspects of our program, we have maintained close collaborations with theorists, both to inspire the most exciting experiments to perform and to extract the pertinent physics from the results. The specific areas discussed in this report are: properties of high-spin states; study of low-energy levels of nuclei far from stability; and high energy heavy-ion physics.

  1. Synthesis and Spectroscopic Study of Coumarin Derivatives

    Institute of Scientific and Technical Information of China (English)

    YAO Chun-feng; ZENG He-ping

    2011-01-01

    Five new coumarin amide derivatives were synthesized with coupling reagent,the structures of which were characterized by IR,1H NMR,13C NMR,MS and element analysis.Their spectral properties were studied in dichloromethane,in N,N-dimethylformamide(DMF) and in solid state.Solvent polarity has less influence on the UV-Vis maximum absorption at about 430 nm.The maximum emission wavelengths change from 464 nm to 474 nm in dichloromethane,from 476 nm to 482 nm in DMF and from 521 nm to 548 nm in solid state,respectively.The fluorescence intensities of compounds 8 and 9 were extremely strong in solvents or in solid state.Compounds 8 and 9 exhibited high fluorescenct quantumn yields in solution compared to compounds 4-7.The fluorescence lifetimes of all the compounds in solvents were measured.

  2. Terahertz spectroscopic study of benzodiazepine sedative hypnotics

    Science.gov (United States)

    Deng, Fusheng; Shen, Jingling; Wang, Xianfeng

    2011-08-01

    Terahertz time domain spectroscopy (THz-TDS) is used to the pure active ingredient of three benzodiazepine sedative hypnotics with similar molecular structure. The absorption spectra of them are studied in the range of 0.2~2.6THz. Based on the experiment, the theoretical simulation results of diazepam, nitrazepam and clonazepam are got by the Gaussian03 package of DFT/B3LYP/6-31G* method in single-molecule models. The experimental results show that even if the molecular structure and medicine property of them are similar, the accurate identification of them can still be done with their characteristic absorption spectra. Theoretical simulation results are well consistent with the experimental results. It demonstrates that absorption peaks of them in THz range mainly come from intra-molecular forces and are less affected by the intermolecular interaction and crystal effects.ô

  3. Fluorescence Spectroscopic Studies on Ovis Lactoperoxidase

    Directory of Open Access Journals (Sweden)

    P. V. Joseph

    2004-01-01

    Full Text Available Ovis lactoperoxidase (sLP, on excitation at 280 nm shows fluorescence emission of a single broad maximum at 332 nm. The conformational stability was measured by unfolding studies in urea and guanidine hydrochloride. The fluorescence intensity gradually decreased with increase in urea concentrations. The decline might have been caused by partial unfolding, affecting some of the tryptophan residues. In 5 M GuHCl concentrations, a red shift in emission maximum to 356 nm was observed. It indicates that tryptophan is buried in the interior of the hydrophobic environment in native folded state and inaccessible to solvent water but on unfolding all get exposed to aqueous environment. Acrylamide is an efficient quencher and the quenching process is essentially homogenous with all tryptophan being accessible. A little quenching is observed for KI is interpreted as sLP has tryptophan residues that are buried inside the core of the protein.

  4. Spectroscopic Studies of Exotic Nuclei at ISOLDE

    CERN Multimedia

    2002-01-01

    Experiment IS50 is designed to: a) Investigate the full range of the @b strength function of heavy (A~$>$~48)~K nuclei b)~Study the decay of isomeric states in n-deficient bromine nuclei (A~=~72 and 70). The heavy K isotopes appeared to have complex decay schemes, including feeding by the @b-decay of levels having open neutron channels (Beta decay energy Q(@b) exceeds neutron binding energy S^n); in addition, a large fraction of the delayed transitions populate excited levels in the daughter nuclei. The allowed @b-decay selects states in the daughter nucleus with wave functions having a large overlap with the initial state. Hence, the @b strength functions, deduced from these deca reveal simple structures correlated to the particle-hole excitation energies in the Ca nuclei. These results are valuable for the application of the shell-model calculations far from stability. The delayed neutron spectra are measured with a large area curved scintillator in coincidence either with high resolution Ge(Li) detectors, ...

  5. Spectroscopic studies in open quantum systems

    Science.gov (United States)

    Rotter; Persson; Pichugin; Seba

    2000-07-01

    The Hamiltonian H of an open quantum system is non-Hermitian. Its complex eigenvalues E(R) are the poles of the S matrix and provide both the energies and widths of the states. We illustrate the interplay between Re(H) and Im(H) by means of the different interference phenomena between two neighboring resonance states. Level repulsion may occur along the real or imaginary axis (the latter is called resonance trapping). In any case, the eigenvalues of the two states avoid crossing in the complex plane. We then calculate the poles of the S matrix and the corresponding wave functions for a rectangular microwave resonator with a scatter as a function of the area of the resonator as well as of the degree of opening to a waveguide. The calculations are performed by using the method of exterior complex scaling. Re(H) and Im(H) cause changes in the structure of the wave functions which are permanent, as a rule. The resonance picture obtained from the microwave resonator shows all the characteristic features known from the study of many-body systems in spite of the absence of two-body forces. The effects arising from the interplay between resonance trapping and level repulsion along the real axis are not involved in the statistical theory (random matrix theory).

  6. Fluorescence spectroscopic studies of DNA dynamics

    Energy Technology Data Exchange (ETDEWEB)

    Scalettar, B.A.

    1987-04-01

    Random solvent induced motions of DNA are manifest as nanosecond torsional oscillations of the helix backbone, nanosecond through millisecond bending deformations and overall rotational and translational diffusion of the polymer. Fluorescence spectroscopy is used to study this spectrum of DNA motions while ethidium monoazide was covalently bounded. The steady state fluorescence depolarization data indicate that the covalent monoazide/DNA complex exhibits internal motions characterized by an average angular amplitude of 26 degrees confirming reports of fast torsional oscillations in noncovalent ethidium bromide/DNA systems. Data obtained by use of a new polarized photobleaching recovery technique (FPR) reflect both the rotational dynamics of the polymer and the reversible photochemistry of the dye. To isolate the reorientational motion of the DNA, the FPR experiments were ran in two modes that differ only in the polarization of the bleaching light. A quotient function constructed from the data obtained in these two modes monitors only the rotational component of the FPR recovery. In specific applications those bending deformations of long DNA molecules that have characteristic relaxation times on the order of 100 microseconds have been resolved. A fluorescence correlation technique that relates fluctuations in particle number to center-of-mass motion was used to measure translational diffusion on coefficients of the plasmid PBR322 and a short oligomeric DNA. A theory that describes angular correlation in systems exhibiting cyclic, biologically directed reorientation and random Brownian rotation is developed.

  7. Spectroscopic studies of cold, gas-phase biomolecular ions

    Science.gov (United States)

    Rizzo, Thomas R.; Stearns, Jaime A.; Boyarkin, Oleg V.

    While the marriage of mass spectrometry and laser spectroscopy is not new, developments over the last few years in this relationship have opened up new horizons for the spectroscopic study of biological molecules. The combination of electrospray ionisation for producing large biological molecules in the gas phase together with cooled ion traps and multiple-resonance laser schemes are allowing spectroscopic investigation of individual conformations of peptides with more than a dozen amino acids. Highly resolved infrared spectra of single conformations of such species provide important benchmarks for testing the accuracy of theoretical calculations. This review presents a number of techniques employed in our laboratory and in others for measuring the spectroscopy of cold, gas-phase protonated peptides. We show examples that demonstrate the power of these techniques and evaluate their extension to still larger biological molecules.

  8. Study of Graphene Tunable Infrared Spectroscope Photoelectric Conversion Integrated Devices%石墨烯可调谐红外分光光电转换集成器件研究

    Institute of Scientific and Technical Information of China (English)

    张建寰; 庄杰民; 陈延平

    2013-01-01

    提出了一种基于石墨烯材料的、串联结构的、纳米尺度的单色器与光电转换一体的集成器件.对石墨烯外加偏置电压使其费密能级偏离电荷中性点,偏离的大小决定石墨烯载流子带间跃迁的光子能量阈值.测量光生载流子的变化,可以实现石墨烯光谱吸收特性测量;设计两级串联且外加不同偏置电压的石墨烯与光波导集成的结构,实现窄带光波信号的光电转换和测量;改变偏压可改变通带频率和带宽,实现光谱扫描电信号输出,即得到了石墨烯可调谐光谱分光器件,可取代光谱仪中的单色器和光电转换器,使红外光谱仪实现小型化.%The device with graphene material, series structure and nano scale to be integrated of monochromator and photoelectric converter was presented. The graphene was applied the bias voltage to make its Fermi level to deviate the charge neutratity point (CNP). The deviation magnitude is related to the threshold energy of the interband transition of graphene carriers. The measurement of graphene spectral absorption characteristics was realized by measuring the changes of thephotogenic charge carriers. The devices of graphene integrated with optical wave guide were designed with two stage series and different bias voltages, then the photoelectric conversion and measurement of the narrow band light wave signal were achieved. The passband frequency and bandwidth were changed by shifting the bias voltages, the spectral scanning electrical signal output was realized, and a tunable grapheme spectroscope was achieved. It can replace the monochromator and photoelectric converter in spectrometers and miniaturize the infrared spectrometer.

  9. PINGSoft: an IDL visualisation and manipulation tool for Integral Field Spectroscopic data

    CERN Document Server

    Rosales-Ortega, F F

    2010-01-01

    In this article we introduce PINGSoft, a set of IDL routines designed to visualise and manipulate, in an interactive and friendly way, Integral Field Spectroscopic data. The package is optimised for large databases and a fast visualisation rendering. PINGSoft includes routines to extract regions of interest by hand or within a given geometric aperture, to integrate the spectra within a given region, to convert between different IFS formats, to read, edit and write IFS data files, and some other miscellaneous codes especially useful in astronomy and spectroscopy. Here we describe its major characteristics and requirements, providing examples and describing its capabilities. The PINGSoft package is freely available at http://www.ast.cam.ac.uk/research/pings

  10. Spectroscopic and dynamical studies of highly energized small polyatomic molecules

    Energy Technology Data Exchange (ETDEWEB)

    Field, R.W.; Silbey, R.J. [Massachusetts Institute of Technology, Cambridge (United States)

    1993-12-01

    The authors have initiated a program to perform spectroscopic and dynamic studies of small molecules. Large amplitude motions in excited acetylene were discussed along with plans to record the dispersed fluorescence (DF) and the stimulated emission pumping (SEP) spectra. SEP spectra were reported for the formyl radical. A Fourier transform spectrometer was discussed with respect to its ability to probe the structure of radicals. This instrument is capable of performing studies using various techniques such as magnetic rotation spectroscopy and sub-Doppler sideband-OODR Zeman (SOODRZ) spectroscopy.

  11. Spectroscopic Studies of X-Ray Binary Pulsars

    Indian Academy of Sciences (India)

    F. Nagase

    2002-03-01

    Several new features of X-ray binary pulsars are revealed from recent observations with ASCA, RXTE, BeppoSAX and other X-ray observatories. Among these, I will review in this paper some recent progress in spectroscopic studies of accreting X-ray pulsars in binary systems (XBPs). First, I will discuss soft excess features observed in the energy spectra of XBPs and propose that it is a common feature for various subclasses of XBPs. Next I will present some recent results of high resolution spectroscopy with ASCA and Chandra.

  12. Raman spectroscopic studies on p-terphenyl under high pressure

    Science.gov (United States)

    Liu, Tianyuan; Xu, Shengnan; Sun, Chenglin; Zhou, Mi

    2014-11-01

    High-pressure Raman scattering studies are performed on p-terphenyl up to 5 GPa. The Raman activities of different symmetric molecules were analyzed by means of group theory methods. A phase transition was detected at 1.3 GPa from changes in the slope on plots of frequency versus pressure. The diminishing of internal modes indicated that the molecule symmetry transformed from C2 to D2h. This is an effective method for detecting planar molecular structure of p-terphenyl by ring-ring stretching vibration mode, which can provide a new spectroscopic evidence of planar conjugated polyphenyl molecular conformation.

  13. Vibrational spectroscopic studies of newly developed synthetic biopolymers.

    Science.gov (United States)

    Bista, Rajan K; Bruch, Reinhard F; Covington, Aaron M

    2010-05-01

    Vibrational spectroscopic techniques such as near-infrared (NIR), Fourier transform infrared (FTIR), and Raman spectroscopy are valuable diagnostic tools that can be used to elucidate comprehensive structural information of numerous biological samples. In this review article, we have highlighted the advantages of nanotechnology and biophotonics in conjunction with vibrational spectroscopic techniques in order to understand the various aspects of new kind of synthetic biopolymers termed as polyethylene glycol (PEG)ylated lipids. In contrast to conventional phospholipids, these novel lipids spontaneously form liposomes or nanovesicles upon hydration, without the supply of external activation energy. The amphiphiles considered in this study differ in their hydrophobic acyl chain length and contain different units of PEG hydrophilic headgroups. We have further explored the thermotropic phase behaviors and associated changes in the conformational order/disorder of such lipids by using variable-temperature FTIR and Raman spectroscopy. Phase transition temperature profiles and correlation between various spectral indicators have been identified by either monitoring the shifts in the vibrational peak positions or plotting vibrational peak intensity ratios in the C--H stretching region as a function of temperature. To supplement our observations of phase transformations, a thermodynamic approach known as differential scanning calorimetry (DSC) has been applied and revealed a good agreement with the infrared and Raman spectroscopic data. Finally, the investigation of thermal properties of lipids is extremely crucial for numerous purposes, thus the results obtained in this work may find application in a wide variety of studies including the development of PEGylated lipid based drug and substances delivery vehicles.

  14. The SDSS-III Baryonic Oscillation Spectroscopic Survey: constraints on the integrated Sachs-Wolfe effect

    Science.gov (United States)

    Hernández-Monteagudo, Carlos; Ross, Ashley J.; Cuesta, Antonio; Génova-Santos, Ricardo; Xia, Jun-Qing; Prada, Francisco; Rossi, Graziano; Neyrinck, Mark; Viel, Matteo; Rubiño-Martin, Jose-Alberto; Scóccola, Claudia G.; Zhao, Gongbo; Schneider, Donald P.; Brownstein, Joel R.; Thomas, Daniel; Brinkmann, Jonathan V.

    2014-02-01

    In the context of the study of the integrated Sachs-Wolfe (ISW) effect, we construct a template of the projected density distribution up to redshift z ≃ 0.7 by using the luminous galaxies (LGs) from the Sloan Digital Sky Survey (SDSS) Data Release 8 (DR8). We use a photometric redshift catalogue trained with more than a hundred thousand galaxies from the Baryon Oscillation Spectroscopic Survey (BOSS) in the SDSS DR8 imaging area covering nearly one-quarter of the sky. We consider two different LG samples whose selection matches that of SDSS-III/BOSS: the low-redshift sample (LOWZ, z ∈ [0.15, 0.5]) and the constant mass sample (CMASS, z ∈ [0.4, 0.7]). When building the galaxy angular density templates we use the information from star density, survey footprint, seeing conditions, sky emission, dust extinction and airmass to explore the impact of these artefacts on each of the two LG samples. In agreement with previous studies, we find that the CMASS sample is particularly sensitive to Galactic stars, which dominate the contribution to the auto-angular power spectrum below ℓ = 7. Other potential systematics affect mostly the very low multipole range (ℓ ∈ [2, 7]), but leave fluctuations on smaller scales practically unchanged. The resulting angular power spectra in the multipole range ℓ ∈ [2, 100] for the LOWZ, CMASS and LOWZ+CMASS samples are compatible with linear Λ cold dark matter (ΛCDM) expectations and constant bias values of b = 1.98 ± 0.11, 2.08 ± 0.14 and 1.88 ± 0.11, respectively, with no traces of non-Gaussianity signatures, i.e. f_NL^local=59± 75 at 95 per cent confidence level for the full LOWZ+CMASS sample in the multipole range ℓ ∈ [4, 100]. After cross-correlating Wilkinson Microwave Anisotropy Probe 9-year data with the LOWZ+CMASS LG projected density field, the ISW signal is detected at the level of 1.62-1.69σ. While this result is in close agreement with theoretical expectations and predictions from realistic Monte Carlo

  15. A Systematic Spectroscopic Study of Four Apollo Lunar Soils

    Institute of Scientific and Technical Information of China (English)

    Zongcheng Ling; Alian Wang; Bradley L Jolliff

    2011-01-01

    A systematic spectroscopic study including Raman,Mid-IR,NIR,and VIS-NIR,is used to investigate four endmember lunar soils.Apollo soils (<45 μm) 14163,15271,67511,and 71501 were selected as endmembers to study,based on their soil chemistry,maturity against space weathering,and the sampling locations.These endmembers include an anorthositic highlands soil (67511),a low-Ti basaltic soil (15271),a high-Ti basaltic soil (71501),and a mafic,KREEPy,impact-melt-rich soil (14163).We used a laser Raman point-counting procedure to derive mineral modes of the soils and the compositional distributions of major mineral phases,which in turn reflect characteristics of the main source materials for these soils.The Mid-lR,NIR,and VIS-NIR spectroscopic properties also yield distinct information on mineralogy,geochemistry,and maturity among the four soils.Knowledge of the mineralogy resulting from the Raman point-counting procedure corresponds well with bulk mineralogy and soil properties based on Mid-IR,NIR,and VIS-NIR spectroscopy.The future synergistic application of these spectroscopy methods on the Moon will provide a linkage between the results from in situ surface exploration and those from orbital remote- sensing observations.

  16. Albumin adsorption on oxide thin films studied by spectroscopic ellipsometry

    Energy Technology Data Exchange (ETDEWEB)

    Silva-Bermudez, P., E-mail: suriel21@yahoo.com [Instituto de Investigaciones en Materiales, Universidad Nacional Autonoma de Mexico, Circuito Exterior s/n, C.U., 04510, Mexico D.F. (Mexico); Unidad de Posgrado, Facultad de Odontologia, Universidad Nacional Autonoma de Mexico, CU, 04510, Mexico D.F. (Mexico); Rodil, S.E.; Muhl, S. [Instituto de Investigaciones en Materiales, Universidad Nacional Autonoma de Mexico, Circuito Exterior s/n, C.U., 04510, Mexico D.F. (Mexico)

    2011-12-15

    Thin films of tantalum, niobium, zirconium and titanium oxides were deposited by reactive magnetron sputtering and their wettability and surface energy, optical properties, roughness, chemical composition and microstructure were characterized using contact angle measurements, spectroscopic ellipsometry, profilometry, X-ray photoelectron spectroscopy and X-ray diffraction, respectively. The purpose of the work was to correlate the surface properties of the films to the Bovine Serum Albumin (BSA) adsorption, as a first step into the development of an initial in vitro test of the films biocompatibility, based on standardized protein adsorption essays. The films were immersed into BSA solutions with different protein concentrations and protein adsorption was monitored in situ by dynamic ellipsometry; the adsorption-rate was dependent on the solution concentration and the immersion time. The overall BSA adsorption was studied in situ using spectroscopic ellipsometry and it was found to be influenced by the wettability of the films; larger BSA adsorption occurred on the more hydrophobic surface, the ZrO{sub 2} film. On the Ta{sub 2}O{sub 5}, Nb{sub 2}O{sub 5} and TiO{sub 2} films, hydrophilic surfaces, the overall BSA adsorption increased with the surface roughness or the polar component of the surface energy.

  17. Spectroscopic studies of interactions involving horseradish peroxidase and Tb3+.

    Science.gov (United States)

    Guo, Shaofen; Zhou, Qing; Lu, Tianhong; Ding, Xiaolan; Huang, Xiaohua

    2008-09-01

    The spectroscopic properties of interactions involving horseradish peroxidase (HRP) and Tb3+ in the simulated physiological solution was investigated with some electrochemical and spectroscopic methods, such as cyclic voltammetry (CV), circular dichroism (CD), X-ray photoelectron spectroscopy (XPS) and synchronous fluorescence (SF). It was found that Tb3+ can coordinate with oxygen atoms in carbonyl groups in the peptide chain of HRP, form the complex of Tb3+ and HRP (Tb-HRP), and then lead to the conformation change of HRP. The increase in the random coil content of HRP can disturb the microstructure of the heme active center of HRP, in which the planarity of the porphyrin cycle in the heme group is increased and then the exposure extent of the electrochemical active center is decreased. Thus Tb3+ can inhibit the electrochemical reaction of HRP and its electrocatalytic activity for the reduction of H2O2 at the Au/Cys/GC electrode. The changes in the microstructure of HRP obstructed the electron transfer of Fe(III) in the porphyrin cycle of the heme group, thus HRP catalytic activity is inhibited. The inhibition effect of Tb3+ on HRP catalytic activity is increased with the increasing of Tb3+ concentration. This study would provide some references for better understanding the rare earth elements and heavy metals on peroxidase toxicity in living organisms.

  18. Combined spectroscopic and quantum chemical studies of ezetimibe

    Science.gov (United States)

    Prajapati, Preeti; Pandey, Jaya; Shimpi, Manishkumar R.; Srivastava, Anubha; Tandon, Poonam; Velaga, Sitaram P.; Sinha, Kirti

    2016-12-01

    Ezetimibe (EZT) is a hypocholesterolemic agent used for the treatment of elevated blood cholesterol levels as it lowers the blood cholesterol by blocking the absorption of cholesterol in intestine. Study aims to combine experimental and computational methods to provide insights into the structural and vibrational spectroscopic properties of EZT which is important for explaining drug substance physical and biological properties. Computational study on molecular properties of ezetimibe is presented using density functional theory (DFT) with B3LYP functional and 6-311++G(d,p) basis set. A detailed vibrational assignment has been done for the observed IR and Raman spectra of EZT. In addition to the conformational study, hydrogen bonding and molecular docking studies have been also performed. For conformational studies, the double well potential energy curves have been plotted for the rotation around the six flexible bonds of the molecule. UV absorption spectrum was examined in methanol solvent and compared with calculated one in solvent environment (IEF-PCM) using TD-DFT/6-31G basis set. HOMO-LUMO energy gap of both the conformers have also been calculated in order to predict its chemical reactivity and stability. The stability of the molecule was also examined by means of natural bond analysis (NBO) analysis. To account for the chemical reactivity and site selectivity of the molecules, molecular electrostatic potential (MEPS) map has been plotted. The combination of experimental and calculated results provide an insight into the structural and vibrational spectroscopic properties of EZT. In order to give an insight for the biological activity of EZT, molecular docking of EZT with protein NPC1L1 has been done.

  19. Spectroscopic studies on the photochemical decarboxylation mechanisms of synthetic pyrethroids.

    Science.gov (United States)

    Suzuki, Yusuke; Ishizaka, Shoji; Kitamura, Noboru

    2012-12-01

    A novel radical trapping technique combined with a fluorescence spectroscopic analysis has been employed to investigate the radical intermediates produced by photodecarboxylation of four synthetic pyrethroids: fenvalerate (SMD), fenpropathrin (DTL), cyphenothrin (GKL), and cypermethrin (AGT). Under photoirradiation at >290 nm, all pyrethroids underwent direct photolysis via homolytic cleavage of the carbon-oxygen bonds in the ester groups. The consumed amount of a nitroxide free radical, as a trapping agent for the intermediate radical of a pyrethroid, was determined by ESR, which was the measure of the reaction yield of a photochemically generated α-cyano-3-phenoxybenzyl radical common to all pyrethroids. The reactivities of the pyrethroids studied was in the sequence of SMD > DTL > GKL > AGT. Furthermore, nanosecond transient absorption spectroscopy demonstrated that geminate recombination of the radical pair within a solvent cage is the main deactivation route of the photochemically generated α-cyano-3-phenoxybenzyl radical common for all pyrethroids studied.

  20. Time Domain Reflectometric and spectroscopic studies on toluene + butyronitrile solution

    Science.gov (United States)

    Karthick, N. K.; Arivazhagan, G.; Kumbharkhane, A. C.; Joshi, Y. S.; Kannan, P. P.

    2016-03-01

    The dielectric parameters of toluene + butyronitrile solution have been obtained by time domain reflectometry (TDR) technique in the frequency range from 10 MHz to 30 GHz at 298 K. Spectroscopic (FTIR and 13C NMR) studies have also been carried out on the solution and the results of the studies show that neat butyronitrile is self-associative through C-H⋯N contacts and weak intermolecular forces of C-H⋯N and C-H⋯π type are operative in the solution. The obtained dielectric parameters such as Kirkwood correlation factor g, relaxation time τ etc. have been analyzed in view of these weak intermolecular forces. The weak non-covalent interactions between heteromolecules appear to have no influence on the ideality of ɛm vs X2 curve of the solution. Heteromolecular entities with weak intermolecular forces experience larger hindrance leading to longer relaxation time τ.

  1. Study of physical properties of spectroscopic binary stars

    Science.gov (United States)

    Popova, E. I.; Tutukov, A. V.; Yungelson, L. R.

    1982-11-01

    The main results of a study of a catalogue of physical parameters of 1041 spectroscopic binaries are presented. The results of the analysis of the observed distributions of SB's over the main, genetically and evolutionary stipulated parameters, such as apparent brightness and orbital periods, are given. The main effects of observational selection that prevent the direct analysis of innate distributions of SB's over masses, mass ratios of components, and the large semiaxes of their orbits are briefly discussed. Models of observed distributions of bright SB's over M(1), M(2)/M(1) and the large semiaxes are computed by a program which, starting with arbitrary distributions, generates models of observed distributions, taking into account the important effects of observational selection and stellar evolution.

  2. Raman spectroscopic study of "The Malatesta": a Renaissance painting?

    Science.gov (United States)

    Edwards, Howell G M; Vandenabeele, Peter; Benoy, Timothy J

    2015-02-25

    Raman spectroscopic analysis of the pigments on an Italian painting described as a "Full Length Portrait of a Gentleman", known also as the "Malatesta", and attributed to the Renaissance period has established that these are consistent with the historical research provenance undertaken earlier. Evidence is found for the early 19th Century addition of chrome yellow to highlighted yellow ochre areas in comparison with a similar painting executed in 1801 by Sir Thomas Lawrence of John Kemble in the role of Hamlet, Prince of Denmark. The Raman data are novel in that no analytical studies have previously been made on this painting and reinforces the procedure whereby scientific analyses are accompanied by parallel historical research. Copyright © 2014 Elsevier B.V. All rights reserved.

  3. Raman spectroscopic study of cyclohexane at pressures below 1000 MPa

    Science.gov (United States)

    Qiao, Erwei; Zheng, Haifei

    2017-10-01

    At present, the room temperature freezing pressure of cyclohexane is still uncertain, and the phase transition pressure of solid I - solid III is not reliable at ambient temperature. In this work, we have performed a Raman spectroscopic study of cyclohexane in a Moissanite anvil cell at pressures below 1000 MPa at 25 °C, and analyzed the characteristic of Raman brands νs(CH2), νas(CH2) and νb(Ring). Two phase transition pressures 80 MPa and 550 MPa were determined by a quartz pressure gauge, and they are the room temperature freezing pressure of cyclohexane and the phase transition pressure of solid I to solid III, respectively. Furthermore, from the phase diagram of cyclohexane, it is inferred that pressure plays an important role on the stability of cyclohexane as the main constituent of oil, and it can be beneficial to understanding the formation, migration and preservation of petroleum in subterranean rock strata.

  4. Ultrasonic and spectroscopic studies on photoactivation of euglena

    Science.gov (United States)

    Saito, Mitsunori; Morita, Shin

    2006-12-01

    We studied the effect of the irradiation wavelength on the activity of photosynthetic euglena. The ultrasonic manipulation technique was used for both the activity evaluation and the movement restriction in the spectral measurements. Euglenas that had been preserved in darkness became inactive, and accordingly most of them were trapped by the ultrasonic standing wave (0.8mW/mm2). However, when they were exposed to light of 500 or 700nm wavelength (0.13W/m2), they became active enough to escape from the trapping. By contrast, irradiation at 550, 600, or 650nm wavelength had no effect on their activity. Spectroscopic measurements, which used to be difficult for locomotive microorganisms, were conducted successfully by trapping euglena at a node of the ultrasonic standing wave. The absorption bands were observed at around 500 or 700nm, which corresponded to the irradiation wavelengths that activated euglena.

  5. Spectroscopic studies of anthracyclines: Structural characterization and in vitro tracking

    Science.gov (United States)

    Szafraniec, Ewelina; Majzner, Katarzyna; Farhane, Zeineb; Byrne, Hugh J.; Lukawska, Malgorzata; Oszczapowicz, Irena; Chlopicki, Stefan; Baranska, Malgorzata

    2016-12-01

    A broad spectroscopic characterization, using ultraviolet-visible (UV-vis) and Fourier transform infrared absorption as well as Raman scattering, of two commonly used anthracyclines antibiotics (DOX) daunorubicin (DNR), their epimers (EDOX, EDNR) and ten selected analogs is presented. The paper serves as a comprehensive spectral library of UV-vis, IR and Raman spectra of anthracyclines in the solid state and in solution. The particular advantage of Raman spectroscopy for the measurement and analysis of individual antibiotics is demonstrated. Raman spectroscopy can be used to monitor the in vitro uptake and distribution of the drug in cells, using both 488 nm and 785 nm as source wavelengths, with submicrometer spatial resolution, although the cellular accumulation of the drug is different in each case. The high information content of Raman spectra allows studies of the drug-cell interactions, and so the method seems very suitable for monitoring drug uptake and mechanisms of interaction with cellular compartments at the subcellular level.

  6. Spectroscopic study of photo and thermal destruction of riboflavin

    Science.gov (United States)

    Astanov, Salikh; Sharipov, Mirzo Z.; Fayzullaev, Askar R.; Kurtaliev, Eldar N.; Nizomov, Negmat

    2014-08-01

    Influence of temperature and light irradiation on the spectroscopic properties of aqueous solutions of riboflavin was studied using linear dichroism method, absorption and fluorescence spectroscopy. It was established that in a wide temperature range 290-423 K there is a decline of absorbance and fluorescence ability, which is explained by thermodestruction of riboflavin. It is shown that the proportion of molecules, which have undergone degradation, are in the range of 4-28%, and depends on the concentration and quantity of temperature effects. Introduction of hydrochloric and sulfuric acids, as well as different metal ions leads to an increase in the photostability of riboflavin solutions by 2-2.5 times. The observed phenomena are explained by the formation protonation form of riboflavin and a complex between the metal ions and oxygen atoms of the carbonyl group of riboflavin, respectively.

  7. Molecular spectroscopic study for suggested mechanism of chrome tanned leather

    Science.gov (United States)

    Nashy, Elshahat H. A.; Osman, Osama; Mahmoud, Abdel Aziz; Ibrahim, Medhat

    2012-03-01

    Collagen represents the structural protein of the extracellular matrix, which gives strength of hides and/or skin under tanning process. Chrome tan is the most important tanning agent all over the world. The methods for production of leather evolved over several centuries as art and engineering with little understanding of the underlying science. The present work is devoted to suggest the most probable mechanistic action of chrome tan on hide proteins. First the affect of Cr upon hide protein is indicated by the studied mechanical properties. Then the spectroscopic characterization of the hide protein as well as chrome tanned leather was carried out with Horizontal Attenuated Total Reflection (HATR) FT-IR. The obtained results indicate how the chromium can attached with the active sites of collagen. Molecular modeling confirms that chromium can react with amino as well as carboxylate groups. Four schemes were obtained to describe the possible interactions of chrome tan with hide proteins.

  8. Population Synthesis in the Blue III. The Integrated Spectrum of M67 and the Spectroscopic Age of M32

    CERN Document Server

    Schiavon, R P; Schiavon, Ricardo P.; Rose, Nelson Caldwell & James A.

    2004-01-01

    We construct an integrated spectrum of the intermediate age, solar metallicity Galactic cluster M67, from individual spectra of cluster members. The integrated spectrum is used as a template to test our stellar population synthesis (SPS) models, in an age and [Fe/H] regime where such models remain largely untested. We show that our models predict a spectroscopic age of 3.5 +/- 0.5 Gyr for M67, in excellent agreement with the age we derive from the color-magnitude diagram of the cluster. The same age is obtained when using Hbeta, Hgamma or Hdelta as the age indicator. Our models predict the abundances of Fe, Mg, C and N in agreement with detailed abundance analyses of cluster stars, to within 0.1 dex. Encouraged by the high degree of consistency of our models, we apply them to the study of the integrated spectrum of the central 3 arcsec of the compact elliptical galaxy M32. The resulting luminosity-weighted age of the galaxy ranges between 2 and 3.5 Gyr, depending on the Balmer line used. According to our mode...

  9. Spectroscopic Electrochemical Studies of Interaction Between Fuchsin Basic DNA

    Institute of Scientific and Technical Information of China (English)

    2006-01-01

    Visible spectroscopic and electrochemical methods were used to study the interactions between DNA and fuchsin basic(FB). FB has an irreversible electro-oxidation peak in 5 mmol/L Tris-HCl buffer solution at pH = 7.4 on a glassy carbon electrode(GCE). After adding certain concentration of dsDNA, the oxidation peak current of FB decreases, but the peak potential hardly changs. The visible absorption spectroscopic study shows that the binding mode of FB to dsDNA is intercalative binding and electrostatic binding when the ratio of the concentration of dsDNA to FB is smaller than 0. 2, and a new substance, which produces a new absorption peak, is obtained via a covalent binding between dsDNA and FB apart from intercalative binding and electrostatic binding when the ratio of the concentration of dsDNA to FB is larger than 0. 2. The visible absorption spectra varies no longer when the ratio of the concentration of dsDNA to FB is larger than 1.5. A mean binding ratio of dsDNA to FB was determined to be 1.4: 1,suggesting that two complexes FB-dsDNA and FB-2dsDNA be formed. The interaction between FB and ssDNA was only electrostatic binding. The more powerful interaction of FB with dsDNA than with ssDNA may be applied for the recognition of dsDNA and ssDNA, and in DNA biosensor as hybridization indicator.

  10. Particle in a Disk: A Spectroscopic and Computational Laboratory Exercise Studying the Polycyclic Aromatic Hydrocarbon Corannulene

    Science.gov (United States)

    Frey, E. Ramsey; Sygula, Andrzej; Hammer, Nathan I.

    2014-01-01

    This laboratory exercise introduces undergraduate chemistry majors to the spectroscopic and theoretical study of the polycyclic aromatic hydrocarbon (PAH), corannulene. Students explore the spectroscopic properties of corannulene using UV-vis and Raman vibrational spectroscopies. They compare their experimental results to simulated vibrational…

  11. Particle in a Disk: A Spectroscopic and Computational Laboratory Exercise Studying the Polycyclic Aromatic Hydrocarbon Corannulene

    Science.gov (United States)

    Frey, E. Ramsey; Sygula, Andrzej; Hammer, Nathan I.

    2014-01-01

    This laboratory exercise introduces undergraduate chemistry majors to the spectroscopic and theoretical study of the polycyclic aromatic hydrocarbon (PAH), corannulene. Students explore the spectroscopic properties of corannulene using UV-vis and Raman vibrational spectroscopies. They compare their experimental results to simulated vibrational…

  12. Spectroscopic Studies of Molecular Systems relevant in Astrobiology

    Science.gov (United States)

    Fornaro, Teresa

    2016-01-01

    In the Astrobiology context, the study of the physico-chemical interactions involving "building blocks of life" in plausible prebiotic and space-like conditions is fundamental to shed light on the processes that led to emergence of life on Earth as well as to molecular chemical evolution in space. In this PhD Thesis, such issues have been addressed both experimentally and computationally by employing vibrational spectroscopy, which has shown to be an effective tool to investigate the variety of intermolecular interactions that play a key role in self-assembling mechanisms of nucleic acid components and their binding to mineral surfaces. In particular, in order to dissect the contributions of the different interactions to the overall spectroscopic signals and shed light on the intricate experimental data, feasible computational protocols have been developed for the characterization of the spectroscopic properties of such complex systems. This study has been carried out through a multi-step strategy, starting the investigation from the spectroscopic properties of the isolated nucleobases, then studying the perturbation induced by the interaction with another molecule (molecular dimers), towards condensed phases like the molecular solid, up to the case of nucleic acid components adsorbed on minerals. A proper modeling of these weakly bound molecular systems has required, firstly, a validation of dispersion-corrected Density Functional Theory methods for simulating anharmonic vibrational properties. The isolated nucleobases and some of their dimers have been used as benchmark set for identifying a general, reliable and effective computational procedure based on fully anharmonic quantum mechanical computations of the vibrational wavenumbers and infrared intensities within the generalized second order vibrational perturbation theory (GVPT2) approach, combined with the cost-effective dispersion-corrected density functional B3LYP-D3, in conjunction with basis sets of

  13. A spectroscopic study of the hybrid pulsator Gamma Pegasi

    CERN Document Server

    Pandey, C P; Briquet, M; Jayakumar, K; Bisht, S; Sanwal, B B

    2011-01-01

    The recent detection of both pressure and high-order gravity modes in the classical B-type pulsator Gamma Pegasi offers promising prospects for probing its internal structure through seismic studies. To aid further modelling of this star, we present the results of a detailed NLTE abundance analysis based on a large number of time-resolved, high-quality spectra. A chemical composition typical of nearby B-type stars is found. The hybrid nature of this star is consistent with its location in the overlapping region of the instability strips for beta Cephei and slowly pulsating B stars computed using OP opacity tables, although OPAL calculations may also be compatible with the observations once the uncertainties in the stellar parameters and the current limitations of the stability calculations are taken into account. The two known frequencies f1 = 6.58974 and f2 = 0.68241 c/d are detected in the spectroscopic time series. A mode identification is attempted for the low-frequency signal, which can be associated to ...

  14. Spectroscopic and molecular docking studies on chlorambucil interaction with DNA.

    Science.gov (United States)

    Charak, Sonika; Shandilya, Manish; Tyagi, Gunjan; Mehrotra, Ranjana

    2012-11-01

    Chlorambucil (CMB) is an anticancer drug used for the treatment of variety of cancers. Structural and conformational changes associated with DNA after binding with CMB were explored using spectroscopic techniques to get insight into the mechanism of action of CMB at molecular level. Different molar ratios of CMB-DNA complex were prepared with constant DNA concentration under physiological conditions. FTIR spectroscopy, UV-visible spectroscopy, CD spectroscopy and molecular docking studies were employed to determine the binding site and binding constant of CMB with DNA. The results show CMB binds DNA through nitrogenous bases (thymine, guanine and cytosine). The binding constant was calculated to be 1.3 × 10³ M⁻¹, which suggests weak binding of CMB with DNA double helix. FTIR and CD results show that CMB do not disturb native B-conformation of DNA and it continues to remain in its B conformation even at higher concentrations of CMB. The molecular docking results are in corroboration with our experimental results and provides structural insight into the interaction site. Copyright © 2012 Elsevier B.V. All rights reserved.

  15. Molecular docking, spectroscopic studies and quantum calculations on nootropic drug.

    Science.gov (United States)

    Uma Maheswari, J; Muthu, S; Sundius, Tom

    2014-04-05

    A systematic vibrational spectroscopic assignment and analysis of piracetam [(2-oxo-1-pyrrolidineacetamide)] have been carried out using FT-IR and FT-Raman spectral data. The vibrational analysis was aided by an electronic structure calculation based on the hybrid density functional method B3LYP using a 6-311G++(d,p) basis set. Molecular equilibrium geometries, electronic energies, IR and Raman intensities, and harmonic vibrational frequencies have been computed. The assignments are based on the experimental IR and Raman spectra, and a complete assignment of the observed spectra has been proposed. The UV-visible spectrum of the compound was recorded and the electronic properties, such as HOMO and LUMO energies and the maximum absorption wavelengths λmax were determined by the time-dependent DFT (TD-DFT) method. The geometrical parameters, vibrational frequencies and absorption wavelengths were compared with the experimental data. The complete vibrational assignments are performed on the basis of the potential energy distributions (PED) of the vibrational modes in terms of natural internal coordinates. The simulated FT-IR, FT-Raman, and UV spectra of the title compound have been constructed. Molecular docking studies have been carried out in the active site of piracetam by using Argus Lab. In addition, the potential energy surface, HOMO and LUMO energies, first-order hyperpolarizability and the molecular electrostatic potential have been computed.

  16. Spectroscopic studies of cryogenic fluids: Benzene in propane

    Science.gov (United States)

    Nowak, R.; Bernstein, E. R.

    1987-03-01

    Energy shifts and bandwidths for the 1B2u↔1A1g optical absorption and emission transitions of benzene dissolved in propane are presented as a function of pressure, temperature, and density. Both absorption and emission spectra exhibit shifts to lower energy as a function of density, whereas no shifts are observed if density is kept constant and temperature and pressure are varied simultaneously. Density is thus the fundamental microscopic parameter for energy shifts of optical transitions. The emission half-width is a linear function of both temperature and pressure but the absorption half-width is dependent only upon pressure. These results are interpreted qualitatively in terms of changes occurring in the intermolecular potentials of the ground and excited states. Both changes in shape of and separation between the ground and excited state potentials are considered as a function of density. Classical dielectric (Onsager-Böttcher), microscopic dielectric (Wertheim) and microscopic quantum statistical mechanical (Schweizer-Chandler) theories of solvent effects on solute electronic spectra are compared with the experimental results. Calculations suggest limited applicability of dielectric theories but good agreement between experiment and microscopic theory. The results demonstrate the usefulness of cryogenic solutions for high pressure, low temperature spectroscopic studies of liquids.

  17. Spectroscopic Study on the Beryllium Abundances of Red Giant Stars

    CERN Document Server

    Takeda, Yoichi

    2014-01-01

    An extensive spectroscopic study was carried out for the beryllium abundances of 200 red giants (mostly of late G and early K type), which were determined from the near-UV Be II 3131.066 line based on high-dispersion spectra obtained by Subaru/HDS, with an aim of investigating the nature of surface Be contents in these evolved giants; e.g., dependence upon stellar parameters, degree of peculiarity along with its origin and build-up timing. We found that Be is considerably deficient (to widely different degree from star to star) in the photosphere of these evolved giants by ~1-3 dex (or more) compared to the initial abundance. While the resulting Be abundances (A(Be)) appear to weakly depend upon T_eff, log g, [Fe/H], M, age, and v_sin i, this may be attributed to the metallicity dependence of A(Be) coupled with the mutual correlation between these stellar parameters, since such tendencies almost disappear in the metallicity-scaled Be abundance ([Be/Fe]). By comparing the Be abundances (as well as their correl...

  18. Spectroscopic and Microscopic Study of Peroxyformic Pulping of Agave Waste.

    Science.gov (United States)

    Hernández-Hernández, Hilda M; Chanona-Pérez, Jorge J; Vega, Alberto; Ligero, Pablo; Farrera-Rebollo, Reynold R; Mendoza-Pérez, Jorge A; Calderón-Domínguez, Georgina; Vera, Norma Güemes

    2016-10-01

    The peroxyformic process is based on the action of a carboxylic acid (mainly formic acid) and the corresponding peroxyacid. The influences of processing time (60-180 min), formic acid concentration (80-95%), temperature (60-80°C), and hydrogen peroxide concentration (2-4%) on peroxyformic pulping of agave leaves were studied by surface response methodology using a face-centered factorial design. Empirical models were obtained for the prediction of yield, κ number (KN) and pulp viscosity as functions of the aforementioned variables. Mathematical optimization enabled us to select a set of operational variables that produced the best fractionation of the material with the following results: pulp yield (26.9%), KN (3.6), and pulp viscosity (777 mL/g). Furthermore, this work allowed the description and evaluation of changes to the agave fibers during the fractionation process using different microscopic and spectroscopic techniques, and provided a comprehensive and qualitative view of the phenomena occurring in the delignification of agave fibers. The use of confocal and scanning electron microscopy provided a detailed understanding of the microstructural changes to the lignin and cellulose in the fibers throughout the process, whereas Raman spectroscopy and X-ray diffraction analysis indicated that cellulose in the pulp after treatment was mainly of type I.

  19. A spectroscopic study of the Globular Cluster NGC 4147

    CERN Document Server

    Villanova, Sandro; Bidin, Cristian Moni; Assmann, Paulina

    2016-01-01

    We present the abundance analysis for a sample of 18 red giant branch stars in the metal-poor globular cluster NGC 4147 based on medium and high resolution spectra. This is the first extensive spectroscopic study of this cluster. We derive abundances of C, N, O, Na, Mg, Al, Si, Ca, Ti, Cr, Fe, Ni, Y, Ba, and Eu. We find a metallicity of [Fe/H]=-1.84+-0.02 and an alpha-enhancement of +0.38+-0.05 (errors on the mean), typical of halo globular clusters in this metallicity regime. A significant spread is observed in the abundances of light elements C, N, O, Na, and Al. In particular we found a Na-O anti-correlation and Na-Al correlation. The cluster contains only 15% of stars that belong to the first generation (Na-poor and O-rich). This implies that it suffered a severe mass loss during its lifetime. Its [Ca/Fe] and [Ti/Fe] mean values agree better with the Galactic Halo trend than with the trend of extragalactic environments at the cluster metallicity. This possibly suggests that NGC 4147 is a genuine Galactic ...

  20. In vitro spectroscopic study of piperine-encapsulated nanosize liposomes.

    Science.gov (United States)

    Pentak, Danuta

    2016-03-01

    Black pepper is a source of effective antioxidants. It contains several powerful antioxidants and is thus one of the most important spices for preventing and curtailing oxidative stress. There is considerable interest in the development of a drug-delivery systems that would result in the selective delivery of antioxidants to tissues in sufficient concentrations to ameliorate oxidant-induced tissue injuries. Liposomes are biocompatible, biodegradable and nontoxic artificial phospholipid vesicles that offer the possibility of carrying hydrophilic, hydrophobic and amphiphilic molecules. This article focuses on the use of liposomes for the delivery of antioxidants in the prevention or treatment of pathological conditions related to oxidative stress. Liposome formulations of piperine were analyzed with various spectroscopic methods. The formulation with the highest entrapment efficiency (90.5%) was formulated with an L-α-phosphatidylcholine dipalmitoyl (DPPC):piperine, 30:1 molar ratio, and total lipid count of 19.47 mg/ml in the final liposomal preparation. The liposome formulation was found to be stable after storage at 4 °C, protected from light, for a minimum of 3 weeks. The incremental process of piperine penetration through the phospholipid membrane was analyzed using the FT-IR, UV-Vis and NMR methods. Temperature stability studies carried out at 37 °C showed the highest percentage of piperine release in the first 3 h of incubation.

  1. Spectroscopic Signatures and Structural Motifs of Dopamine: a Computational Study

    Science.gov (United States)

    Srivastava, Santosh Kumar; Singh, Vipin Bahadur

    2016-06-01

    Dopamine (DA) is an essential neurotransmitter in the central nervous system and it plays integral role in numerous brain functions including behaviour, cognition, emotion, working memory and associated learning. In the present work the conformational landscapes of neutral and protonated dopamine have been investigated in the gas phase and in aqueous solution by MP2 and DFT (M06-2X, ωB97X-D, B3LYP and B3LYP-D3) methods. Twenty lowest energy structures of neutral DA were subjected to geometry optimization and the gauche conformer, GIa, was found to be the lowest gas phase structure at the each level of theory in agreement with the experimental rotational spectroscopy. All folded gauche conformers (GI) where lone electron pair of the NH2 group is directed towards the π system of the aromatic ring ( 'non up' ) are found more stable in the gas phase. While in aqueous solution, all those gauche conformers (GII) where lone electron pair of the NH2 group is directed opposite from the π system of the aromatic ring ('up' structures) are stabilized significantly.Nine lowest energy structures, protonated at the amino group, are optimized at the same MP2/aug-cc-pVDZ level of theory. In the most stable gauche structures, g-1 and g+1, mainly electrostatic cation - π interaction is further stabilized by significant dispersion forces as predicted by the substantial differences between the DFT and dispersion corrected DFT-D3 calculations. In aqueous environment the intra-molecular cation- π distance in g-1 and g+1 isomers, slightly increases compared to the gas phase and the magnitude of the cation- π interaction is reduced relative to the gas phase, because solvation of the cation decreases its interaction energy with the π face of aromatic system. The IR intensity of the bound N-H+ stretching mode provides characteristic 'IR spectroscopic signatures' which can reflect the strength of cation- π interaction energy. The CC2 lowest lying S1 ( 1ππ* ) excited state of neutral

  2. Spectroscopic study of graphene oxide membranes exposed to ultraviolet light

    Energy Technology Data Exchange (ETDEWEB)

    Schwenzer, Birgit; Kaspar, Tiffany C.; Shin, Yongsoon; Gotthold, David W.

    2016-05-16

    Research on graphene oxide (GO) as anything but a precursor material for synthesizing graphene started to pick up in 20061,2 and was soon followed by a first report of freestanding GO membranes (also referred to as GO paper) from R. S. Ruoff’s group at Northwestern University.3 The first GO membranes were prepared by vacuum filtration. More recently, larger scale GO membranes have been prepared by tape casting4 and other methods.5 In step with the development of new fabrication techniques, GO membranes are now tested for a wide array of applications6 ranging from energy-related4,7 or biomedical8 applications to more conventional uses for filtration9 and dehumidification.10 For all these proposed and implemented applications it remains to be seen how sensitive each of them is with respect to chemical and physical changes of the GO membranes over time. In this study, we report the effects of UV exposure on 2D-hierarchically stacked (Fig. S1 in ESI†) GO membranes. Macroscopically observable changes, such as darkening and mechanical deformation, have been correlated to chemical changes at the molecular level through spectroscopic measurements. Not only do the results of this work offer insights into the stability of GO membranes under UV light, but the findings will enable researchers, who are studying the use of these materials for different applications, to better understand the shelf life and packaging requirements for GO membranes. Furthermore, our results demonstrate the feasibility of deep ultraviolet (DUV) photolithography for graphene oxide-based devices. This approach is readily scalable as opposed to previous reports on photolithographic patterned reduction of GO to graphene by AFM,11 electron-beam12 or with an extreme ultraviolet (λ = 46.9 nm) laser.13

  3. Study of gamma detection capabilities of the REWARD mobile spectroscopic system

    Science.gov (United States)

    Balbuena, J. P.; Baptista, M.; Barros, S.; Dambacher, M.; Disch, C.; Fiederle, M.; Kuehn, S.; Parzefall, U.

    2017-07-01

    REWARD is a novel mobile spectroscopic radiation detector system for Homeland Security applications. The system integrates gamma and neutron detection equipped with wireless communication. A comprehensive simulation study on its gamma detection capabilities in different radioactive scenarios is presented in this work. The gamma detection unit consists of a precise energy resolution system based on two stacked (Cd,Zn)Te sensors working in coincidence sum mode. The volume of each of these CZT sensors is 1 cm3. The investigated energy windows used to determine the detection capabilities of the detector correspond to the gamma emissions from 137Cs and 60Co radioactive sources (662 keV and 1173/1333 keV respectively). Monte Carlo and Technology Computer-Aided Design (TCAD) simulations are combined to determine its sensing capabilities for different radiation sources and estimate the limits of detection of the sensing unit as a function of source activity for several shielding materials.

  4. Optical and spectroscopic study of erbium doped calcium borotellurite glasses

    Science.gov (United States)

    Gomes, J. F.; Lima, A. M. O.; Sandrini, M.; Medina, A. N.; Steimacher, A.; Pedrochi, F.; Barboza, M. J.

    2017-04-01

    In this study, 10CaF2 - (29.9-0.4x)CaO - (60-0.6x)B2O3 - xTeO2 - 0,1Er2O3 (x = 10, 16, 22, 30 and 50 mol %) glasses were synthesized, and their optical and spectroscopic properties were investigated. X-ray diffraction, density, glass transition temperature (Tg), crystallization temperature (Tx), refraction index, luminescence, radiative lifetime and optical absorption measurements were carried out. Molar volume (Vm), thermal stability (Tx-Tg), electronic polarizability (αm), optical bang gap energy (Eg) and Judd-Ofelt (JO) parameters Ωt (2,4,6) were also calculated. The results are discussed in terms of tellurium oxide content. The increase of TeO2 in the glasses composition increases density, refractive index and electronic polarizability. The optical band gap energy decreases varying from 3.37 to 2.71 eV for the glasses with 10 and 50 mol% of TeO2, respectively. The optical absorption coefficient spectra show characteristic bands of Er3+ ions. Furthermore, these spectra in NIR region show a decrease of hydroxyl groups as a function of TeO2 addition. Luminescence intensity and radiative lifetimes at 1530 nm show an increasing with the TeO2 content. The JO parameters of Er:CaBTeX glasses follow the trend Ω2 > Ω4 > Ω6 and the quality factor values (Ω4/Ω6) were between 1.37 and 3.07. By comparing the measured lifetime with the calculated radiative decay time, quantum efficiency was calculated. The luminescence emission intensity at 1530 nm decreases with the increase of temperature. The lifetime values show a slight trend to decrease with the temperature increase, from 300 to 420 K, for all the samples.

  5. PPAK Wide-field Integral Field Spectroscopy of NGC 628: I. The largest spectroscopic mosaic on a single galaxy

    CERN Document Server

    Sanchez, S F; Kennicutt, R C; Johnson, B D; Diaz, A I; Pasquali, A; Hao, C N

    2010-01-01

    We present a wide-field IFS survey on the nearby face-on Sbc galaxy NGC 628, comprising 11094 individual spectra, covering a nearly circular field-of-view of ~6 arcmin in diameter, with a sampling of ~2.7 arcsec per spectrum in the optical wavelength range (3700--7000 AA). This galaxy is part of the PPAK IFS Nearby Galaxies Survey, (PINGS, Rosales-Ortega et al. 2009). To our knowledge, this is the widest spectroscopic survey ever made in a single nearby galaxy. A detailed flux calibration was applied, granting a spectrophotometric accuracy of $\\sim$\\,0.2 mag. The age of the stellar populations shows a negative gradient from the inner (older) to the outer (younger) regions. We found an inversion of this gradient in the central ~1 kpc region, where a somewhat younger stellar population is present within a ring at this radius. This structure is associated with a circumnuclear star-forming region at ~ 500 pc, also found in similar spiral galaxies. From the study of the integrated and spatially resolved ionized ga...

  6. Infrared spectroscopic study of a phosphoryl-containing enzyme: cytosolic aspartate aminotransferase

    Energy Technology Data Exchange (ETDEWEB)

    Sanchez-Ruiz, J.M.; Martinez-Carrion, M.

    1986-05-01

    A Fourier Transform Infrared spectroscopic study of cytosolic aspartate aminotransferase has been carried out in order to determine the ionization state of the phosphate group of the bound pyridoxal phosphate. The band arising from the symmetric stretching of the dianionic phosphate monoester has been identified in holoenzyme spectra in solution. Its integrated intensity does not change with pH in the range 5.3-8.6, the value being close to the integrated intensity of the same band in free pyridoxal phosphate in solution at pH 8-9. On the other hand, for free cofactor, the integrated intensity changes with pH according to the pK expected for a 5'-phosphate group in solution. It appears, therefore, that the 5'-phosphate group of the bound cofactor remains mostly dianionic in the pH range 5.3-8.6, and a small /sup 31/P-NMR chemiCal shift/pH titration dependent curve observed in holoenzyme solutions seems due to the phosphate group in the protein, likely the Lys 258-pyridoxal phosphate Schiff's base. These results also show Fourier Transform Infrared Spectroscopy as a valuable technique in the study of phosphoryl-containing proteins.

  7. Spectroscopic studies of cathode materials for lithium-ion batteries

    Science.gov (United States)

    Totir, Dana Alexa

    2000-10-01

    Structural changes that occur during electrochemical cycling of lithium-ion battery cathode materials have been investigated using in situ spectroscopic techniques. A new method was developed for the preparation of carbon and binder free cathodes utilizing powder materials of interest for commercial batteries. The extraordinary quality of the cyclic voltammetric curves recorded for this type of electrodes during the in situ measurements allows direct correlations to be made between the state of charge of the material and its structural and electronic characteristics. LiCoO2, LiMn2O4 and LiCo0.15Ni 0.85O2 electrodes were evaluated using cycling voltammetry and the mean diffusion coefficient for Li-ions in the lattice (DLi) was calculated for LiMn2O4. LiMn2O4 electrodes prepared by this technique have been studied in situ using Mn K-edge XAS. Data analysis for the species formed at different potentials indicated a contraction of the lattice associated with the increase in the oxidation state of manganese. In situ Raman spectra of particles of LiMn2O 4, and LiCoO2 embedded in Au and also of KS-44 graphite and carbon microfibers MCF28 embedded in thermally annealed Ni have been recorded as a function of the applied potential. Fe K-edge XAFS of pyrite electrodes in a Li/PEO(LiClO4)/FeS 2 cell and S K-edge XANES measurements of a FeS2 electrode in a non-aqueous electrolyte have been acquired as a function of the state of charge. The studies have clearly evidenced the formation of metallic Fe and Li2S as intermediates after 4 e- discharge and the formation of Li2FeS2 after 2 e- recharge. While Fe K-edge studies have indicated that there is no change in the Fe environment and oxidation state upon 4 e- recharge, the results obtained from S K-edge studies are inconclusive for this stage. Finally, in situ Co K-edge XAFS data were obtained for the first time during the electrochemical cycling of electrodeposited Co(OH) 2 films in alkaline solutions. The results support

  8. Spectroscopic studies of uranium species for environmental decontamination applications

    Science.gov (United States)

    Eng, Charlotte

    After the Cold War, Department of Energy began to concentrate its efforts on cleanup of former nuclear material processing facilities, especially uranium-contaminated groundwater and soil. This research aims to study uranium association to both organic and inorganic compounds found in the contaminated environment in the hopes that the information gathered can be applied to the development and optimization of cost-effective remediation techniques. Spectroscopic and electrochemical methods will be employed to examine the behavior of uranium in given conditions to further our understanding of its impact on the environment. Uranium found in groundwater and soil bind with various ligands, especially organic ligands present in the environment due to natural sources (e.g. metabolic by-products or degradation of plants and animals) or man-made sources (e.g. chelating agents used in operating or cleanup of uranium processing facilities). We selected reasonable analogs of naturally occurring matter and studied their structure, chemical and electrochemical behavior and found that the structure of uranyl complexes depends heavily on the nature of the ligand and environmental factors such as pH. Association of uranium-organic complexes with anaerobic bacteria, Clostridium sp. was studied to establish if the bacteria can effectively bioreduce uranium while going through normal bacterial activity. It was found that the nature of the organic ligand affected the bioavailability and toxicity of the uranium on the bacteria. In addition, we have found that the type of iron corrosion products and uranyl species present on the surface of corroded steel depended on various environmental factors, which subsequently affected the removal rate of uranium by a citric acid/hydrogen peroxide/deionized water cleaning process. The method was found to remove uranium from only the topmost corrosion layers and residual uranium could be found (a) deeper in the corrosion layers where it is occluded by

  9. Spectroscopic Studies of the Several Isomers of UO3

    Energy Technology Data Exchange (ETDEWEB)

    Sweet, Lucas E.; Reilly, Dallas D.; Abrecht, David G.; Buck, Edgar C.; Meier, David E.; Su, Yin-Fong; Brauer, Carolyn S.; Schwantes, Jon M.; Tonkyn, Russell G.; Szecsody, James E.; Blake, Thomas A.; Johnson, Timothy J.

    2013-09-26

    Uranium trioxide is known to adopt seven different structural forms. While these structural forms have been well characterized using x-ray or neutron diffraction techniques, little work has been done to characterize their spectroscopic properties, particularly of the pure phases. Since the structural isomers of UO3 all have similar thermodynamic stabilities and most tend to hydrolyze under open atmospheric conditions, mixtures of UO3 phases and the hydrolysis products are common. Much effort went into isolating pure phases of UO3. Utilizing x-ray diffraction as a sample identification check, UV/Vis/NIR spectroscopic signatures of α-UO3, β-UO3, γ-UO3 and UO2(OH)2 products were obtained. The spectra of the pure phases can now be used to characterize typical samples of UO3, which are often mixtures of isomers.

  10. Monitoring quality consistency of Liuwei Dihuang Pill by integrating the ultraviolet spectroscopic fingerprint, a multi-wavelength fusion fingerprint method, and antioxidant activities.

    Science.gov (United States)

    Yan, Bo; Sun, Guoxiang

    2017-08-24

    Liuwei Dihuang Pill, a classical traditional Chinese medicine, has been widely used to treat kidney yin deficiency in China for hundreds of years. Little attention, however, has been paid to quality control methods for this formulation. In the present study, we aimed to establish a comprehensive and practical quality evaluation system for Liuwei Dihuang Pill. Thus, ultraviolet spectroscopic fingerprints and multi-wavelength fusion fingerprints have been proposed for quality consistency evaluation of the popular patent. The similarity analysis of Liuwei Dihuang Pill samples was evaluated by systematic quantitative fingerprint method from qualitative and quantitative perspectives. The results showed that 26 batches of samples were classified into five grades for fusion fingerprints and three grades for ultraviolet spectroscopic fingerprints. Moreover, the fingerprint-efficacy correlation was also established and confirmed through the partial least squares model to visualize the antioxidant activity of Liuwei Dihuang Pill in vitro. In conclusion, these results indicated that integrating ultraviolet spectroscopic fingerprints and multi-wavelength fusion fingerprints coupled with antioxidant activities provide a rapid and effective approach to monitor the quality consistency of Liuwei Dihuang Pill. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  11. Spectroscopic studies of the protein-methylglyoxal adduct.

    OpenAIRE

    1980-01-01

    Spectroscopic measurements are reported for the effects of pH, time, solvent, and chemical modification of arginine and lysine side chains on the reaction of proteins with methylglyoxal. The reaction responsible for the appearance of a brown coloration and increased submolecular electronic activity in the proteins involves the epsilon-amino groups of the lysine residues. It is concluded that the primary step in the reaction involves the formation of a Schiff base linkage between the lysine si...

  12. Temperature Dependent Spectroscopic Studies of HiPco SWNT Composites

    OpenAIRE

    Keogh, Sinead; Hedderman, Theresa; Farrell, Gerald; Ruether, M.; Gregan, Elizabeth; McNamara, Mary; Chambers, Gordon; Byrne, Hugh

    2005-01-01

    Hybrid systems of the conjugated organic polymer poly(p-phenylene vinylene-co-2,5-dioctyIoxy-m-phenylene vinylene)(PmPV) and HiPco SWNTs are explored using spectroscopic and thermal techniques to determine specific interactions. Vibrational spectroscopy indicates a weak interaction and this is further elucidated using Differential Scanning Calorimetry, Temperature Dependent Raman Spectroscopy and Temperature Dependent Infrared Spectroscopy of the raw materials and the composite. An endothermi...

  13. Magnetic Resonance Spectroscopic Imaging (MRSI Study of Breast Cancer

    Directory of Open Access Journals (Sweden)

    K. B. Ashok

    2011-05-01

    Full Text Available Background: Breast cancer is the fifth most common cause of cancer death worldwide and most serious form of neoplastic diseases in both developed and developing countries. Mammography and ultrasound are the most often used screening methods in breast cancer. Magnetic Resonance Imaging (MRI uses the protons in water and fat to create the image of breast cancer. But recent studies says neoplastic breast lesions contains elevated choline concentration (tCho and altered mean apparent diffusion coefficient (ADC which can be used as good biomarkers to evaluate the cancer stages even follow up the Neoadjuvent Chemotherapy (NACT.Aim & Objectives:1. To evaluate the relation of age, tCho concentration and mean ADC with breast cancer.2. To estimate the correlation between the factors.3. To calculate the main difference between breast cancer patient before and after menopause.Methods/Study Design: This was a cross sectional, observational study done on 14 randomly selected diagnosed stage I breast cancer patients newly registered in surgery department of All India Institute of Medical Sciences, New Delhi, India during 3 months study period. Intentionally 7 of them were selected to be postmenopausal and rest 7 premenopausal. Patients with claustrophobia, serious illness, pacemaker or associated diseases were excluded. Volunteers were selected by lottery method after confirmation of absence of the exclusion criteria in them. All the breast MRS images were taken only after signing the consent form of being a volunteer for the study with breast coil. All the spectroscopic images were analyzed with computer technologies and SPPS software with the help of non-parametric statistical tests.Results/Findings: Mean age of patients were 44.85±6.97 where in premenopausal and postmenopausal women it was 40.14±4.59 and 49.57±5.26 respectively. tCho concentration was high in postmenopausal women (4.85±2.64 mmol/kg vs 3.72±1.64 where unlike to them premenopausal women

  14. Transport and spectroscopic studies of liquid and polymer electrolytes

    Science.gov (United States)

    Bopege, Dharshani Nimali

    trifluoromethanesulfonate, LiCF3SO3, abbreviated here as lithium triflate(LiTf). The molar absorption coefficients of nus(SO3), deltas(CF3), and deltas(SO3) vibrational modes of triflate anion in the LiTf-2-pentanone system were found to be 6708+/-89, 5182+/-62, and 189+/-2 kg mol-1 cm-1, respectively using Beer-Lambert law. Our results show that there is strong absorption by nu s(SO3) mode and weak absorption by deltas(CF 3) mode. Also, the absorptivity of each mode is independent of the ionic association with Li ions. This work allows for the direct quantitative comparison of calculated concentrations in different samples and different experimental conditions. In addition, this dissertation reports the temperature-dependent vibrational spectroscopic studies of pure poly(ethylene oxide) and LiTf-poly(ethylene oxide) complexes. A significant portion of this dissertation focuses on crystallographic studies of ketone-salt (LiTf:2-pentanone and NaTf:2-hexanone) and amine-acid (diethyleneamine: H3PO4, N,N'-dimethylethylenediamine:H 3PO4, and piperazine:H3PO4) systems. Here, sodium trifluoromethanesulfonate, NaCF3SO3 is abbreviated as NaTf. As model compounds, these systems provide valuable information about ion-ion interactions, which are helpful for understanding complex polymer systems. During this study, five crystal structures were solved using single X-ray diffractometry, and their vibrational modes were studied in the mid-infrared region. In the secondary amine/phosphoric acid systems, the nature of hydrogen-bonding network was examined.

  15. Structural and spectroscopic studies of a commercial glassy carbon

    Energy Technology Data Exchange (ETDEWEB)

    Parker, Stewart F., E-mail: stewart.parker@stfc.ac.uk [ISIS Facility, Rutherford Appleton Laboratory, Chilton, Didcot OX11 0QX (United Kingdom); Imberti, Silvia; Callear, Samantha K. [ISIS Facility, Rutherford Appleton Laboratory, Chilton, Didcot OX11 0QX (United Kingdom); Albers, Peter W. [AQura GmbH, AQ-EM, Rodenbacher Chaussee 4, D-63457 Hanau (Germany)

    2013-12-12

    Highlights: • Structural and spectroscopic probes show that glassy carbon is very like amorphous carbon. • No evidence for fullerene-like material being present to a significant extent. • A small quantity of water is trapped in the network and may account for batch-to-batch variation in properties. - Abstract: Glassy carbon is a form of carbon made by heating a phenolic resin to high temperature in an inert atmosphere. It has been suggested that it is composed of fullerene-like structures. The aim of the present work was to characterize the material using both structural (neutron diffraction and transmission electron microscopy) and spectroscopic (inelastic neutron scattering, Raman and X-ray photoelectron spectroscopies) methods. We find no evidence to support the suggestion of fullerene-like material being present to a significant extent, rather the model that emerges from all of the techniques is that the material is very like amorphous carbon, consisting of regions of small graphite-like basic structural units of partly stacked but mismatched structure with the edges terminated by hydrogen or hydroxyls. We do find evidence for the presence of a small quantity of water trapped in the network and suggest that this may account for batch-to-batch variation in properties that may occur.

  16. Constraining supernova progenitors: an integral field spectroscopic survey of the explosion sites

    CERN Document Server

    Kuncarayakti, H; Anderson, J P; Arimoto, N; Doi, M; Galbany, L; Hamuy, M; Hashiba, Y; Kruehler, T; Maeda, K; Morokuma, T; Usuda, T

    2014-01-01

    We describe a survey of nearby core-collapse supernova (SN) explosion sites using integral field spectroscopy (IFS) technique, which is an extension of the work described in Kuncarayakti et al. (2013, AJ, 146, 30/31) . The project aims to constrain the SN progenitor properties based on the study of the SN immediate environment. The stellar populations present at the SN explosion sites are studied by means of integral field spectroscopy, which enables the acquisition of both spatial and spectral information of the object simultaneously. The spectrum of the SN parent stellar population gives the estimate of its age and metallicity. With this information, the initial mass and metallicity of the once coeval SN progenitor star are derived. While the survey is mostly done in optical, additionally the utilization of near-infrared integral field spectroscopy assisted with adaptive optics (AO) enables us to examine the explosion sites in high spatial details, down to a few parsecs. This work is being carried out using...

  17. A spectroscopic study of uranium(VI) interaction with magnetite

    Energy Technology Data Exchange (ETDEWEB)

    El Aamrani, S. [Chemical Engineering Department, Universitat Politecnica de Catalunya (UPC), ETSEIB-UPC H4, Diagonal 647, 08028 Barcelona (Spain); Gimenez, J. [Chemical Engineering Department, Universitat Politecnica de Catalunya (UPC), ETSEIB-UPC H4, Diagonal 647, 08028 Barcelona (Spain)]. E-mail: francisco.javier.gimenez@upc.edu; Rovira, M. [Chemical Engineering Department, Universitat Politecnica de Catalunya (UPC), ETSEIB-UPC H4, Diagonal 647, 08028 Barcelona (Spain); CTM Centre Tecnologic, Avda. Bases de Manresa 1, Manresa (Spain); Seco, F. [CTM Centre Tecnologic, Avda. Bases de Manresa 1, Manresa (Spain); Grive, M. [ENVIROS Spain SL, Passeig de Rubi 29-31, Valldoreix (Spain); Bruno, J. [ENVIROS Spain SL, Passeig de Rubi 29-31, Valldoreix (Spain); Duro, L. [ENVIROS Spain SL, Passeig de Rubi 29-31, Valldoreix (Spain); Pablo, J. de [Chemical Engineering Department, Universitat Politecnica de Catalunya (UPC), ETSEIB-UPC H4, Diagonal 647, 08028 Barcelona (Spain); CTM Centre Tecnologic, Avda. Bases de Manresa 1, Manresa (Spain)

    2007-08-31

    The uranium sorbed onto commercial magnetite has been characterized by using two different spectroscopic techniques such as X-ray photoelectron spectroscopy (XPS), and extended X-ray absorption fine structure (EXAFS). Magnetite samples have been put in contact with uranium(VI) solutions in conditions in which a high uranium uptake is expected. After several days, the magnetite surface has been analysed by XPS and EXAFS. The XPS results obtained are not conclusive regarding the uranium oxidation state in the magnetite surface. On the other hand, the results obtained with the EXAFS technique show that the uranium-magnetite sample spectrum has characteristics from both the UO{sub 2} and schoepite spectra, e.g. a relatively high coordination number of equatorial oxygens and two axial oxygens, respectively. These results would indicate that the uranium sorbed onto magnetite would be a mixture of uranium(IV) and uranium(VI)

  18. Raman spectroscopic study of a genetically altered kidney cell

    Science.gov (United States)

    Joshi, Joel; Garcia, Francisco; Centeno, Silvia P.; Joshi, N. V.

    2008-02-01

    A Raman spectroscopic investigation of a genetically altered Human Embryonic Kidney Cell (HEK293) along with a pathologically normal cell has been carried out by a conventional method. The genetic alteration was carried out with a standard protocol by using a Green Fluorescence Protein (GFP). Raman spectra show that there are dramatic differences between the spectrum obtained from a genetically altered cell and that obtained from a pathologically normal cell. The former shows three broad bands; meanwhile the latter shows several sharp peaks corresponding to the ring vibrational modes of Phen, GFP and DNA. The present analysis provides an indication that the force field near Phen located at 64, 65 and 66 was altered during the genetic transformation. The Raman spectrum could be a direct experimental evidence for substantial modifications triggered due to the expression of specific genes.

  19. Models of chemical biosignatures - a vibrational spectroscopic study

    Science.gov (United States)

    Bödeker, B.; Böttger, U.; Hübers, H.-W.; deVera, J.-P.; Fox, S.; Strasdeit, H.

    2013-09-01

    Investigating possible biosignatures is of central interest in the search for the oldest traces of terrestrial life. Possible biosignatures are: (i) physical structures, such as fossilized single-celled or colonyforming microorganisms; (ii) biomolecules and their altered residues (chemical biosignatures); (iii) altered element, isotope and mineral compositions in former microbial habitats and related effects caused by metabolic activity [1]. New insights in this field of research are also important in the search for life on other planets and moons, especially Mars. However, abiotically formed organic compounds are widely distributed in the universe. Therefore, in future Mars missions, it will be essential to know whether organic molecules are actually of biological origin. Here, we describe the syntheses and spectroscopic (Raman and infrared) properties of artificial chemical biosignatures that might help answering this question.

  20. Dielectric and impedance spectroscopic studies of neodymium gallate

    Energy Technology Data Exchange (ETDEWEB)

    Sakhya, Anup Pradhan, E-mail: npshakya31@gmail.com [Department of Physics, Bose Institute, 93/1 Acharya Prafulla Chandra Road, Kolkata 700009 (India); Dutta, Alo [Department of Condensed Matter Physics and Material Sciences, S. N. Bose National Centre for Basic Sciences, Block-JD, Sector-III, Salt Lake, Kolkata 700098 (India); Sinha, T.P. [Department of Physics, Bose Institute, 93/1 Acharya Prafulla Chandra Road, Kolkata 700009 (India)

    2016-05-01

    The AC electrical properties of a polycrystalline neodymium gallate, NdGaO{sub 3} (NGO), synthesized by the sol–gel method have been investigated by employing impedance spectroscopy in the frequency range from 42 Hz to 5 MHz and in the temperature range from 323 K to 593 K. The X-ray diffraction analysis shows that the compound crystallizes in the orthorhombic phase with Pbnm space group at room temperature. Two relaxation processes with different relaxation times are observed from the impedance as well as modulus spectroscopic measurements, which have been attributed to the grain and the grain boundary effects at different temperatures in NGO. The complex impedance data are analyzed by an electrical equivalent circuit consisting of a resistance and a constant phase element in parallel. It has been observed that the value of the capacitance and the resistance associated with the grain boundary is higher than those associated with the grain. The temperature dependent electrical conductivity shows the negative temperature coefficient of resistance. The frequency dependent conductivity spectra are found to follow the power law.

  1. Dielectric and impedance spectroscopic studies of neodymium gallate

    Science.gov (United States)

    Sakhya, Anup Pradhan; Dutta, Alo; Sinha, T. P.

    2016-05-01

    The AC electrical properties of a polycrystalline neodymium gallate, NdGaO3 (NGO), synthesized by the sol-gel method have been investigated by employing impedance spectroscopy in the frequency range from 42 Hz to 5 MHz and in the temperature range from 323 K to 593 K. The X-ray diffraction analysis shows that the compound crystallizes in the orthorhombic phase with Pbnm space group at room temperature. Two relaxation processes with different relaxation times are observed from the impedance as well as modulus spectroscopic measurements, which have been attributed to the grain and the grain boundary effects at different temperatures in NGO. The complex impedance data are analyzed by an electrical equivalent circuit consisting of a resistance and a constant phase element in parallel. It has been observed that the value of the capacitance and the resistance associated with the grain boundary is higher than those associated with the grain. The temperature dependent electrical conductivity shows the negative temperature coefficient of resistance. The frequency dependent conductivity spectra are found to follow the power law.

  2. Optical properties of InN studied by spectroscopic ellipsometry

    Science.gov (United States)

    Chunya, Ye; Wei, Lin; Jin, Zhou; Shuping, Li; Li, Chen; Heng, Li; Xiaoxuan, Wu; Songqing, Liu; Junyong, Kang

    2016-10-01

    With recently developed InN epitaxy via a controlling In bilayer, spectroscopic ellipsometry (SE) measurements had been carried out on the grown InN and the measured ellipsometric spectra were fitted with the Delta Psi2 software by using a suitable model and the dispersion rule. The thickness was measured by a scanning electron microscope (SEM). Insight into the film quality of InN and the lattice constant were gained by X-ray diffraction (XRD). By fitting the SE, the thickness of the InN film is consistent with that obtained by SEM cross-sectional thickness measurement. The optical bandgap of InN was put forward to be 1.05 eV, which conforms to the experimental results measured by the absorption spectrum and cathodoluminescence (CL). The refractive index and the extinction coefficient of interest were represented for InN, which is useful to design optoelectronic devices. Project supported by the State Key Development Program for Basic Research of China (No. 2012CB619301), the National High Technology Research and Development Program of China (No. 2014AA032608), the National Natural Science Foundation of China (Nos. 11204254, 11404271), and the Fundamental Research Funds for the Central Universities (Nos. 2012121014, 20720150027).

  3. Spectroscopic studies of triethoxysilane sol-gel and coating process.

    Science.gov (United States)

    Li, Ying-Sing; Ba, Abdul

    2008-10-01

    Silica sol-gels have been prepared under different conditions using triethoxysilane (TES) as precursor. The prepared sol-gels have been used to coat aluminum for corrosion protection. Vibrational assignments have been made for most vibration bands of TES, TES sol-gel, TES sol-gel-coated aluminum and xerogel. It has been noticed that air moisture may have helped the hydrolysis of the thin coating films. Xerogels have been obtained from the sol-gel under different temperature conditions and the resulting samples have been characterized by using infrared and Raman spectroscopic methods. IR data indicate that the sol-gel process is incomplete under the ambient conditions although an aqueous condition can have slightly improved the process. Two nonequivalent silicon atoms have been identified from the collected 29Si NMR spectra for the sol-gel, supporting the result derived from the IR data. The frequency of Si-H bending vibration has been found to be more sensitive to the skeletal structure than that of the Si-H stretching vibration. A higher temperature condition could favor the progression of hydrolysis and condensation. A temperature higher than 300 degrees C would cause sample decomposition without seriously damaging the silica network. From infrared intensity measurements and thermo-gravimetric analyses, the fractions of incomplete hydrolysis and condensation species have been estimated to be 4% and 3%, respectively. Electrochemical data have shown that the sol-gel coating significantly improves the corrosion protection properties of aluminum.

  4. A spectroscopic study of field BHB star candidates

    CERN Document Server

    Kinman, T D; Cacciari, C; Bragaglia, A; Harmer, D; Valdes, F G

    2000-01-01

    New spectroscopic observations (R=15000 and 40000) are given for 31 nearby (V < 11) BHB star candidates. IUE low-resolution spectra are available for most of them. New determinations of temperature, gravity, reddening and abundances were obtained from these data using models computed by Castelli with an updated version of the ATLAS9 code. A summary of the visual photometry for these stars (including new photometry obtained at Kitt Peak) is also given. All 31 candidates are halo stars. We classify 28 as BHB stars because: (1) They lie close to the ZAHB (in a similar position to globular cluster BHB stars) in the Teff vs. log g plot. (2) Their distribution of vsini (less than 40 km/s) is similar to that found for the BHB stars in globular clusters. (3) Their [Fe/H] lies between -0.99 and -2.95 (mean [Fe/H] -1.67, dispersion 0.42 dex) which is similar to that found for field halo RR Lyrae and red HB stars but more metal- poor than for halo globular clusters. Field BHB stars with Teff greater than 8500 K show ...

  5. Human hemoglobin structural and functional alterations and heme degradation upon interaction with benzene: A spectroscopic study

    Science.gov (United States)

    Hosseinzadeh, Reza; Moosavi-Movahedi, Ali Akbar

    2016-03-01

    Here, the effect of benzene on hemoglobin structure, stability and heme prosthetic group integrity was studied by different methods. These included UV-vis absorption spectrophotometry, normal and synchronous fluorescence techniques, and differential scanning calorimetry (DSC). Our results indicated that benzene has high hemolytic potential even at low concentrations. The UV-vis spectroscopic results demonstrated that benzene altered both the globin chain and the heme prosthetic group of hemoglobin increasing met- and deoxy-Hb, while decreasing oxy-Hb. However, with increasing benzene the concentration of all species decreased due to heme destruction. The spectrophotometric results show that benzene has a high potential for penetrating the hydrophobic pocket of hemoglobin. These results were consistent with the molecular docking simulation results of benzene-hHb. Aggregation and thermal denaturation studies show that the increased benzene concentration induced hemoglobin aggregation with a decrease in stability, which is consistent with the DSC results. Conventional fluorescence spectroscopy revealed that the heme degradation species were produced in the presence of benzene. The results of constant wavelength synchronous fluorescence spectroscopy (CWSFS) indicated that at least five heme-degraded species were produced. Together, our results indicated that benzene has adverse effects on hemoglobin structure and function, and heme degradation.

  6. Arsenic removal by perilla leaf biochar in aqueous solutions and groundwater: An integrated spectroscopic and microscopic examination.

    Science.gov (United States)

    Niazi, Nabeel Khan; Bibi, Irshad; Shahid, Muhammad; Ok, Yong Sik; Burton, Edward D; Wang, Hailong; Shaheen, Sabry M; Rinklebe, Jörg; Lüttge, Andreas

    2017-09-28

    In this study, we examined the removal of arsenite (As(III)) and arsenate (As(V)) by perilla leaf-derived biochars produced at 300 and 700 °C (referred as BC300 and BC700) in aqueous environments. Results revealed that the Langmuir isotherm model provided the best fit for As(III) and As(V) sorption, with the sorption affinity following the order: BC700-As(III) > BC700-As(V) > BC300-As(III) > BC300-As(V) (QL = 3.85-11.01 mg g(-1)). In general, As removal decreased (76-60%) with increasing pH from 7 to 10 except for the BC700-As(III) system, where notably higher As removal (88-90%) occurred at pH from 7 to 9. Surface functional moieties contributed to As sequestration by the biochars examined here. However, significantly higher surface area and aromaticity of BC700 favored a greater As removal compared to BC300, suggesting that surface complexation/precipitation dominated As removal by BC700. Arsenic K-edge X-ray absorption near edge structure (XANES) spectroscopy demonstrated that up to 64% of the added As(V) was reduced to As(III) in BC700- and BC300-As(V) sorption experiments, and in As(III) sorption experiments, partial oxidation of As(III) to As(V) occurred (37-39%). However, XANES spectroscopy was limited to precisely quantify As binding with sulfur species as As2S3-like phase. Both biochars efficiently removed As from natural As-contaminated groundwater (As: 23-190 μg L(-1); n = 12) despite in the presence of co-occurring anions (e.g., CO3(2-), PO4(3-), SO4(2-)) with the highest levels of As removal observed for BC700 (97-100%). Overall, this study highlights that perilla leaf biochars, notably BC700, possessed the greatest ability to remove As from solution and groundwater (drinking water). Significantly, the integrated spectroscopic techniques advanced our understanding to examine complex redox transformation of As(III)/As(V) with biochar, which are crucial to determine fate of As on biochar in aquatic environments. Copyright © 2017

  7. Spectroscopic study of molecular structure, antioxidant activity and biological effects of metal hydroxyflavonol complexes

    Science.gov (United States)

    Samsonowicz, Mariola; Regulska, Ewa

    2017-02-01

    Flavonols with varied hydroxyl substitution can act as strong antioxidants. Thanks to their ability to chelate metals as well as to donate hydrogen atoms they have capacity to scavenge free radicals. Their metal complexes are often more active in comparison with free ligands. They exhibit interesting biological properties, e.g. anticancer, antiphlogistic and antibacterial. The relationship between molecular structure and their biological properties was intensively studied using spectroscopic methods (UV-Vis, IR, Raman, NMR, ESI-MS). The aim of this paper is review on spectroscopic analyses of molecular structure and biological activity of hydroxyflavonol metal complexes.

  8. Spectroscopic Study of Low-Lying 16N Levels

    Energy Technology Data Exchange (ETDEWEB)

    Bardayan, Daniel W [ORNL; O' Malley, Patrick [Rutgers University; Blackmon, Jeff C [ORNL; Chae, K. Y. [University of Tennessee, Knoxville (UTK); Chipps, K. [Colorado School of Mines, Golden; Cizewski, J. A. [Rutgers University; Hatarik, Robert [Rutgers University; Jones, K. L. [University of Tennessee, Knoxville (UTK); Kozub, R. L. [Tennessee Technological University; Matei, Catalin [Oak Ridge Associated Universities (ORAU); Moazen, Brian [University of Tennessee, Knoxville (UTK); Nesaraja, Caroline D [ORNL; Pain, Steven D [ORNL; Paulauskas, Stanley [University of Tennessee, Knoxville (UTK); Peters, W. A. [Rutgers University; Pittman, S. T. [University of Tennessee, Knoxville (UTK); Schmitt, Kyle [University of Tennessee, Knoxville (UTK); ShrinerJr., J. F. [Tennessee Technological University; Smith, Michael Scott [ORNL

    2008-01-01

    The magnitude of the 15N(n,gamma)16N reaction rate in asymptotic giant branch stars depends directly on the neutron spectroscopic factors of low-lying 16N levels. A new study of the 15N(d,p)16N reaction is reported populating the ground and first three excited states in 16N. The measured spectroscopic factors are near unity as expected from shell model calculations, resolving a long-standing discrepancy with earlier measurements that had never been confirmed or understood. Updated 15N(n,gamma)16N reaction rates are presented.

  9. An spectroscopic and photometric study of the planetary nebulae Kn 61 and Pa 5

    CERN Document Server

    García-Díaz, Ma T; López, J A; Zharikov, S; Tovmassian, G; Borisov, N; Valyavin, G

    2014-01-01

    We present the first morpho-kinematical analysis of the planetary nebulae Kn 61 and Pa 5 and explore the nature of their central stars. Our analysis is based on high resolution and medium resolution spectroscopic observations, deep narrow-band imaging, and integral photometry. This material allows us to identify the morphological components and study their kinematics. The direct images and spectra indicate an absence of the characteristic [N II] and [S II] emission lines in both nebulae. The nebular spectrum of Kn 61 suggests an hydrogen deficient planetary nebula and the stellar spectrum of the central star reveals a hydrogen deficient PG 1159-type star. The [O III] position velocity diagram reveals that Kn 61 is a closed, empty, spherical shell with a thin border and a filamentary surface expanding at 67.6 km s$^{-1}$, and the shell is currently not expanding isotropically. We derived a kinematic age of $\\sim$ 1.6$\\times$10$^4$ yrs for an assumed distance of 4 kpc. A photometric period of $\\sim$ 5.7($\\pm$0....

  10. Optical and other spectroscopic studies of lead, zinc bismuth borate glasses doped with CuO

    Science.gov (United States)

    Rajyasree, Ch.; Vinaya Teja, P. Michael; Murthy, K. V. R.; Krishna Rao, D.

    2011-12-01

    10MO·20Bi2O3·(70-x)B2O3·xCuO [M=Pb, Zn] with x=0, 0.4 and 0.8 (wt%) glasses were synthesized by the melt-quenching technique and were characterized using X-ray diffraction (XRD) and scanning electron microscopy (SEM) techniques. Physical parameters, like density, and spectroscopic studies (optical absorption, EPR, FTIR and photoluminescence) were used to understand the role of modifier oxide and CuO in the glass matrix. A red shift of the absorption band corresponds to 2B1g→2B2g transition of Cu2+ ions from P2 to Z4 samples and the increase of hyperfine splitting factor (A‖) from P2 to Z2 shows that with the integration of PbO by ZnO the electron density around copper ion is increased. It is also supported by the gradual increase in theoretical optical basicity values of ZnO mixed glasses, as compared to that of PbO mixed glass matrix. Reduced bismuth radicals are found in undoped and 0.4% CuO doped glasses of both the series. Analysis of the absorption and emission studies indicates that the concentration of luminescence centers of bismuth ions (Bi3+ ions in UV region) is decreased by the integration of ZnO as well as by increasing the dopant concentration. In lead series PbO4 and BiO3 units are increased from P2 to P4 and in zinc series BiO3 units are decreased from Z0 to Z4. The conductivity of the glass matrices is increased in both the series with the dopant of CuO.

  11. The SDSS-III Baryonic Oscillation Spectroscopic Survey: Constraints on the Integrated Sachs Wolfe effect

    CERN Document Server

    Hernandez-Monteagudo, Carlos; Cuesta, Antonio; Genova-Santos, Ricardo; Prada, Francisco; Rossi, Graziano; Neyrinck, Mark; Viel, Matteo; Rubino-Martin, Jose-Alberto; Scoccola, Claudia G; Zhao, Gongbo; Schneider, Donald P; Brownstein, Joel R; Thomas, Daniel; Brinkmann, Jonathan V

    2013-01-01

    In the context of the study of the Integrated Sachs Wolfe effect (ISW), we construct a template of the projected density distribution up to $z\\simeq 0.7$ by using the Luminous Galaxies (LGs) from the Sloan Digital Sky Survey DR8. We use a photo-z catalogue trained with more than a hundred thousand galaxies from BOSS in the SDSS DR8 imaging area. We consider two different LG samples whose selection matches that of SDSS-III/BOSS: the LOWZ sample ($z\\in [0.15,0.5]$) and the CMASS sample ($z\\in[0.4,0.7]$). When building the LG density maps we use the information from star density, survey footprint, seeing conditions, sky emission, dust extinction and airmass to explore the impact of these artifacts on the two LG samples. In agreement with previous studies, we find that the CMASS sample is particularly sensitive to Galactic stars, which dominate the contribution to the auto-angular power spectrum below $\\ell=7$. Other potential systematics affect mostly the low multipole range ($\\ell\\in[2,7]$), but leave fluctuati...

  12. Angle-integrated measurements of the {sup 26}Al(d, n){sup 27}Si reaction cross section: a probe of spectroscopic factors and astrophysical resonance strengths

    Energy Technology Data Exchange (ETDEWEB)

    Kankainen, A.; Woods, P.J.; Doherty, D.T.; Estrade, A.; Lotay, G. [University of Edinburgh, Edinburgh (United Kingdom); Nunes, F.; Schatz, H.; Brown, B.A.; Browne, J.; Meisel, Z.; Zegers, R. [Michigan State University, National Superconducting Cyclotron Laboratory, East Lansing, MI (United States); Michigan State University, Department of Physics and Astronomy, East Lansing, MI (United States); Michigan State University, JINA Center for the Evolution of the Elements, East Lansing, MI (United States); Langer, C.; Montes, F.; Pereira, J.; Stevens, J. [Michigan State University, National Superconducting Cyclotron Laboratory, East Lansing, MI (United States); Michigan State University, JINA Center for the Evolution of the Elements, East Lansing, MI (United States); Bader, V.; Gade, A.; Stroberg, R.; Scott, M. [Michigan State University, National Superconducting Cyclotron Laboratory, East Lansing, MI (United States); Michigan State University, Department of Physics and Astronomy, East Lansing, MI (United States); Baugher, T.; Bazin, D.; Kontos, A.; Noji, S.; Recchia, F.; Weisshaar, D. [Michigan State University, National Superconducting Cyclotron Laboratory, East Lansing, MI (United States); Perdikakis, G. [Michigan State University, JINA Center for the Evolution of the Elements, East Lansing, MI (United States); Central Michigan University, Mount Pleasant, MI (United States); Redpath, T.; Wimmer, K. [Central Michigan University, Mount Pleasant, MI (United States); Seweryniak, D. [Argonne National Laboratory, Argonne, IL (United States)

    2016-01-15

    Measurements of angle-integrated cross sections to discrete states in {sup 27}Si have been performed studying the {sup 26}Al(d, n) reaction in inverse kinematics by tagging states by their characteristic γ-decays using the GRETINA array. Transfer reaction theory has been applied to derive spectroscopic factors for strong single-particle states below the proton threshold, and astrophysical resonances in the {sup 26}Al(p, γ){sup 27}Si reaction. Comparisons are made between predictions of the shell model and known characteristics of the resonances. Overall very good agreement is obtained, indicating this method can be used to make estimates of resonance strengths for key reactions currently largely unconstrained by experiment. (orig.)

  13. Molecular Spectroscopic Study on the Interaction between Heparin and Neutral Red

    Institute of Scientific and Technical Information of China (English)

    Li ZHANG; Na LI; Feng Lin ZHAO; Ke An LI

    2004-01-01

    The interaction between heparin and neutral red was investigated by molecular spectroscopic methods. The change of all spectra suggested that positively charged neutral red had interacted with negatively charged heparin. The study of influence factors indicated that electrostatic force and hydrophobic bond might be involved in the interaction. The total binding number per disaccharide unit and intrinsic binding constant were obtained using Scatchard model.

  14. Complexation of roxatidine acetate hydrochloride with beta-cyclodextrin: NMR spectroscopic study.

    Science.gov (United States)

    Ali, S M; Maheshwari, A; Asmat, F

    2004-08-01

    A NMR spectroscopic study of mixtures of varying ratios of roxatidine acetate hydrochloride (RAH) and beta-cyclodextrin (beta-CD) in D2O revealed the formation of a 1:1 inclusion compound. The aromatic ring of RAH selectively penetrates the beta-CD cavity in preference to the piperidine ring.

  15. Comparison of pharmaceutical formulations: ATR-FTIR spectroscopic imaging to study drug-carrier interactions.

    Science.gov (United States)

    Ewing, Andrew V; Biggart, Gordon D; Hale, Carwyn R; Clarke, Graham S; Kazarian, Sergei G

    2015-11-10

    Attenuated total reflection (ATR) Fourier transform infrared (FTIR) spectroscopic imaging has been used in combination with UV detection to study the release of a model poorly water-soluble drug, indomethacin, when formulated with selected drug carriers. Firstly, formulations of indomethacin and nicotinamide in varying weight ratios were studied since novel tablet dosage forms containing multi-drugs are of industrial interest. The in situ spectroscopic imaging measurements of the dissolving tablets showed that as the loading of indomethacin was increased, the rate of drug release changed from one that expressed first-order drug release to one which showed zero-order drug release. Two drug release mechanisms have been identified from the recorded spectroscopic images and UV dissolution profiles. To further validate these mechanisms, specific formulations containing the model drug and two other excipients, urea and mannitol, were studied. The formulations with urea showed similar first-order release, indicative of the drug-carrier interactions. Whereas, the indomethacin/mannitol formulations showed a zero-order release curve explained by disintegration of the tablet. ATR-FTIR spectroscopic imaging provided highly chemically specific information as well as the spatial distribution of the components during the dissolution process which has demonstrated the potential of this combined analytical setup to determine the mechanisms of drug release.

  16. Integrated Analysis of the Wood Oil from Xanthocyparis vietnamensis Farjon & Hiep. by Chromatographic and Spectroscopic Techniques

    Directory of Open Access Journals (Sweden)

    Ophélie Bazzali

    2016-06-01

    Full Text Available In order to get better knowledge about the volatiles produced by Xanthocyparis vietnamensis, a species recently discovered in Vietnam, its wood oil has been analyzed by a combination of chromatographic (GC, CC and spectroscopic (GC-MS, 13C-NMR techniques. Forty components that accounted for 87.9% of the oil composition have been identified. The composition is dominated by nootkatene (20.7%, 11,12,13-tri-nor-eremophil-1(10-en-7-one (17.2%, γ-eudesmol (5.1%, nootkatone (4.7%, valencene (3.5% and 13-nor-eremophil-1(10-en-11-one (2.6%. The structure of two new compounds—10-epi-nor-γ-eudesmen-11-one and 12-hydroxy-isodihydroagarofuran—has been elucidated, while 11,12,13-tri-nor-eremophil-1(10-en-7-ol is reported as a natural product for the first time. The composition of X. vietnamensis wood oil varied drastically from those of leaf oils, dominated by hedycaryol (34.4%, phyllocladene (37.8% or by pimara-6(14-15-diene (19.4%.

  17. Integrated Analysis of the Wood Oil from Xanthocyparis vietnamensis Farjon & Hiep. by Chromatographic and Spectroscopic Techniques.

    Science.gov (United States)

    Bazzali, Ophélie; Thai, Tran Huy; Hoi, Tran Minh; Khang, Nguyen Sinh; Hien, Nguyen Thi; Casanova, Joseph; Bighelli, Ange; Tomi, Félix

    2016-06-27

    In order to get better knowledge about the volatiles produced by Xanthocyparis vietnamensis, a species recently discovered in Vietnam, its wood oil has been analyzed by a combination of chromatographic (GC, CC) and spectroscopic (GC-MS, (13)C-NMR) techniques. Forty components that accounted for 87.9% of the oil composition have been identified. The composition is dominated by nootkatene (20.7%), 11,12,13-tri-nor-eremophil-1(10)-en-7-one (17.2%), γ-eudesmol (5.1%), nootkatone (4.7%), valencene (3.5%) and 13-nor-eremophil-1(10)-en-11-one (2.6%). The structure of two new compounds-10-epi-nor-γ-eudesmen-11-one and 12-hydroxy-isodihydroagarofuran-has been elucidated, while 11,12,13-tri-nor-eremophil-1(10)-en-7-ol is reported as a natural product for the first time. The composition of X. vietnamensis wood oil varied drastically from those of leaf oils, dominated by hedycaryol (34.4%), phyllocladene (37.8%) or by pimara-6(14)-15-diene (19.4%).

  18. Microreactors with integrated UV/Vis spectroscopic detection for online process analysis under segmented flow.

    Science.gov (United States)

    Yue, Jun; Falke, Floris H; Schouten, Jaap C; Nijhuis, T Alexander

    2013-12-21

    Combining reaction and detection in multiphase microfluidic flow is becoming increasingly important for accelerating process development in microreactors. We report the coupling of UV/Vis spectroscopy with microreactors for online process analysis under segmented flow conditions. Two integration schemes are presented: one uses a cross-type flow-through cell subsequent to a capillary microreactor for detection in the transmission mode; the other uses embedded waveguides on a microfluidic chip for detection in the evanescent wave field. Model experiments reveal the capabilities of the integrated systems in real-time concentration measurements and segmented flow characterization. The application of such integration for process analysis during gold nanoparticle synthesis is demonstrated, showing its great potential in process monitoring in microreactors operated under segmented flow.

  19. How specific Raman spectroscopic models are: a comparative study between different cancers

    Science.gov (United States)

    Singh, S. P.; Kumar, K. Kalyan; Chowdary, M. V. P.; Maheedhar, K.; Krishna, C. Murali

    2010-02-01

    Optical spectroscopic methods are being contemplated as adjunct/ alternative to existing 'Gold standard' of cancer diagnosis, histopathological examination. Several groups are actively pursuing diagnostic applications of Ramanspectroscopy in cancers. We have developed Raman spectroscopic models for diagnosis of breast, oral, stomach, colon and larynx cancers. So far, specificity and applicability of spectral- models has been limited to particular tissue origin. In this study we have evaluated explicitly of spectroscopic-models by analyzing spectra from already developed spectralmodels representing normal and malignant tissues of breast (46), cervix (52), colon (25), larynx (53), and oral (47). Spectral data was analyzed by Principal Component Analysis (PCA) using scores of factor, Mahalanobis distance and Spectral residuals as discriminating parameters. Multiparametric limit test approach was also explored. The preliminary unsupervised PCA of pooled data indicates that normal tissue types were always exclusive from their malignant counterparts. But when we consider tissue of different origin, large overlap among clusters was found. Supervised analysis by Mahalanobis distance and spectral residuals gave similar results. The 'limit test' approach where classification is based on match / mis-match of the given spectrum against all the available spectra has revealed that spectral models are very exclusive and specific. For example breast normal spectral model show matches only with breast normal spectra and mismatch to rest of the spectra. Same pattern was seen for most of spectral models. Therefore, results of the study indicate the exclusiveness and efficacy of Raman spectroscopic-models. Prospectively, these findings might open new application of Raman spectroscopic models in identifying a tumor as primary or metastatic.

  20. Reduction of Integral Field Spectroscopic Data from the Gemini Multi-Object Spectrograph (a commented example)

    CERN Document Server

    Lena, Davide

    2014-01-01

    The use of integral field spectroscopy is becoming increasingly popular, hovewer data reduction is still a difficult process. Here I present a step-by-step guide to the reduction of integral field data acquired with the Gemini Multi-Object Spectrograph (GMOS) on GEMINI. The reduction process, separately applied to a standard star and to the science data, includes bias and sky subtraction, flat-fielding, trimming, wavelength and flux calibration, creation of the cubes for each exposure and final combination into a single cube. Typical problems encoutered during the reduction process are discussed. The command list has been adapted from IRAF scripts given as tutorials at the South American Gemini Data Workshop (S\\~{a}o Jos\\'e dos Campos, Brazil, October 27-30, 2011) and scripts kindly provided by collaborators.

  1. SOME SULFATO ADDUCTS AND DERIVATIVE: SYNTHESIS AND SPECTROSCOPIC STUDY

    Directory of Open Access Journals (Sweden)

    MOUHAMADOU BIRAME DIOP

    2014-11-01

    Full Text Available Three new adducts and derivative have been synthesized and studied by infrared and NMR spectroscopies. The suggested structures are discrete with a sulfate behaving as a monochelating, bichelating or monodentate ligand, the environments around the tin centre being octahedral or pentagonal bipyramidal. In all the studied compounds, proposed supramolecular architectures may be obtained when intermolecular hydrogen bonds are considered.

  2. SPECTROSCOPIC STUDIES OF MATERIALS FOR ELECTROCHEMICAL ENERGY STORAGE

    Energy Technology Data Exchange (ETDEWEB)

    Greenbaum, Steven G.

    2014-03-01

    Several battery materials research projects were undertaken, suing NMR spectroscopy as a primary analytical tool. These include transport proerties of liquid and solid electrolytes and structural studies of Li ion electrodes.

  3. Raman spectroscopic study of some chalcopyrite-xanthate flotation products

    CSIR Research Space (South Africa)

    Andreev, GN

    2003-12-16

    Full Text Available The ability of Raman spectroscopy to investigate chemical substances in water media was applied for studying the surface products of the chalcopyrite-sodium isopropyl xanthate flotation system. Performing the reaction in model conditions, i...

  4. SOME NEW SULFONATO ADDUCT: SYNTHESIS AND SPECTROSCOPIC STUDIES

    Directory of Open Access Journals (Sweden)

    MOUHAMADOU BIRAME DIOP

    2015-02-01

    Full Text Available Three new adducts have been synthesized and studied by infrared and NMR spectroscopies. The suggested structures are discrete with a pyridine -3- sulfonate acting as a tri O-chelating and N-donor or as a non σ coordinating ligand, a 4-aminobenzenesulfonate behaving as a monodentate O-donor, the environments around the tin centre being tetrahedral, octahedral or seven coordinated. In all the studied compounds, supramolecular architectures are obtained when hydrogen bonds are considered.

  5. PHOSPHATO AND PHOSPHONATO ADDUCTS: SYNTHESIS AND SPECTROSCOPIC STUDY

    Directory of Open Access Journals (Sweden)

    Mouhamadou Birame Diop

    2014-05-01

    Full Text Available Two new adducts have been synthesized and studied by infrared and NMR spectroscopy. The suggested structures are discrete or of infinite chain type with a phosphate behaving as a bidentate ligand, a phosphonate acting as a monodentate ligand, the environments around the tin centre being tetrahedral or trigonal bipyramidal. In all the studied compounds, supramolecular architectures are obtained when hydrogen bonds are considered.

  6. Fundamental spectroscopic studies of carbenes and hydrocarbon radicals

    Energy Technology Data Exchange (ETDEWEB)

    None

    1999-03-12

    Determination of bond dissociation energies and heats of formation of hydrocarbon radicals and carbenes requires knowledge of their structures, but this is not provided by standard mass spectrometric studies; what is needed is high-resolution spectroscopy, often best achieved at centimeter and millimeter wavelengths. Nearly 60 reactive organic molecules were investigated in the period from 1988--1998.

  7. Spectroscopic studies of the interfacial interactions between polymers and nanostructures

    Science.gov (United States)

    Sampson, William M.

    Optical and vibrational spectroscopies are used to study the interactions of various polymers with several nanoscopic materials. First, two new conjugated polymers manufactured by the Ferraris Group in the Department of Chemistry at The University of Texas at Dallas, poly [1,4-bis-2-ethylhexylmercapto]- p-phenylenevinylene (BEHM-PPV)and poly [1,4-bis-(2-ethylhexyl-sulfinyl)]- p-phenylenevinylene (BEHSO-PPV) are studied along with poly (2,5-bis (2'-ethylhexyloxy)-1,4-p-phenylenevinylene) (BEH-PPV). It is found that the two sulphur containing polymers BEHM-PPV and BEHSO-PPV have a greater tendency to aggregate than does BEH-PPV, and also have bluer photoluminescence. These three polymers are then studied in composite with single walled carbon nanotubes where charge transfer occurs across the interface from the polymer to the nanotubes. These three polymers are studied in mixture with aggregated quantum dots, where it is seen that the quantum dot aggregation prevents significant interactions to occur. The energy transfer interaction between conjugated polymers and transparent, conducting multiwalled carbon nanotubes films is investigated. It is found that a coating of PEDOT-PSS between the nanotubes and conjugated polymer suppresses the quenching of photoluminescence. This effect is important for enhancement of electroluminescence of organic LED devices, in which MWCNT hole injectors are used instead of the usual ITO. The University of Texas developed peptide nano-1 has been shown to engage in charge transfer interactions with SWNTs and, perhaps more importantly, can enable self assembly of complex nanotube structures. Finally, poly [2-methoxy-5-(2'-ethylhexyloxy)- p-phenylenevinylene] (MEH-PPV) and poly[3-hexyl thiophene] (P3HT) are studied in composite with titanium dioxide and an increase in the photoluminescence is seen, induced by interfacial interactions between the polymer and TiO 2. An explanation based on polaron mediated triplet to singlet exciton conversion

  8. UV- VIS Spectroscopic and HPLC Studies on Dictyota bartayresiana Lamour

    Institute of Scientific and Technical Information of China (English)

    Johnson Marimuthu Antonisamy; Krishnaveni Eahamban

    2012-01-01

    Objective: The present study was aimed to explore phytochemical constituents present in Dictyota bartayresiana Lamour and produce the UV-VIS and HPLC spectrum profile for Dictyotabartayresiana. Methods: Phytochemical screening of the extracts was carried out according to the standard methods. For the HPLC analysis, the methanol: water (45:55) was used as mobile phase. Results: The phytochemical results showed the presence of alkaloids, steroids, phenolic groups, saponins, tannins, glycosides and sugars. The UV- VIS profile of methanolic, petroleum ether, chloroform, isopropanol of D. bartayresiana extract showed various peaks with different functional groups. The HPLC profile of D. bartayresiana petroleum ether, chloroform and benzene extracts showed some prominent and moderate peaks with different retention time. Conclusions:The results of the present study showed that Dictyota bartayresiana Lamour may be rich sources of phytoconstituents which can be isolated and further screened for different kinds of biological activities, depending on their reported therapeutic uses.

  9. NEW HYDROGENOXALATO ADDUCTS AND MALONATO COMPLEX: SYNTHESIS AND SPECTROSCOPIC STUDIES

    OpenAIRE

    2014-01-01

    Two new hydrogenoxalato and one malonato adduct and complex have been synthesized and studied by infrared and NMR spectroscopies. The suggested structures are discrete, the hydrogenoxalate behaving as a monodentate ligand or only involved in hydrogen bonding, the environment around the tin (IV) centre being tetrahedral or trigonal bipyramidal. The malonate anion is a monodentate ligand. In all the suggested structures, when extra hydrogen bonds are considered, supramolecular architectures are...

  10. NEW HYDROGENOXALATO ADDUCTS AND MALONATO COMPLEX: SYNTHESIS AND SPECTROSCOPIC STUDIES

    Directory of Open Access Journals (Sweden)

    MOUHAMADOU BIRAME DIOP

    2014-08-01

    Full Text Available Two new hydrogenoxalato and one malonato adduct and complex have been synthesized and studied by infrared and NMR spectroscopies. The suggested structures are discrete, the hydrogenoxalate behaving as a monodentate ligand or only involved in hydrogen bonding, the environment around the tin (IV centre being tetrahedral or trigonal bipyramidal. The malonate anion is a monodentate ligand. In all the suggested structures, when extra hydrogen bonds are considered, supramolecular architectures are obtained.

  11. NMR spectroscopic study on methanolysis reaction of vegetable oil

    Energy Technology Data Exchange (ETDEWEB)

    Fangming Jin; Kohei Kawasaki; Hisanori Kishida; Kazuyuki Tohji; Takehoko Moriya; Heiji Enomoto [Tohoku University, Sendai (Japan). Graduate School of Environmental Studies

    2007-05-15

    This study is to clarify the pathways of the transesterification of vegetable oil by applying NMR to the identification of intermediates in the transesterification reaction. Results showed that the significant methanolysis product was sn-1,3-diglycerides in diglycerides, and sn-2-monoglycerides was not found. These analytical results suggest that the methanolysis reaction may occur easily at the sn-2-position for both sn-tri- and sn-1,2-diglycerides. Short communication. 16 refs., 6 figs., 2 tabs.

  12. Spectroscopic and computational study of a new isomer of salinomycin

    Science.gov (United States)

    Pankiewicz, Radosław

    2013-09-01

    A new derivative of polyether ionophore salinomycin was obtained as a result of a rearrangement catalysed by sulphuric acid in two-phase medium of water/methylene chloride solution. The new isomer was fully characterized by multinuclear 2D NMR, NOESY and MALDI-TOF. The properties of the new compound were additionally study by semiempirical (PM5) and DFT (B3LYP) methods. A potential mechanism of the rearrangement was also proposed.

  13. SPECTROSCOPIC STUDIES OF STRUCTURE, DYNAMICS AND REACTIVITY IN IONIC LIQUIDS.

    Energy Technology Data Exchange (ETDEWEB)

    WISHART,J.F.

    2007-11-30

    Ionic liquids (ILs) are a rapidly expanding family of condensed-phase media with important applications in energy production, nuclear fuel and waste processing, improving the efficiency and safety of industrial chemical processes, and pollution prevention. ILs are generally nonvolatile, noncombustible, highly conductive, recyclable and capable of dissolving a wide variety of materials. They are finding new uses in chemical synthesis, catalysis, separations chemistry, electrochemistry and other areas. Ionic liquids have dramatically different properties compared to conventional molecular solvents, and they provide a new and unusual environment to test our theoretical understanding of charge transfer and other reactions. We are interested in how IL properties influence physical and dynamical processes that determine the stability and lifetimes of reactive intermediates and thereby affect the courses of chemical reactions and product distributions. Successful use of ionic liquids in radiation-filled environments, where their safety advantages could be significant, requires an understanding of ionic liquid radiation chemistry. For example, characterizing the primary steps of IL radiolysis will reveal radiolytic degradation pathways and suggest ways to prevent them or mitigate their effects on the properties of the material. An understanding of ionic liquid radiation chemistry will also facilitate pulse radiolysis studies of general chemical reactivity in ILs, which will aid in the development of applications listed above. Very early in our radiolysis studies it became evident that slow solvation dynamics of the excess electron in ILs (which vary over a wide viscosity range) increases the importance of pre-solvated electron reactivity and consequently alters product distributions. Parallel studies of IL solvation phenomena using coumarin-153 dynamic Stokes shifts and polarization anisotropy decay rates are done to compare with electron solvation studies and to evaluate

  14. Excitation induced spectroscopic study and quenching effect in cerium samarium codoped lithium aluminoborate glasses

    Science.gov (United States)

    Kaur, Parvinder; Kaur, Simranpreet; Singh, Gurinder Pal; Arora, Deepawali; Kumar, Sunil; Singh, D. P.

    2016-08-01

    Lithium aluminium borate host has been codoped with cerium and samarium to prepare glass by conventional melt quench technique. Their structural and spectroscopic investigation has been carried out using XRD, FTIR and density measurements. The UV-Vis absorption spectra and fluorescence spectra (λexc.=380 nm and 400 nm) have been studied for spectroscopic analysis. The amorphous nature of the prepared samples is shown by XRD. The density is increasing with addition of cerium at the expense of aluminium, keeping other components constant. FTIR study also shows the presence of compact and stable tetrahedral BO4 units thus supporting the density results. The UV- Vis absorption spectra show a shift of optical absorption edge towards longer wavelength along with an increase in intensity of peaks with rising samarium concentration. The fluorescence spectra show a blue shift and subsequent suppression of cerium peaks with addition of samarium.

  15. Excitation induced spectroscopic study and quenching effect in cerium samarium codoped lithium aluminoborate glasses

    Energy Technology Data Exchange (ETDEWEB)

    Kaur, Parvinder; Kaur, Simranpreet [Department of Physics, Guru Nanak Dev University, Amritsar 143005 (India); Singh, Gurinder Pal [Department of Physics, Khalsa College, Amritsar 143002 (India); Arora, Deepawali; Kumar, Sunil [Department of Physics, Guru Nanak Dev University, Amritsar 143005 (India); Singh, D.P., E-mail: dpsinghdr@yahoo.com [Department of Physics, Guru Nanak Dev University, Amritsar 143005 (India)

    2016-08-15

    Lithium aluminium borate host has been codoped with cerium and samarium to prepare glass by conventional melt quench technique. Their structural and spectroscopic investigation has been carried out using XRD, FTIR and density measurements. The UV‐Vis absorption spectra and fluorescence spectra (λ{sub exc}.=380 nm and 400 nm) have been studied for spectroscopic analysis. The amorphous nature of the prepared samples is shown by XRD. The density is increasing with addition of cerium at the expense of aluminium, keeping other components constant. FTIR study also shows the presence of compact and stable tetrahedral BO{sub 4} units thus supporting the density results. The UV‐ Vis absorption spectra show a shift of optical absorption edge towards longer wavelength along with an increase in intensity of peaks with rising samarium concentration. The fluorescence spectra show a blue shift and subsequent suppression of cerium peaks with addition of samarium.

  16. Mössbauer spectroscopic study of iron-chelate trammels

    Science.gov (United States)

    Pal, Sangita; Meena, S. S.; Ningthoujam, R. S.; Goswami, D.

    2014-04-01

    Any kind of waste effluent in the Indian context and other countries contains a lot of iron in any ore. During mining, milling, extraction and purification process iron acts as contaminant towards other metal's purity. It is essential to remove iron to the maximum extent. In this case, an "IN-HOUSE" resin polyacrylamidehydroxamic acid (PHOA) has been designed and developed which is highly hydrophilic three dimensionally cross-linked. It has an excellent iron binding capacity with almost no leaching. Interaction of resin with ammonium ferrous sulphate and red-mod (Fe2O3) is studied using Mössbauer spectroscopy.

  17. SPECTROSCOPIC STUDIES OF INHIBITION OF CALMODULIN ACTIVITY BY SOME DRUGS

    Directory of Open Access Journals (Sweden)

    Naderi

    1996-06-01

    Full Text Available The effect of four inhibitors on calmalulin (CuM were studied by a ftuorescence and ultraviolet techniques. Four compounds IN - ( 6 - aminohexyt 5-chloro - I - napthalenesulphonamide] (W-7, 1 - [ bis - (4 - chtorophenyt methyl] - 3 - [2, 4-dichloro - β - ( 2 , 4 - dichlorobenzyloxyl phenethyt] imidazolium chloride (R24571, trifluoperazine (TFP , thiodiphenylamide chloride (TDPAC showed inhibitory effect on bovine brain phosphodiesterase (PDE induced by CaM. The concentration of inhibitors producing 50% inhibition of of Ca 2+ / CaM activity activity (IC50 and the Hill coefficient were correlating closely between the methods, Ki's and thermodynamic parameters for these interactions were estimated.

  18. Spectroscopic, thermal and structural studies on manganous malate crystals

    Energy Technology Data Exchange (ETDEWEB)

    Thomas, J., E-mail: smartlabindia@gmail.com; Lincy, A., E-mail: lincymaria@gmail.com; Mahalakshmi, V.; Saban, K. V. [Smart Materials Analytic Research and Technology (SMART), Department of Physics, St. Berchmans College (India)

    2013-01-15

    Prismatic crystals of manganous malate have been prepared by controlled ionic diffusion in hydrosilica gel. The structure was elucidated using single crystal X-ray diffraction. The crystals are orthorhombic with space group Pbca. Vibrations of the functional groups were identified by the FTIR spectrum. Thermogravimetric and differential thermal analyses (TG-DTA) were carried out to explore the thermal decomposition pattern of the material. Structural information derived from FTIR and TG-DTA studies is in conformity with the single crystal XRD data.

  19. Spectroscopic studies with the PRISMA-CLARA set-up

    Energy Technology Data Exchange (ETDEWEB)

    Fioretto, E; Corradi, L; Angelis, G de; Napoli, D R; Sahin, E; Silvestri, R; Stefanini, A M; Valiente-Dobon, J J [INFN - Laboratori Nazionali di Legnaro, Viale dell' Universita 2, Legnaro (PD), I-35020 (Italy); Bazzacco, D; Beghini, S; Farnea, E; Lenzi, S M; Lunardi, S; Mason, P; Mengoni, D; Montagnoli, G; Scarlassara, F; Ur, C A [Dipartimento di Fisica dell' Universita di Padova and INFN, Via Marzolo 8, Padova, I-35131 (Italy); Gadea, A [Instituto de Fisica Corpuscolar, CSIC-Universidad de Valencia, Valencia, E-46071 (Spain); Pollarolo, G, E-mail: enrico.fioretto@lnl.infn.i [Dipartimento di Fisica Teorica dell' Universita di Torino and INFN, Via P. Giuria 1, Torino, I-10125 (Italy)

    2010-01-01

    The large solid angle magnetic spectrometer for heavy ions PRISMA, installed at Laboratori Nazionali di Legnaro (LNL), was operated up to the end of March 2008 in conjunction with the highly efficient CLARA set-up. It allowed to carry out nuclear structure and reaction mechanism studies in several mass regions of the nuclide chart. Results obtained in the vicinity of the island of inversion and for the heavy iron and chromium isotopes are presented in this contribution. The status of the new focal plane detectors specifically designed for light ions and slow moving heavy ions is also reported.

  20. Impedance and modulus spectroscopic study of nano hydroxyapatite

    Science.gov (United States)

    Jogiya, B. V.; Jethava, H. O.; Tank, K. P.; Raviya, V. R.; Joshi, M. J.

    2016-05-01

    Hydroxyapatite (Ca10 (PO4)6 (OH)2, HAP) is the main inorganic component of the hard tissues in bones and also important material for orthopedic and dental implant applications. Nano HAP is of great interest due to its various bio-medical applications. In the present work the nano HAP was synthesized by using surfactant mediated approach. Structure and morphology of the synthesized nano HAP was examined by the Powder XRD and TEM. Impedance study was carried out on pelletized sample in a frequency range of 100Hz to 20MHz at room temperature. The variation of dielectric constant, dielectric loss, and a.c. conductivity with frequency of applied field was studied. The Nyquist plot as well as modulus plot was drawn. The Nyquist plot showed two semicircle arcs, which indicated the presence of grain and grain boundary effect in the sample. The typical behavior of the Nyquist plot was represented by equivalent circuit having two parallel RC combinations in series.

  1. Divalent thulium triflate. A structural and spectroscopic study

    Energy Technology Data Exchange (ETDEWEB)

    Xemard, Mathieu; Jaoul, Arnaud; Cordier, Marie; Nocton, Gregory [Univ. Paris-Saclay, Palaiseau (France). LCM, Ecole polytechnique, CNRS; Molton, Florian; Duboc, Carole [Grenoble Univ., Saint Martin d' Heres (France). Dept. de Chimie Moleculaire; Cador, Olivier; Le Guennic, Boris [Univ. de Rennes 1 (France). Inst. des Sciences Chimique de Rennes, UMR 6226 CNRS; Maury, Olivier [Univ. Claude Bernard Lyon 1 (France). Lab. de Chimie; Clavaguera, Carine [Univ. Paris-Saclay, Palaiseau (France). LCM, Ecole polytechnique, CNRS; Univ. Paris Sud, Univ. Paris-Saclay, Orsay (France). Lab. de Chimie Physique, CNRS

    2017-04-03

    The first molecular Tm{sup II} luminescence measurements are reported along with rare magnetic, X and Q bands EPR studies. Access to simple and soluble molecular divalent lanthanide complexes is highly sought for small-molecule activation studies and organic transformations using single-electron transfer processes. However, owing to their low stability and propensity to disproportionate, these complexes are hard to synthetize and their electronic properties are therefore almost unexplored. Herein we present the synthesis of [Tm(μ-OTf){sub 2}(dme){sub 2}]{sub n}, a rare and simple coordination compound of divalent thulium that can be seen as a promising starting material for the synthesis of more elaborated complexes. This reactive complex was structurally characterized by X-ray diffraction analysis and its electronic structure has been compared with that of its halide cousin TmI{sub 2}(dme){sub 3}. (copyright 2017 Wiley-VCH Verlag GmbH and Co. KGaA, Weinheim)

  2. Ligand exchange in quaternary alloyed nanocrystals--a spectroscopic study.

    Science.gov (United States)

    Gabka, Grzegorz; Bujak, Piotr; Giedyk, Kamila; Kotwica, Kamil; Ostrowski, Andrzej; Malinowska, Karolina; Lisowski, Wojciech; Sobczak, Janusz W; Pron, Adam

    2014-11-14

    Exchange of initial, predominantly stearate ligands for pyridine in the first step and butylamine (BA) or 11-mercaptoundecanoic acid (MUA) in the second one was studied for alloyed quaternary Cu-In-Zn-S nanocrystals. The NMR results enabled us to demonstrate, for the first time, direct binding of the pyridine labile ligand to the nanocrystal surface as evidenced by paramagnetic shifts of the three signals attributed to its protons to 7.58, 7.95 and 8.75 ppm. XPS investigations indicated, in turn, a significant change in the composition of the nanocrystal surface upon the exchange of initial ligands for pyridine, which being enriched in indium in the 'as prepared' form became enriched in zinc after pyridine binding. This finding indicated that the first step of ligand exchange had to involve the removal of the surface layer enriched in indium with simultaneous exposure of a new, zinc-enriched layer. In the second ligand exchange step (replacement of pyridine with BA or MUA) the changes in the nanocrystal surface compositions were much less significant. The presence of zinc in the nanocrystal surface layer turned out necessary for effective binding of pyridine as shown by a comparative study of ligand exchange in Cu-In-Zn-S, Ag-In-Zn-S and CuInS2, carried out by complementary XPS and NMR investigations.

  3. FTIR Spectroscopic Study of Broad Bean 3iseased Leaves

    Institute of Scientific and Technical Information of China (English)

    2012-01-01

    [Objective] The aim was to indentify diseased leaves of broad bean by vibra- tional spectroscopy. [Method] In this paper, broad bean rust, fusarium rhizome rot, broad bean zonate spot, yellow leaf curl virus and normal leaves were studied using Fourier transform infrared spectroscopy combined with chemometrics. [Result] The spectra of the samples were similar, only with minor differences in absorption inten- sity of several peaks. Second derivative analyses show that the significant difference of all samples was in the range of 1 200-700 cm2. The data in the range of 1 200- 700 cm' were selected to evaluate correlation coefficients, hierarchical cluster analy- sis (HCA) and principal component analysis (PCA). Results showed that the correla- tion coefficients are larger than 0.928 not only between the healthy leaves, but also between the same diseased leaves. The values between healthy and diseased leaves, and among diseased leaves, are all declined. HCA and PCA yielded about 73.3% and 82.2% accuracy, respectively. [Conclusion] This study demonstrated that FTIR techniques might be used to detect crop diseases.

  4. Theoretical spectroscopic study of protonated and deuteronated PAHs

    Science.gov (United States)

    Buragohain, Mridusmita; Pathak, Amit

    The study of Polycyclic Aromatic Hydrocarbon (PAH) plays a key role to understand astrophysical environments as they are ubiquitous in the Interstellar Medium (ISM). They account for about 5-10% of carbon budget in the universe and are responsible for the strong IR emission features at 3.3, 6.2, 7.7, 8.6, 11.2 and 12.7mum seen towards most of the interstellar objects including HII regions, reflection nebulae, planetary nebulae, late-type stars, as well as active star-forming regions. These IR features result from the relaxation of vibrationally excited PAHs. As PAHs are stable enough to survive the interstellar conditions, they could possibly be responsible for the enigmatic Diffuse Interstellar Bands (DIBs) which are optical absorption features on the interstellar extinction curve. The fact that interstellar PAHs are more likely to be ions has motivated the study of radical PAHs. Protonated PAHs formed by H(+) addition to neutral parent molecules, denoted as HPAH(+) , are an important form of closed shell PAH cation. Protonated forms show electronic transitions in the visible part of the spectrum where most DIBs are present, whereas neutral forms generally show their strongest electronic transitions in the UV region. We also report quantum chemical calculations on HPAH(+) and DPAH(+) (D(+) attached to PAH) to get the electronic and IR spectra to understand the IR emission and DIB features. A comparison of theoretical spectra with the available experimental spectra has also been carried out.

  5. Spectroscopic studies on the interaction of bilirubin with liver cystatin.

    Science.gov (United States)

    Shah, Aaliya; Bano, Bilqees

    2011-02-01

    Studies on the role of endogenous metabolites such as bilirubin and their interactions with biomolecules have attracted considerable attention over the past several years. In this work, the interaction of bilirubin (BR) with purified goat liver cystatin (LC) was studied using fluorescence and ultraviolet (UV) spectroscopy. The fluorescence data proved that the fluorescence quenching of liver cystatin by BR was the result of BR-cystatin complex formation. Stern-Volmer analysis of fluorescence quenching data showed the binding constant to be 9.27 x 10⁴ M⁻¹ and the number of binding sites to be close to unity. The conformation of the BR-cystatin complex was found to change upon varying the pH of the complex. The BR-cystatin complex was found to have reduced papain inhibitory activity. Photo-illumination of BR-cystatin complex causes perturbation in the micro-environment of goat liver cystatin as indicated by red-shift. This report summarizes our research efforts to reveal the mechanism of interaction of bilirubin with liver cystatin.

  6. Vibrational spectroscopic studies of Isoleucine by quantum chemical calculations.

    Science.gov (United States)

    Moorthi, P P; Gunasekaran, S; Ramkumaar, G R

    2014-04-24

    In this work, we reported a combined experimental and theoretical study on molecular structure, vibrational spectra and NBO analysis of Isoleucine (2-Amino-3-methylpentanoic acid). The optimized molecular structure, vibrational frequencies, corresponding vibrational assignments, thermodynamics properties, NBO analyses, NMR chemical shifts and ultraviolet-visible spectral interpretation of Isoleucine have been studied by performing MP2 and DFT/cc-pVDZ level of theory. The FTIR, FT-Raman spectra were recorded in the region 4000-400 cm(-1) and 3500-50 cm(-1) respectively. The UV-visible absorption spectra of the compound were recorded in the range of 200-800 nm. Computational calculations at MP2 and B3LYP level with basis set of cc-pVDZ is employed in complete assignments of Isoleucine molecule on the basis of the potential energy distribution (PED) of the vibrational modes, calculated using VEDA-4 program. The calculated wavenumbers are compared with the experimental values. The difference between the observed and calculated wavenumber values of most of the fundamentals is very small. (13)C and (1)H nuclear magnetic resonance chemical shifts of the molecule were calculated using the gauge independent atomic orbital (GIAO) method and compared with experimental results. The formation of hydrogen bond was investigated in terms of the charge density by the NBO calculations. Based on the UV spectra and TD-DFT calculations, the electronic structure and the assignments of the absorption bands were carried out. Besides, molecular electrostatic potential (MEP) were investigated using theoretical calculations.

  7. Spectroscopic, structural and drug docking studies of carbocysteine

    Science.gov (United States)

    Manivannan, M.; Rajeshwaran, K.; Govindhan, R.; Karthikeyan, B.

    2017-09-01

    Carbocysteine or carbocisteine having the empirical formula C5H9NO4S,is one of the most therapeutically prescribed expectorant, sold under the brand name viz., Mucodyne (UK and India), Rhinathiol and Mucolite. In pediatric respiratory pathology, it can relieve the symptoms of obstructive pulmonary disease (COPD) and bronchiectasis. On the consideration of its extensive pharmaceutical usage and medicinal value, we have investigated its chemical structure and composition by employing various spectral techniques like 1H, 13C NMR, FT-IR,Raman, UV-Visible spectroscopy and powder X-ray diffraction method. Density Functional Theoretical (DFT) studies on its electronic structure is also carried out. Drug docking studies were carried out to ascertain the nature of molecular interaction with the biological protein system. Furthermore theoretical Raman spectrum of this molecule has been computed and compared with the experimental Raman spectrum. The forbidden energy gap between its frontier molecular orbitals, viz., HOMO-LUMO is calculated and correlated with its observed λmax value. Atomic orbitals which are mainly contributes to the frontier molecular orbitals were identified. Molecular electrostatic potential diagram has been mapped to explain its chemical activity. Based on the results, a suitable mechanism of its protein binding mode and drug action has been discussed.

  8. Negative ion photoelectron spectroscopic studies of transition metal cluster

    Science.gov (United States)

    Marcy, Timothy Paul

    The studies reported in this thesis were performed using a negative ion photoelectron spectrometer consisting of a cold cathode DC discharge ion source, a flowing afterglow ion-molecule reactor, a magnetic sector mass analyzer, an argon ion laser for photodetachment and a hemispherical electron kinetic energy analyzer and microchannel plate detector for photoelectron spectrum generation. The 476.5 nm (2.601 eV), 488.0 nm (2.540 eV) and 514.5 nm (2.410 eV) negative ion photoelectron spectra of VMn are reported and compared to the previously studied spectra of isoelectronic Cr2.1 The photoelectron spectra are remarkably similar to those of Cr2 in electron affinity and vibrational frequencies. The 488.0 nm photoelectron spectra and electron affinities of Nb n- (n = 1 - 9) are reported with discussion of observed vibrational structure. There are transitions to several electronic states of Nb2 in the reported spectra with overlapping vibrational progressions. The spectra of Nb3, Nb4 and Nb6 show partially resolved vibrational structure in the transitions to the lowest observed electronic state of each cluster. There is a single distinct active vibrational mode in the transition to the ground state of Nb8. Spin-orbit energies of Nb- are also reported. The 488.0 nm negative ion photoelectron spectra of Nb3H(D) are reported and compared to those of Nb3. There is a single vibrational mode active in the spectra of Nb3H(D) which is very similar to the most distinct mode active in the spectrum of Nb3. The 488.0 nm photoelectron spectra of the NbxCyH(D) y- (x = 1, 2, 3, y = 2, 4, 6) dehydrogenated products of the reactions of ethylene with niobium cluster anions are reported. Temperature studies of some of these species give evidence for the presence of multiple isomers of each molecule in the ion beam. The spectra of NbC6H(D) 6 are identical to those obtained from the reactions of benzene with niobium clusters and indicate that benzene is being formed from ethylene in the flow

  9. Spectroscopic structural studies of salicylic acid, salicylamide and aspirin

    Science.gov (United States)

    El-Shahawy, Anwar S.

    The electronic absorption spectra of the salicylic acid and the salicylamide molecules have been studied using SCF—CL calculations. The singlet and the triplet electronic transition energies have been calculated. The state functions of eight excited states for these molecules have been calculated in addition to the oscillator strengths, charge densities, ionization potentials and electron affinities. Our calculations lead to the presence of salicylic acid and salicylamide in the β-forms in which the carboxylic hydroxyl group or the amino group is directed toward the enolic hydroxyl group. The salicylic acid and the salicylamide molecules have the Cs point group symmetry, but the aspirin molecule has the C1 point group symmetry, in which the acetyl group does not lie in the plane of the salicylic acid molecule.

  10. Spectroscopic studies of Yb3+-doped rare earth orthosilicate crystals

    Science.gov (United States)

    Campos, S.; Denoyer, A.; Jandl, S.; Viana, B.; Vivien, D.; Loiseau, P.; Ferrand, B.

    2004-06-01

    Infrared transmission and Raman scattering have been used to study Raman active phonons and crystal-field excitations in Yb3+-doped yttrium, lutetium and scandium orthosilicate crystals (Y2SiO5 (YSO), Lu2SiO5 (LSO) and Sc2SiO5 (SSO)), which belong to the same C2h6 crystallographic space group. Energy levels of the Yb3+ ion 2F5/2 manifold are presented. In the three hosts, Yb3+ ions experience high crystal field strength, particularly in Yb:SSO. Satellites in the infrared transmission spectra have been detected for the first time in the Yb3+-doped rare earth orthosilicates. They could be attributed to perturbed Yb3+ sites of the lattices or to magnetically coupled Yb3+ pairs.

  11. In-beam spectroscopic studies of $^{44}$S nucleus

    CERN Document Server

    Caceres, L; Grévy, S; Sorlin, O; Dombradi, Zs; Bastin, B; Achouri, N L; Angélique, J C; Azaiez, F; Baiborodin, D; Borcea, R; Bourgeois, C; Buta, A; Bürger, A; Chapman, R; Dalouzy, J C; Dlouhy, Z; Drouard, A; Elekes, Z; Franchoo, S; Gaudefroy, L; Iacob, S; Laurent, B; Lazar, M; Liang, X; Liénard, E; Mrazek, J; Nalpas, L; Negoita, F; Nowacki, F; Orr, N A; Penionzhkevich, Y; Podolyak, Zs; Pougheon, F; Poves, A; Roussel-Chomaz, P; Saint-Laurent, M G; Stanoiu, M; Stefan, I

    2012-01-01

    The structure of the $^{44}$S nucleus has been studied at GANIL through the one proton knock-out reaction from a $^{45}$Cl secondary beam at 42 A$\\cdot$MeV. The $\\gamma$ rays following the de-excitation of $^{44}$S were detected in flight using the 70 BaF${_2}$ detectors of the Ch\\^{a}teau de Cristal array. An exhaustive $\\gamma\\gamma$-coincidence analysis allowed an unambiguous construction of the level scheme up to an excitation energy of 3301 keV. The existence of the spherical 2$^+_2$ state is confirmed and three new $\\gamma$-ray transitions connecting the prolate deformed 2$^+_1$ level were observed. Comparison of the experimental results to shell model calculations further supports a prolate and spherical shape coexistence with a large mixing of states built on the ground state band in $^{44}$S.

  12. Raman spectroscopic study of plasma-treated salmon DNA

    Energy Technology Data Exchange (ETDEWEB)

    Lee, Geon Joon; Kim, Yong Hee; Choi, Eun Ha [Plasma Bioscience Research Center, Kwangwoon University, Seoul 139-701 (Korea, Republic of); Kwon, Young-Wan [Department of Chemistry, Korea University, Seoul 136-701 (Korea, Republic of)

    2013-01-14

    In this research, we studied the effect of plasma treatment on the optical/structural properties of the deoxyribonucleic acid (DNA) extracted from salmon sperm. DNA-cetyltrimethylammonium (CTMA) films were obtained by complexation of DNA with CTMA. Circular dichroism (CD) and Raman spectra indicated that DNA retained its double helical structure in the solid film. The Raman spectra exhibited several vibration modes corresponding to the nuclear bases and the deoxyribose-phosphate backbones of the DNA, as well as the alkylchains of CTMA. Dielectric-barrier-discharge (DBD) plasma treatment induced structural modification and damage to the DNA, as observed by changes in the ultraviolet-visible absorption, CD, and Raman spectra. The optical emission spectra of the DBD plasma confirmed that DNA modification was induced by plasma ions such as reactive oxygen species and reactive nitrogen species.

  13. Spectroscopic study of low-temperature hydrogen absorption in palladium

    Energy Technology Data Exchange (ETDEWEB)

    Ienaga, K., E-mail: ienaga@issp.u-tokyo.ac.jp; Takata, H.; Onishi, Y.; Inagaki, Y.; Kawae, T. [Department of Applied Quantum Physics, Faculty of Engineering, Kyushu University, Motooka, Nishi-Ku, Fukuoka 819-0395 (Japan); Tsujii, H. [Department of Physics, Faculty of Education, Kanazawa University, Kakuma-machi, Kanazawa 920-1192 (Japan); Kimura, T. [Department of Physics, Kyushu University, Hakozaki, Higashi-Ku, Fukuoka 812-8581 (Japan)

    2015-01-12

    We report real-time detection of hydrogen (H) absorption in metallic palladium (Pd) nano-contacts immersed in liquid H{sub 2} using inelastic electron spectroscopy (IES). After introduction of liquid H{sub 2}, the spectra exhibit the time evolution from the pure Pd to the Pd hydride, indicating that H atoms are absorbed in Pd nano-contacts even at the temperature where the thermal process is not expected. The IES time and bias voltage dependences show that H absorption develops by applying bias voltage 30 ∼ 50 mV, which can be explained by quantum tunneling. The results represent that IES is a powerful method to study the kinetics of high density H on solid surface.

  14. Interaction of quercetin with ovalbumin: Spectroscopic and molecular modeling studies

    Energy Technology Data Exchange (ETDEWEB)

    Lu Yan, E-mail: yanlu2001@sohu.co [College of Chemistry and Environmental Science, Henan Normal University, Xinxiang, Henan 453007 (China); Wang Yunlai; Gao Shenghua; Wang Gongke; Yan Changling; Chen Dejun [College of Chemistry and Environmental Science, Henan Normal University, Xinxiang, Henan 453007 (China)

    2009-09-15

    The binding of quercetin (QCT) to ovalbumin (OVA) in aqueous solution was investigated by molecular spectroscopy and modeling at pH 7.4. The fluorescence, synchronous fluorescence and UV-absorption spectroscopies were employed to study the mode and the mechanism for this interaction. QCT binding is characterized by one high affinity binding site with the association constants of the order of 10{sup 5}. The distance between donor (OVA) and acceptor (QCT) was estimated according to Forster's theory of non-radiation energy transfer. Molecular docking showed that the QCT can bind to the active site of OVA. The binding dynamics was expounded by thermodynamic parameters, molecular modeling and accessible surface area calculation, which entails that hydrophobic interactions, hydrogen bonding and electrostatic forces stabilizes the interaction.

  15. Spectroscopic and quantum chemical calculation study on 2-ethoxythiazole molecule

    Science.gov (United States)

    Avcı, Davut; Dede, Bülent; Bahçeli, Semiha; Varkal, Döndü

    2017-06-01

    In this study, the 2-ethoxythiazole molecule (C5H7NSO) which is a member of the five-membered heterocyles with one nitrogen atom group has been investigated by using the experimental UV-vis (in three different solvents) and FT-IR spectral results as well as some magnetic properties. Furthermore, the calculated molecular geometric parameters, vibrational wavenumbers, HOMO-LUMO energies, 1H and 13C NMR chemical shift values and natural bond orbitals (NBO) of the title molecule have been calculated at the B3LYP and HSEH1PBE levels of theory with the 6-311++G(d,p) basis set. The spectral results obtained from the quantum chemical calculations are in good agreement with the experimental results.

  16. Moessbauer spectroscopic study of meteorites recovered on Antarctica

    Energy Technology Data Exchange (ETDEWEB)

    Endo, K. [Showa Coll. of Pharmaceutical Sci., Tokyo (Japan); Hirunuma, R. [Showa Coll. of Pharmaceutical Sci., Tokyo (Japan); Shinonaga, T. [Dept. of Chemistry, Tokyo Metropolitan Univ. (Japan); Ebihara, M. [Dept. of Chemistry, Tokyo Metropolitan Univ. (Japan); Nakahara, H. [Dept. of Chemistry, Tokyo Metropolitan Univ. (Japan)

    1994-11-01

    The chemical states of iron in sixteen Antarctic meteorites belonging to H-group chondrites were studied by means of Moessbauer spectroscopy. An Fe-Ni alloy, troilite, paramagnetic Fe(III), and two kinds of paramagnetic Fe(II) were observed in each meteorite. The Moessbauer parameters indicated that the Fe(II) components can be assigned to olivine and some pyroxenes. The relative area intensities of Fe(III) in the chondrites correlated positively with iodine content, which was determined by radiochemical neutron activation analysis, and those of two Fe(II)-species correlated negatively with the content. On the basis of the data on the halogen and the Moessbauer spectrocopy, the terrestrial contamination on Antarctic meteorites is discussed. (orig.)

  17. A spectroscopic study of interaction of cationic dyes with heparin

    Directory of Open Access Journals (Sweden)

    R. Nandini

    2010-01-01

    Full Text Available The interaction of two cationic dyes namely, acridine orange and pinacyanol chloride with an anionic polyelectrolyte, heparin, has been investigated by spectrophotometric method.The polymer induced metachromasy in the dyes resulting in the shift of the absorption maxima of the dyes towards shorter wavelengths. The stability of the complexes formed between acridine orange and heparin was found to be lesser than that formed between pinacyanol chloride and heparin. This fact was further confirmed by reversal studies using alcohols, urea and surfactants. The interaction of acridine orange with heparin has also been investigated fluorimetrically.The interaction parameters revealed that binding between acridine orange and heparin arises due to electrostatic interaction while that between pinacyanol chloride and heparin is found to involve both electrostatic and hydrophobic forces. The effect of the structure of the dye in inducing metachromasy has also been discussed.

  18. FTIR Spectroscopic Studies on Cross Linking of SU-8 Photoresist

    Science.gov (United States)

    Kalaiselvi, S. M. P.; Tan, T. L.; Rawat, R. S.; Lee, P.; Heussler, S. P.; Breese, M. B. H.

    2013-11-01

    The usage of chemically-amplified, negative tone SU-8 photoresist is numerous, spanning industrial, scientific and medical fields. Hence, in this study, some preliminary studies were conducted to understand the dosage and heat treatment requirements of the SU-8 photoresist essential for pattern generation using X-ray lithography. In this work, using Synchrotron as the X-ray source, SU-8 photoresist was characterized for X-ray lithography in terms of its process parameters such as X-ray exposure dose, post exposure bake (PEB) time and temperature for various photoresist thicknesses which is considered worthwhile in view of applications of SU-8 for the fabrication of very high aspect ratio micro structures. The process parameters were varied and the resultant cross linking of the molecular chains of the photoresist was accurately monitored using a Fourier Transform Infra-Red (FTIR) spectrometer and the results are discussed. The infrared absorption peak at 914 cm-1 in the spectrum of the SU-8 photoresist was found to be a useful indicator for the completion of cross linking in the SU-8 photoresist. Results show that the cross linking of the SU-8 photoresist is at a higher rate from 0 J/cm3 to 30 J/cm3 after which the peak almost saturates regardless of the PEB time. It is a good evidence for the validation of dosage requirement of SU-8 photoresist for effective completion of cross linking, which in turn is a requirement for efficient fabrication of micro and nano structures. An analogous behavior was also observed between the extent of cross linking and the PEB time and temperature. The rate of cross linking declines after a certain period of PEB time regardless of PEB temperature. The obtained results also show a definite relation between variation of the absorbance area of the peak at 914 cm-1 and the X-ray exposure dose.

  19. Raman spectroscopic study of ancient South African domestic clay pottery

    Science.gov (United States)

    Legodi, M. A.; de Waal, D.

    2007-01-01

    The technique of Raman spectroscopy was used to examine the composition of ancient African domestic clay pottery of South African origin. One sample from each of four archaeological sites including Rooiwal, Lydenburg, Makahane and Graskop was studied. Normal dispersive Raman spectroscopy was found to be the most effective analytical technique in this study. XRF, XRD and FT-IR spectroscopy were used as complementary techniques. All representative samples contained common features, which were characterised by kaolin (Al 2Si 2O 5(OH) 5), illite (KAl 4(Si 7AlO 20)(OH) 4), feldspar (K- and NaAlSi 3O 8), quartz (α-SiO 2), hematite (α-Fe 2O 3), montmorillonite (Mg 3(Si,Al) 4(OH) 2·4.5H 2O[Mg] 0.35), and calcium silicate (CaSiO 3). Gypsum (CaSO 4·2H 2O) and calcium carbonates (most likely calcite, CaCO 3) were detected by Raman spectroscopy in Lydenburg, Makahane and Graskop shards. Amorphous carbon (with accompanying phosphates) was observed in the Raman spectra of Lydenburg, Rooiwal and Makahane shards, while rutile (TiO 2) appeared only in Makahane shard. The Raman spectra of Lydenburg and Rooiwal shards further showed the presence of anhydrite (CaSO 4). The results showed that South African potters used a mixture of clays as raw materials. The firing temperature for most samples did not exceed 800 °C, which suggests the use of open fire. The reddish brown and grayish black colours were likely due to hematite and amorphous carbon, respectively.

  20. Spectroscopic study of excitations in pi-conjugated polymers

    Science.gov (United States)

    Yang, Cungeng

    This dissertation deals with spin-physics of photo excitations in pi-conjugated polymers. Optical and magneto-optical spectroscopies, including continuous wave and time-resolved photo-induced absorption, photoluminescence, electroluminescence, and their optically detected magnetic resonance, were used to study steady state and transient photogeneration, energy transfer, spin relaxation, and spin dependent recombination process in the time domain from tens of nanoseconds to tens of milliseconds in polymer materials including regio-random poly (3-hexyl-thiophene-2,5-diyl), regio-regular poly (3-hexyl-thiophene-2,5-diyl), poly (9,9-dioctyl-fluorenyl-2,7-diyl), poly (poly (2-methoxy-5-(2-ethylhexyloxy)-1,4-phenylene vinylene) of various morphologies, and transition metal complex poly (Pt-quinoxene). Our studies provided the tools to clarify the physical pictures regarding two types of long-lived photoexcitations, namely polarons (both germinate polaron-pairs, and unpaired polarons) and triplet excitons, which are the major excitations in these exotic semiconductors in electrical and optical related applications. From measurements of transient fluorescence and transient fluorescence detected magnetic resonance we show that photogenerated geminate polaron pairs live up to hundreds of microseconds following laser pulsed excitation. This conclusion is in agreement with the delayed formation of triplet excitons that we measured by transient photoinduced absorption. It also agrees with the weak spin-lattice relaxation rate in polymers that we measured using the optically detected magnetic resonance dynamic in thin films and organic light emitting devices. Randomly captured nongeminate polaron pairs were shown to be the major source of optically detected magnetic resonance signal at steady, state. We found that the dynamics and magnitude of the signal depend on the spin-relaxation rate, generation rate and decay rate of the geminate pairs and nongeminate pairs. Importantly we

  1. Luminescence and spectroscopic studies of halosulfate phosphors: a review.

    Science.gov (United States)

    Gedam, S C; Thakre, P S; Dhoble, S J

    2015-03-01

    This review discusses the photoluminescence (PL) characteristics of halosulfate phosphors developed by us. Halosulfate phosphors KCaSO4 Cl:X,Y (X = Eu or Ce; Y = Dy or Mn) and Na6 (SO4 )2 FCl (doped with Dy, Ce or Eu) were prepared using a solid-state diffusion method. The mechanism of energy transfer from Eu(2+) →Dy(3+) , Ce(3+) →Dy(3+) and Ce(3+) →Mn(2+) has also been studied. Dy(3+) emission in the host at 475 and 570 nm is observed due to (4) F9/2 →(6) H15/2 and (4) F9/2 →(6) H13/2 transition, whereas the PL emission spectra of Na6 (SO4 )2 FCl:Ce phosphor shows Ce(3+) emission at 322 nm due to 5d→4f transition of the Ce(3+) ion. The main property of KCaSO4 Cl is its very high sensitivity, particularly when doped by Dy, Mn or Pb activators. This review also discusses the PL characteristics of some new phosphors such as LiMgSO4 F, Na6 Pb4 (SO4 )6 Cl2 , Na21 Mg(SO4 )10 Cl3 and Na15 (SO4 )5 F4 Cl.

  2. Spectroscopic study of heavy metals sorption on clinoptilolite

    Science.gov (United States)

    Mozgawa, W.; Bajda, T.

    Sorption of heavy metal cations (Pb(II), Cr(III), Cd(II), Ni(II)) from aqueous solutions on natural Na-clinoptilolite was studied using atomic absorption spectrometry (AAS) and FT-IR spectroscopy. It was found that the sorption capacity of clinoptilolite decreases in the following order: Pb(II) (22,600 mg/kg), Cr(III) (21,200 mg/kg), Cd(II) (10,400 mg/kg) and Ni(II) (6,200 mg/kg). In the FT-IR spectra of the samples, in the region of pseudolattice vibrations (500 800 cm-1), systematic changes connected with the type of cation and its concentration in the initial solution were observed. The proportions of ion exchange and chemisorption in the whole process of sorption were also estimated. It was found that the amount of cations sorbed on clinoptilolite depended on the concentrations and pH of the solutions used as well as on the contact time of zeolite-solution system. After 120 min of the reaction, despite the metal type, 90 100% of the total amount of cations were immobilized.

  3. Spectroscopic studies on the antioxidant activity of ellagic acid

    Science.gov (United States)

    Kilic, Ismail; Yeşiloğlu, Yeşim; Bayrak, Yüksel

    2014-09-01

    Ellagic acid (EA, C14H6O8) is a natural dietary polyphenol whose benefits in a variety of diseases shown in epidemiological and experimental studies involve anti-inflammation, anti-proliferation, anti-angiogenesis, anticarcinogenesis and anti-oxidation properties. In vitro radical scavenging and antioxidant capacity of EA were clarified using different analytical methodologies such as total antioxidant activity determination by ferric thiocyanate, hydrogen peroxide scavenging, 1,1-diphenyl-2-picryl-hydrazyl free radical (DPPH) scavenging, 2,2‧-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) (ABTS) radical scavenging activity and superoxide anion radical scavenging, ferrous ions (Fe2+) chelating activity and ferric ions (Fe3+) reducing ability. EA inhibited 71.2% lipid peroxidation of a linoleic acid emulsion at 45 μg/mL concentration. On the other hand, butylated hydroxytoluene (BHT), butylated hydroxyanisole (BHA), α-tocopherol and ascorbic acid displayed 69.8%, 66.8%, 64.5% and 59.7% inhibition on the peroxidation of linoleic acid emulsion at the same concentration, respectively. In addition, EA had an effective DPPH• scavenging, ABTSrad + scavenging, superoxide anion radical scavenging, hydrogen peroxide scavenging, ferric ions (Fe3+) reducing power and ferrous ions (Fe2+) chelating activities. Also, those various antioxidant activities were compared to BHA, BHT, α-tocopherol and ascorbic acid as references antioxidant compounds. These results suggested that EA can be used in the pharmacological, food industry and medicine because of these properties.

  4. Vibrational spectroscopic and computational studies on diisopropylammonium bromide

    Science.gov (United States)

    Sahoo, Shradhanjali; Ravindran, T. R.; Chandra, Sharat; Sarguna, R. M.; Das, B. K.; Sairam, T. N.; Sivasubramanian, V.; Thirmal, C.; Murugavel, P.

    2017-09-01

    Diisopropylammonium bromide (DIPAB) can be crystallized either in an orthorhombic (P212121) or in a monoclinic (P21) structure at room temperature depending on synthesis conditions. The non-polar orthorhombic structure exhibits a subtle, irreversible transformation into the ferroelectric monoclinic-II (m-II) phase above 421 K. At a slightly higher temperature of 426 K this m-II (P21) phase reversibly transforms into a disordered, paraelectric monoclinic-I (P21/m) structure. We synthesized DIPAB in the orthorhombic structure, heated it to obtain the m-II phase and carried out a systematic study of their Raman and IR spectra. We obtained the phonon irreducible representations from factor group analysis of the orthorhombic and m-II structures based on the reported structural information. DIPAB is an organic molecular crystal, and the vibrational spectra in the intramolecular region (200-3500 cm- 1) of the two different phases are identical to each other, indicating weak inter-molecular interactions in both crystalline structures. In the low wavenumber region (10-150 cm- 1) the Raman spectra of the two phases are different due to their sensitivity to molecular environment. We also carried out first principles calculations using Gaussian 09 and CASTEP codes to analyze the vibrational frequencies. Mode assignments were facilitated by isolated molecule calculations that are also in good agreement with intramolecular vibrations, whereas CASTEP (solid state) results could explain the external modes.

  5. Spectroscopic Study of Elements in Various Therapeutic Plants and Soil

    Directory of Open Access Journals (Sweden)

    Ali Rehman

    2014-11-01

    Full Text Available Objective: The study was designed with the aim to find out the concentrations of essential and non essential heavy metals such as Nickel, Copper, Iron, Zinc, Chromium, Cadmium and Lead in selected therapeutic plant samples and soil. Methods: Plant samples like Malva parviflora, Polygonum aviculare, Anagallis arvensis, Solanum nigrum, Coronopus didymus, Aerva tomentosa, Alternanthera pungens and Cenchrus ciliaris were collected from District Karak, Khyber Pakhtunkhwa, Pakistan. Dry method was adapted to digest the plant material and then heavy metals were investigated by using Flame Atomic Absorption Spectrophotometer. Results: Results showed that highest concentration of zinc was found in Polygonum aviculare 80.13 mg/kg followed by Anagallis arvensis 66.14 mg/kg. Similarly maximum amount of iron was recorded in Anagallis arvensis, 75.35 mg/kg followed by Cenchrus ciliaris 53.10 mg/kg. The copper concentration was found beyond the permissible limit in all therapeutic plants. Conclusion: The metals content in soil was higher as compared to the plant samples. The concentration of metals in each plant was also significantly different which may be due to the metals uptake rate of plants from the soil or metabolism of the plant.

  6. High Resolution Spectroscopic Study of $^{10}_{\\Lambda}$Be

    CERN Document Server

    Gogami, T; Kawama, D; Achenbach, P; Ahmidouch, A; Albayrak, I; Androic, D; Asaturyan, A; Asaturyan, R; Ates, O; Baturin, P; Badui, R; Boeglin, W; Bono, J; Brash, E; Carter, P; Chiba, A; Christy, E; Danagoulian, S; De Leo, R; Doi, D; Elaasar, M; Ent, R; Fujii, Y; Fujita, M; Furic, M; Gabrielyan, M; Gan, L; Garibaldi, F; Gaskell, D; Gasparian, A; Han, Y; Hashimoto, O; Horn, T; Hu, B; Hungerford, Ed V; Jones, M; Kanda, H; Kaneta, M; Kato, S; Kawai, M; Khanal, H; Kohl, M; Liyanage, A; Luo, W; Maeda, K; Margaryan, A; Markowitz, P; Maruta, T; Matsumura, A; Maxwell, V; Mkrtchyan, A; Mkrtchyan, H; Nagao, S; Nakamura, S N; Narayan, A; Neville, C; Niculescu, G; Niculescu, M I; Nunez, A; Nuruzzaman,; Okayasu, Y; Petkovic, T; Pochodzalla, J; Qiu, X; Reinhold, J; Rodriguez, V M; Samanta, C; Sawatzky, B; Seva, T; Shichijo, A; Tadevosyan, V; Tang, L; Taniya, N; Tsukada, K; Veilleux, M; Vulcan, W; Wesselmann, F R; Wood, S A; Yamamoto, T; Ya, L; Ye, Z; Yokota, K; Yuan, L; Zhamkochyan, S; Zhu, L

    2015-01-01

    A spectroscopy of a $^{10}_{\\Lambda}$Be hypernucleus was carried out at JLab Hall C using the $(e,e^{\\prime}K^{+})$ reaction. A new magnetic spectrometer system (SPL+HES+HKS), specifically designed for high resolution hypernuclear spectroscopy, was used to obtain an energy spectrum with a resolution of 0.78 MeV (FWHM). The well-calibrated spectrometer system of the present experiment using the $p(e,e^{\\prime}K^{+})\\Lambda,\\Sigma^{0}$ reactions allowed us to determine the energy levels, and the binding energy of the ground state peak (mixture of 1$^{-}$ and 2$^{-}$ states) was obtained to be B$_{\\Lambda}$=8.55$\\pm$0.07(stat.)$\\pm$0.11(sys.) MeV. The result indicates that the ground state energy is shallower than that of an emulsion study by about 0.5 MeV which provides valuable experimental information on Charge Symmetry Breaking (CSB) effect in the $\\Lambda N$ interaction.

  7. IR absorption spectroscopic study of mixed cobalt substituted lithium ferrites

    Science.gov (United States)

    Sawant, V. S.; Bagade, A. A.; Mohite, S. V.; Rajpure, K. Y.

    2014-10-01

    The IR spectra of Li0.5-(x/2)CoxFe2.5-(x/2)O4 ferrite samples (0≤x≤0.6) prepared by solution combustion method have been reported. The influence of Co substitution is verified. XRD studies confirm the spinel phase formation of ferrites. Lattice constant varies linearly from 8.31 Å (x=0) to 8.35 Å (x=0.6) with composition. Evidence of two absorption bands in the IR spectra (below 800 cm-1) reveals the characteristic feature of spinel ferrite. The IR spectra featured additional three absorption bands around 550, 670 and 705 cm-1 for the samples x=0.1 and x=0.6. Absence of bands splitting specifies that Fe ions do not exist in excess form. It is found that high frequency band (ν1), due to tetrahedral (A) group, lies at around 600 cm-1 and low frequency band (ν2), due to octahedral (B) group, around 450 cm-1. The positions of bands are found to be composition dependent. The IR bands due to tetrahedral complexes shift slightly towards high frequency side with composition upto x=0.4 where as that due to octahedral complexes shift towards lower frequency side with x. Based on the data of absorption bands, force constants (kt, ko) and bond lengths (RA, RB) were estimated. Compositional dependence of force constants is explained on the basis of cation-oxygen bond distances of respective sites and cation distribution.

  8. Studies on selected polymeric materials using the photoacoustic spectroscopic technique

    Institute of Scientific and Technical Information of China (English)

    Hukum Singh

    2011-01-01

    Polymethylmethacrylate-graft-polybisphenol-A-carbonate (PMMA-G-PC) with 50% grafting is synthesized. The acid (0.18 M, 100 ml) in air at (45±12) ℃ for 3.0 h. Condensation of (PMMA-G-PC) with N-[p-(carboxyl phenyl amino acetic acid)] hydrazide (PCPH) affords polybisphenol-A-carbonate-graft-polymethylmethacrylate hydrazide (PCGH).The photoacoustic (PA) spectra of (PCGH) are recorded in a wavelength range from 200 nm to 800 nm at a modulation frequency of 22 Hz, and compared with those of pure polybisphenol-A-carbonate (PC), (PMMA-G-PC) and (PCPH).In the present work, a non-destructive and non-contact analytical method, namely the photoacoustic technique, is successfully implemented for optical and thermal characterization of selected polymeric materials. The indigenous PA spectrometer used in the present study consists of a 300-W xenon arc lamp, a lock-in amplifier, a chopper, a (1/8)-m monochromator controlled by computer and a home-made PA cell.

  9. HPLC assisted Raman spectroscopic studies on bladder cancer

    Science.gov (United States)

    Zha, W. L.; Cheng, Y.; Yu, W.; Zhang, X. B.; Shen, A. G.; Hu, J. M.

    2015-04-01

    We applied confocal Raman spectroscopy to investigate 12 normal bladder tissues and 30 tumor tissues, and then depicted the spectral differences between the normal and the tumor tissues and the potential canceration mechanism with the aid of the high-performance liquid chromatographic (HPLC) technique. Normal tissues were demonstrated to contain higher tryptophan, cholesterol and lipid content, while bladder tumor tissues were rich in nucleic acids, collagen and carotenoids. In particular, β-carotene, one of the major types of carotenoids, was found through HPLC analysis of the extract of bladder tissues. The statistical software SPSS was applied to classify the spectra of the two types of tissues according to their differences. The sensitivity and specificity of 96.7 and 66.7% were obtained, respectively. In addition, different layers of the bladder wall including mucosa (lumps), muscle and adipose bladder tissue were analyzed by Raman mapping technique in response to previous Raman studies of bladder tissues. All of these will play an important role as a directive tool for the future diagnosis of bladder cancer in vivo.

  10. A theoretical and spectroscopic study of conformational structures of piroxicam

    Science.gov (United States)

    Souza, Kely Ferreira de; Martins, José A.; Pessine, Francisco B. T.; Custodio, Rogério

    2010-02-01

    Piroxicam (PRX) has been widely studied in an attempt to elucidate the causes and mechanisms of its side effects, mainly the photo-toxicity. In this paper fluorescence spectra in non-protic solvents and different polarities were carried out along with theoretical calculations. Preliminary potential surfaces of the keto and enol forms were obtained at AM1 level of theory providing the most stable conformers, which had their structure re-optimized through the B3LYP/CEP-31G(d,p) method. From the optimized structures, the electronic spectra were calculated using the TD-DFT method in vacuum and including the solvent effect through the PCM method and a single water molecule near PRX. A new potential surface was constructed to the enol tautomer at DFT level and the most stable conformers were submitted to the QST2 calculations. The experimental data showed that in apolar media, the solution fluorescence is raised. Based on conformational analysis for the two tautomers, keto and enol, the results indicated that the PRX-enol is the main tautomer related to the drug fluorescence, which is reinforced by the spectra results, as well as the interconvertion barrier obtained from the QST2 calculations. The results suggest that the PRX one of the enol conformers presents great possibility of involvement in the photo-toxicity mechanisms.

  11. Effects of dust absorption on spectroscopic studies of turbulence

    Science.gov (United States)

    Kandel, D.; Lazarian, A.; Pogosyan, D.

    2017-09-01

    We study the effect of dust absorption on the recovery velocity and density spectra as well as on the anisotropies of magnetohydrodynamic turbulence using the velocity channel analysis (VCA), velocity coordinate spectrum (VCS) and velocity centroids. The dust limits volume up to an optical depth of unity. We show that in the case of the emissivity proportional to the density of emitters, the effects of random density get suppressed for strong dust absorption intensity variations arise from the velocity fluctuations only. However, for the emissivity proportional to squared density, both density and velocity fluctuations affect the observed intensities. We predict a new asymptotic regime for the spectrum of fluctuations for large scales exceeding the physical depths to unit optical depth. The spectrum gets shallower by unity in this regime. In addition, the dust absorption removes the degeneracy resulted in the universal K-3 spectrum of intensity fluctuations of self-absorbing medium reported by Lazarian & Pogosyan. We show that the predicted result is consistent with the available H ii region emission data. We find that for sub-Alfvénic and trans-Alfvénic turbulence one can get the information about both the magnetic field direction and the fundamental Alfvén, fast and slow modes that constitute MHD turbulence.

  12. A Spectroscopic Study of the Blue Component of Albireo

    Science.gov (United States)

    Whight, Kenneth R.

    2013-05-01

    This paper describes an investigation into what can be learned about the physical properties of the blue component of the Albireo double star system from both low (150 lines/mm) and high (2400 lines/mm) resolution spectra, based on the simple model that the star is a rotating uniformly emitting oblate spheroid with a photosphere that is a single layer in thermal equilibrium. The blue component of Albireo is an interesting target in that it exhibits emission at both Halpha and Hbeta wavelengths; this emission is believed to originate from an equatorial decretion disk spun off from the star. The aim of this work was to split the observed high resolution spectra into an absorption component, from the star, and an emission component, from the disk. To achieve this aim the continuum spectrum was modeled as a "black body" to obtain an effective temperature and the Hgamma absorption line was studied to obtain values for the star's model parameters. These results were then used to predict the expected absorption at Halpha and Hbeta wavelengths. Measured Halpha and Hbeta lines were then divided by their expected absorption lines to reveal the pure disk emission for further analysis.

  13. A spectroscopic study of the open cluster NGC 6250

    Science.gov (United States)

    Martin, A. J.; Stift, M. J.; Fossati, L.; Bagnulo, S.; Scalia, C.; Leone, F.; Smalley, B.

    2017-04-01

    We present the chemical abundance analysis of 19 upper main-sequence stars of the young open cluster NGC 6250 (log t ∼ 7.42 yr). This work is part of a project aimed at setting observational constraints on the theory of atomic diffusion in stellar photospheres, by means of a systematic study of the abundances of the chemical elements of early F-, A- and late B-type stars of well-determined age. Our data set consists of low-, medium- and high-resolution spectra obtained with the Fibre Large Array Multi Element Spectrograph (FLAMES) instrument of the ESO Very Large Telescope (VLT). To perform our analysis, we have developed a new suite of software tools for the chemical abundance analysis of stellar photospheres in local thermodynamical equilibrium. Together with the chemical composition of the stellar photospheres, we have provided new estimates of the cluster mean radial velocity, proper motion, refined the cluster membership, and we have given the stellar parameters including masses and fractional age. We find no evidence of statistically significant correlation between any of the parameters, including abundance and cluster age, except perhaps for an increase in Ba abundance with cluster age. We have proven that our new software tool may be successfully used for the chemical abundance analysis of large data sets of stellar spectra.

  14. A spectroscopic study of IRAS F10214+4724

    CERN Document Server

    Serjeant, S; Lacy, M; McMahon, R G; Lawrence, A; Rowan-Robinson, M; Mountain, M; Serjeant, Stephen; Rawlings, Steve; Lacy, Mark; Mahon, Richard G. Mc; Lawrence, Andy; Rowan-Robinson, Michael; Mountain, Matt

    1998-01-01

    The z=2.286 IRAS galaxy F10214+4724 remains one of the most luminous galaxies in the Universe, despite its gravitational lens magnification. We present optical and near-infrared spectra of F10214+4724, with clear evidence for three distinct components: lines of width ~1000 km/s from a Seyfert-II nucleus; <~200 km/s lines which are likely to be associated with star formation; and a broad ~4000 km/s CIII] 1909ang emission line which is blue-shifted by ~1000 km/s with respect to the Seyfert-II lines. Our study of the Seyfert-II component leads to several new results, including: (i) From the double-peaked structure in the Ly alpha line, and the lack of Ly beta, we argue that the Ly alpha photons have emerged through a neutral column of N_H ~ 2.5 x 10^{25}/m^2, possibly located within the AGN narrow-line region as argued in several high redshift radiogalaxies. (ii) The resonant O VI 1032,1036ang doublet (previously identified as Ly beta) is in an optically thick (1:1) ratio. At face value this implies an an ext...

  15. Spectroscopic study of neodymium doped lead-bismuth-borate glasses

    Science.gov (United States)

    Pasha, Altaf; Dayani, P.; Negalur, Mahesh; Swamy, Manjunatha; Abhiram, J.; Rajaramakrishna, R.

    2016-05-01

    This paper reports on different physical and optical properties of rare earth doped heavy metal oxide glasses. The glass composition of 10Bi2O3-30PbO-60B2O3-xNd2O3 where x = 0, 0.1, 0.2, 0.5 and 1 (in mol %) has been synthesized using melt-quenching technique. Refractive index measurements for these glasses were done and physical parameters were studied. Structural properties of these glasses were analysed through infrared spectra that was recorded between 1600cm-1 and 300cm-1 in transmission mode. The optical absorption spectra were recorded in the wavelength range from 300 to 700 nm. The transitions originated from ground state energy 4I9/2. The energy level analysis has been carried out by considering absorption spectral bands. The results thus obtained are comparable with reports on similar glasses, indicating that the prepared glasses may have potential laser applications.

  16. Synthesis, spectroscopic, thermogravimetric and antimicrobial studies of mixed ligands complexes

    Science.gov (United States)

    Mahmoud, Walaa H.; Mahmoud, Nessma F.; Mohamed, Gehad G.; El-Sonbati, Adel Z.; El-Bindary, Ashraf A.

    2015-09-01

    An interesting series of mixed ligand complexes have been synthesized by the reaction of metal chloride with guaifenesin (GFS) in the presence of 2-aminoacetic acid (HGly) (1:1:1 molar ratio). The elemental analysis, magnetic moments, molar conductance, spectral (UV-Vis, IR, 1H NMR and ESR) and thermal studies were used to characterize the isolated complexes. The molecular structure of GFS is optimized theoretically and the quantum chemical parameters are calculated. The IR showed that the ligand (GFS) acts as monobasic tridentate through the hydroxyl, phenoxy etheric and methoxy oxygen atoms and co-ligand (HGly) as monobasic bidentate through the deprotonated carboxylate oxygen atom and nitrogen atom of amino group. The molar conductivities showed that all the complexes are non-electrolytes except Cr(III) complex is electrolyte. Electronic and magnetic data proposed the octahedral structure for all complexes under investigation. ESR spectrum for Cu(II) revealed data which confirm the proposed structure. Antibacterial screening of the compounds were carried out in vitro on gram positive (Bacillus subtilis and Staphylococcus aureus), gram negative (Escherichia coli and Neisseria gonorrhoeae) bacteria and for in vitro antifungal activity against Candida albicans organism. However, some complexes showed more chemotherapeutic efficiency than the parent GFS drug. The complexes were also screened for their in vitro anticancer activity against the breast cell line (MFC7) and the results obtained showed that they exhibit a considerable anticancer activity.

  17. Gemini Planet Imager Observational Calibrations VI: Photometric and Spectroscopic Calibration for the Integral Field Spectrograph

    CERN Document Server

    Maire, Jérôme; De Rosa, Robert J; Perrin, Marshall D; Rajan, Abhijith; Savransky, Dmitry; Wang, Jason J; Ruffio, Jean-Baptiste; Wolff, Schuyler G; Chilcote, Jeffrey K; Doyon, René; Graham, James R; Greenbaum, Alexandra Z; Konopacky, Quinn M; Larkin, James E; Macintosh, Bruce A; Marois, Christian; Millar-Blanchaer, Max; Patience, Jennifer; Pueyo, Laurent A; Sivaramakrishnan, Anand; Thomas, Sandrine J; Weiss, Jason L

    2014-01-01

    The Gemini Planet Imager (GPI) is a new facility instrument for the Gemini Observatory designed to provide direct detection and characterization of planets and debris disks around stars in the solar neighborhood. In addition to its extreme adaptive optics and corona graphic systems which give access to high angular resolution and high-contrast imaging capabilities, GPI contains an integral field spectrograph providing low resolution spectroscopy across five bands between 0.95 and 2.5 $\\mu$m. This paper describes the sequence of processing steps required for the spectro-photometric calibration of GPI science data, and the necessary calibration files. Based on calibration observations of the white dwarf HD 8049B we estimate that the systematic error in spectra extracted from GPI observations is less than 5%. The flux ratio of the occulted star and fiducial satellite spots within coronagraphic GPI observations, required to estimate the magnitude difference between a target and any resolved companions, was measur...

  18. Solvated crystalline forms of nevirapine: thermoanalytical and spectroscopic studies.

    Science.gov (United States)

    Chadha, Renu; Arora, Poonam; Saini, Anupam; Jain, Dharamvir Singh

    2010-09-01

    The study is aimed at exploring the utility of thermoanalytical methods in the solid-state characterization of various crystalline forms of nevirapine. The different forms obtained by recrystallization of nevirapine from various solvents were identified using differential scanning calorimetry and thermogravimetric analysis (TGA). The appearance of desolvation peak accompanied by weight loss in TGA indicated the formation of solvates: hemi-ethanolate (Form I), hemi-acetonitrilate (Form II), hemi-chloroformate (Form III), hemi-THF solvate (Form IV), mixed hemi-ethanolate hemi-hydrate (Form V), and hemi-toluenate (Form VI). The higher desolvation temperatures of all the solvates except toluenate than their respective boiling point indicate tighter binding of solvent. Emphasis has been laid on the determination of heat capacity and heat of solution utilizing microreaction calorimeter to further distinguish the various forms. The enthalpy of solution (ΔH(sol)), an indirect measure of the lattice energy of a solid, was well correlated with the crystallinity of all the solid forms obtained. The magnitude of ΔH(sol) was found to be -14.14 kJ/mol for Form I and -2.83 kJ/mol for Form V in phosphate buffer of pH 2, exhibiting maximum ease of molecular release from the lattice in Form I. The heat capacity for solvation (ΔC(p)) was found to be positive, providing information about the state of solvent molecules in the host lattice. The solubility and dissolution rate of the forms were also found to be in agreement with their enthalpy of solution. Form (I), being the most exothermic, was found to be the most soluble of all the forms.

  19. IR absorption spectroscopic study of mixed cobalt substituted lithium ferrites

    Energy Technology Data Exchange (ETDEWEB)

    Sawant, V.S.; Bagade, A.A.; Mohite, S.V.; Rajpure, K.Y., E-mail: rajpure@yahoo.com

    2014-10-15

    The IR spectra of Li{sub 0.5−(x/2)}Co{sub x}Fe{sub 2.5−(x/2)}O{sub 4} ferrite samples (0≤x≤0.6) prepared by solution combustion method have been reported. The influence of Co substitution is verified. XRD studies confirm the spinel phase formation of ferrites. Lattice constant varies linearly from 8.31 Å (x=0) to 8.35 Å (x=0.6) with composition. Evidence of two absorption bands in the IR spectra (below 800 cm{sup −1}) reveals the characteristic feature of spinel ferrite. The IR spectra featured additional three absorption bands around 550, 670 and 705 cm{sup −1} for the samples x=0.1 and x=0.6. Absence of bands splitting specifies that Fe ions do not exist in excess form. It is found that high frequency band (ν{sub 1}), due to tetrahedral (A) group, lies at around 600 cm{sup −1} and low frequency band (ν{sub 2}), due to octahedral (B) group, around 450 cm{sup −1}. The positions of bands are found to be composition dependent. The IR bands due to tetrahedral complexes shift slightly towards high frequency side with composition upto x=0.4 where as that due to octahedral complexes shift towards lower frequency side with x. Based on the data of absorption bands, force constants (k{sub t}, k{sub o}) and bond lengths (R{sub A}, R{sub B}) were estimated. Compositional dependence of force constants is explained on the basis of cation–oxygen bond distances of respective sites and cation distribution.

  20. Synthesis, structural, spectroscopic and biological studies of Schiff base complexes

    Science.gov (United States)

    Diab, M. A.; El-Sonbati, A. Z.; Shoair, A. F.; Eldesoky, A. M.; El-Far, N. M.

    2017-08-01

    Schiff base ligand 4-((pyridin-2- yl)methyleneamino)-1,2-dihydro-2,3-dimethyl-1-phenylpyrazol-5-one (PDMP) and its complexes were prepared and characterized on the basis of elemental analysis, IR, mass spectra and thermogravimetric analysis. All results confirm that the complexes have 1:1 (M: PMDP) stoichiometric formula [M(PMDP)Cl2H2O ] (M = Cu(II), Co(II), Ni(II) and Mn(II)), [Cd(PMDP)Cl2] and the ligand behaves as a bi/tridentate forming five-membered chelating ring towards the metal ions, bonding through azomethine nitrogen/exocyclic carbonyl oxygen, azomethine pyridine nitrogen and exocyclic carbonyl oxygen. The shift in the band positions of the groups involved in coordination has been utilized to estimate the metal-nitrogen and/or oxygen bond lengths. The complexes of Co(II), Ni(II) and Cu(II) are paramagnetic and the magnetic as well as spectral data suggest octahedral geometry, whereas the Cd(II) complex is tetrahedral. The XRD studies show that both the ligand and its metal complexes (1 and 3) show polycrystalline with crystal structure. Molecular docking was used to predict the binding between PMDP ligand and the receptors. The corrosion inhibition of mild steel in 2 M HCl solution by PDMP was explored utilizing potentiodynamic polarization, electrochemical impedance spectroscopy (EIS) and (EFM) electrochemical frequency modulation method. Potentiodynamic polarization demonstrated that PDMP compound is mixed-type inhibitor. EIS spectra exhibit one capacitive loop and confirm the protective ability. The percentage of inhibition efficiency was found to increase with increasing the inhibitor concentration.

  1. Optical Emission Spectroscopic Studies of ICP Ar Plasma

    Institute of Scientific and Technical Information of China (English)

    QI Xuelian; REN Chunsheng; ZHANG Jian; MA Tengcai

    2007-01-01

    The ion line of 434.8 nm and atom line of 419.8 nm of Ar plasma produced by an inductively coupled plasma (ICP) were measured by optical emission spectroscopy and the influences from the working gas pressure, radio-frequency (RF) power and different positions in the discharge chamber on the line intensities were investigated in this study. It was found that the intensity of Ar atom line increased firstly and then saturated with the increase of the pressure. The line intensity of Ar+, on the other hand, reached a maximum value and then decreased along with the pressure. The intensity of the line in an RF discharge also demonstrated a jumping mode and a hysteresis phenomenon with the RF power. When the RF power increased to 400 W, the discharge jumped from the E-mode to the H-mode where the line intensity of Ar atom demonstrated a sudden increase, while the intensity of Ar+ ion only changed slightly. If the RF power decreased from a high value, e.g., 1000 W, the discharge would jump from the H-mode back to the E-mode at a power of 300 W. At this time the intensities of Ar and Ar+ lines would also decrease sharply. It was also noticed in this paper that the intensity of the ion line depended on the detective location in the chamber, namely at the bottom of the chamber the line was more intense than that in the middle of the chamber, but less intense than at the top, which is considered to be related to the capacitance coupling ability of the ICP plasma in different discharge areas.

  2. Moessbauer spectroscopic study on inorganic compounds. Pt. 2

    Energy Technology Data Exchange (ETDEWEB)

    Takahashi, Masashi; Kitazawa, Takafumi; Nanba, Hiroshi; Yoshinaga, Tomohiro; Nakajima, Norio; Sumisawa, Yasuhiro; Takeda, Masuo [Toho Univ., Funabashi, Chiba (Japan). Faculty of Science; Sawahata, Hiroyuki; Ito, Yasuo

    1998-01-01

    {sup 166}Er and {sup 127}I Moessbauer spectra were observed. {sup 166}Er Moessbauer spectrum of Er metal and 9 compounds were measured by {sup 166}Ho/Y{sub 0.6}Ho{sub 0.4}H{sub 2} source at 12K and the parameters such as e{sup 2}qQ(mm s{sup -1}), Heff(T) and {tau}(ns) were determined. The relaxation time of ErCl{sub 3}{center_dot}6H{sub 2}O was 0.7ns, long, but that of ErCl{sub 3} was 10 ps, short time. {sup 127}I Moessbauer spectrum of PhI(O{sub 2}CR){sub 2} (R=CH{sub 3}, CHF{sub 2}, CH{sub 2}Cl, CHCl{sub 2}, CCl{sub 3}, CH{sub 2}Br, CHBr{sub 2} and CBr{sub 3}) were observed and compared with that of R`{sub 3}Sb(O{sub 2}CR){sub 2} was similar to that of PhI(O{sub 2}CR){sub 2}. The correlation coefficient between e{sup 2}qQ({sup 127}I) and Mulliken population of carboxylic hydrogen atom of R{sub 2}CO{sub 2}H was -0.87. The relation between the hypervalent bond of O-I-O and that of O-Sb-0 was shown by the equation: e{sup 2}qQ({sup 121}Sb)/mm s{sup -1} = -47.2 + 1.32 e{sup 2}qQ({sup 127}I)/mm s{sup -1}. Hypervalent iodine complex such as (PhI(py){sub 2}){sup 2+} salt and E-Sb-I (E=O, I, N and C) were studied, too. (S.Y.)

  3. Spectroscopic studies of molybdenum complexes as models for nitrogenase

    Energy Technology Data Exchange (ETDEWEB)

    Walker, T.P.

    1981-05-01

    Because biological nitrogen fixation requires Mo, there is an interest in inorganic Mo complexes which mimic the reactions of nitrogen-fixing enzymes. Two such complexes are the dimer Mo/sub 2/O/sub 4/ (cysteine)/sub 2//sup 2 -/ and trans-Mo(N/sub 2/)/sub 2/(dppe)/sub 2/ (dppe = 1,2-bis(diphenylphosphino)ethane). The H/sup 1/ and C/sup 13/ NMR of solutions of Mo/sub 2/O/sub 4/(cys)/sub 2//sup 2 -/ are described. It is shown that in aqueous solution the cysteine ligands assume at least three distinct configurations. A step-wise dissociation of the cysteine ligand is proposed to explain the data. The Extended X-ray Absorption Fine Structure (EXAFS) of trans-Mo(N/sub 2/)/sub 2/(dppe)/sub 2/ is described and compared to the EXAFS of MoH/sub 4/(dppe)/sub 2/. The spectra are fitted to amplitude and phase parameters developed at Bell Laboratories. On the basis of this analysis, one can determine (1) that the dinitrogen complex contains nitrogen and the hydride complex does not and (2) the correct Mo-N distance. This is significant because the Mo inn both complexes is coordinated by four P atoms which dominate the EXAFS. A similar sort of interference is present in nitrogenase due to S coordination of the Mo in the enzyme. This model experiment indicates that, given adequate signal to noise ratios, the presence or absence of dinitrogen coordination to Mo in the enzyme may be determined by EXAFS using existing data analysis techniques. A new reaction between Mo/sub 2/O/sub 4/(cys)/sub 2//sup 2 -/ and acetylene is described to the extent it is presently understood. A strong EPR signal is observed, suggesting the production of stable Mo(V) monomers. EXAFS studies support this suggestion. The Mo K-edge is described. The edge data suggests Mo(VI) is also produced in the reaction. Ultraviolet spectra suggest that cysteine is released in the course of the reaction.

  4. Spectroscopic studies of Synechococcus sp PCC 7002 phycobilisome core mutants

    Energy Technology Data Exchange (ETDEWEB)

    Gindt, Y.M.

    1993-04-01

    The role of the L[sub cm] (I), [beta][sup 18] (II), and [alpha][sup AP-B] (III) chromoproteins in the phycobilisome (PBS) core was investigated using genetically engineered strains of Synechococcus missing different polypeptides. Intact cells, isolated PBS, and subcore preparations for each mutant were studied to determine the effect of that mutation on energy transfer within the PBS core and to the reaction centers. Three mutants lacked the II and/or III polypeptides, while the I chromophore was altered in others. A lower energy absorbing chromophore, A[sub max] = 695 nm, was substituted for the I chromophore. The deletion of the II and III subunits had no discernible effect on energy transfer from the PBS to PSII. In cells and isolated PBS, the altered I chromophore acts to quench the PBS complex and to redirect the energy which would be transferred to PSII. In the PBS and subcore preparations, deletion of the III subunit did not alter energy transfer within the core. The deletion of the II subunit from the PBS caused a small decrease in the excited state lifetimes of the final emitters indicating more disorder within the core. The I chromophore was found to absorb at 670nm and to emit at 683nm within the intact PBS. The II chromophore emits at 679nm while the III chromophore emits at 682nm. A strong interaction exists between the I chromophore and the II subunit. Upon deletion of the II subunit from the PBS core, the I chromophore emits at a higher energy. The II subunit could act to stabilize the I chromophore-binding pocket, or exciton coupling could be occurring between the two. The role of the III chromophore is still unclear at this time. The III chromophore does contribute to the RT emission of the isolated PBS, but it transfers energy to I at 77 K. One can conclude that the III subunit is adjacent to the trimer containing the I polypeptide.

  5. Spectroscopic studies of Synechococcus sp PCC 7002 phycobilisome core mutants

    Energy Technology Data Exchange (ETDEWEB)

    Gindt, Y.M.

    1993-04-01

    The role of the L{sub cm} (I), {beta}{sup 18} (II), and {alpha}{sup AP-B} (III) chromoproteins in the phycobilisome (PBS) core was investigated using genetically engineered strains of Synechococcus missing different polypeptides. Intact cells, isolated PBS, and subcore preparations for each mutant were studied to determine the effect of that mutation on energy transfer within the PBS core and to the reaction centers. Three mutants lacked the II and/or III polypeptides, while the I chromophore was altered in others. A lower energy absorbing chromophore, A{sub max} = 695 nm, was substituted for the I chromophore. The deletion of the II and III subunits had no discernible effect on energy transfer from the PBS to PSII. In cells and isolated PBS, the altered I chromophore acts to quench the PBS complex and to redirect the energy which would be transferred to PSII. In the PBS and subcore preparations, deletion of the III subunit did not alter energy transfer within the core. The deletion of the II subunit from the PBS caused a small decrease in the excited state lifetimes of the final emitters indicating more disorder within the core. The I chromophore was found to absorb at 670nm and to emit at 683nm within the intact PBS. The II chromophore emits at 679nm while the III chromophore emits at 682nm. A strong interaction exists between the I chromophore and the II subunit. Upon deletion of the II subunit from the PBS core, the I chromophore emits at a higher energy. The II subunit could act to stabilize the I chromophore-binding pocket, or exciton coupling could be occurring between the two. The role of the III chromophore is still unclear at this time. The III chromophore does contribute to the RT emission of the isolated PBS, but it transfers energy to I at 77 K. One can conclude that the III subunit is adjacent to the trimer containing the I polypeptide.

  6. Vibrational and Raman Spectroscopic Study of Cubic Boron Nitride Under Pressure Using Density Functional Theory

    Science.gov (United States)

    Pillai, Sharad Babu; Mankad, Venu; Jha, Prafulla K.

    2017-08-01

    Pressure-dependent mechanical, vibrational and Raman spectroscopic study of the cubic boron nitride in context of recent experimental Raman spectroscopic has been performed using the ab initio calculations based on density functional theory. Detailed analysis of the pressure-dependent mechanical and phonon properties shows that the pressure significantly affects the elastic constants and phonon frequencies. There is a systematic variation of elastic properties with pressure while a polynomial expression is used to fit the pressure dependence of the Raman shift. The longitudinal optical-transverse optical (LO-TO) splitting reduces with pressure, and the intensity of both LO and TO peaks start diminishing after 750 GPa. The phonon dispersion curves up to 1000 GPa indicate its dynamical stability. The lower slope of frequency versus pressure for the LO and TO modes at higher pressures suggests its use for pressure calibration at higher pressures.

  7. Characterization of porcine skin as a model for human skin studies using infrared spectroscopic imaging.

    Science.gov (United States)

    Kong, Rong; Bhargava, Rohit

    2011-06-07

    Porcine skin is often considered a substitute for human skin based on morphological and functional data, for example, for transdermal drug diffusion studies. A chemical, structural and temporal characterization of porcine skin in comparison to human skin is not available but will likely improve our understanding of this porcine skin model. Here, we employ Fourier transform infrared (FT-IR) spectroscopic imaging to holistically measure chemical species as well as spatial structure as a function of time to characterize porcine skin as a model for human skin. Porcine skin was found to resemble human skin spectroscopically and differences are elucidated. Cryo-prepared fresh porcine skin samples for spectroscopic imaging were found to be stable over time and small variations are observed. Hence, we extended characterization to the use of this model for dynamic processes. In particular, the capacity and stability of this model in transdermal diffusion is examined. The results indicate that porcine skin is likely to be an attractive tool for studying diffusion dynamics of materials in human skin.

  8. Calorimetric and spectroscopic studies on the interaction of anticancer drug mitoxantrone with human serum albumin

    Energy Technology Data Exchange (ETDEWEB)

    Keswani, Neelam [Department of Chemistry, Indian Institute of Technology Bombay, Powai, Mumbai 400 076 (India); Kishore, Nand, E-mail: nandk@chem.iitb.ac.in [Department of Chemistry, Indian Institute of Technology Bombay, Powai, Mumbai 400 076 (India)

    2011-09-15

    Highlights: > Human serum albumin exhibits two binding sites for mitoxantrone. > Discrepancies in calorimetric and spectroscopic results clarify binding sites. > Effect of ionic strength on binding permitted detailed analysis of interactions. > Electrostatic interactions predominate in binding. > One binding site on protein does not have tryptophan in immediate vicinity. - Abstract: Binding of the anticancer drug mitoxantrone with the protein human serum albumin (HSA) has been studied by using isothermal titration calorimetry (ITC), in combination with fluorescence, UV-visible, and circular dichroism spectroscopy. The thermodynamic parameters of binding have been evaluated from ITC and spectroscopic results and compared. The ITC results demonstrate that the binding of mitoxantrone with HSA occurs according to two sets of binding sites on the protein as opposed to the fluorescence and UV-visible spectroscopic results. Blockage of one binding site on HSA for mitoxantrone in the presence of NaCl indicates strong involvement of electrostatic interactions in the binding of the drug with the protein. An insignificant temperature dependence of the association constant observed in fluorescence measurements suggests a very low enthalpy of binding which is in close agreement with the results obtained from ITC measurements. Fluorescence life time measurements suggest formation of a static complex between mitoxantrone and HSA. The discrepancies in the ITC and fluorescence results suggest that one of the binding sites on the protein for mitoxantrone does not contain tryptophan residue in its immediate vicinity. The calorimetric and spectroscopic results have provided quantitative information on the binding of mitoxantrone with HSA and suggest that the binding is dominated by electrostatic interactions.

  9. Spectroscopic studies of copper doped alkaline earth lead zinc phosphate glasses

    Science.gov (United States)

    Sastry, S. Sreehari; Rao, B. Rupa Venkateswara

    2014-02-01

    In this paper spectroscopic investigation of Cu2+ doped alkaline earth lead zinc phosphate glasses was done through the spectroscopic techniques like X-ray diffraction, Ultra Violet (UV) absorption Spectroscopy, Electron Paramagnetic Resonance (EPR - X band), Fourier Transform Infra Red (FTIR) and Raman Spectroscopy. Alkaline earth lead zinc phosphate glasses containing 0.1% copper oxide (CuO) were prepared by the melt quenching technique. Spectroscopic studies indicated that there is a greater possibility for the copper ions to exist in Cu2+ state in these glasses. The optical absorption spectra indicated that the absorption peak of Cu2+ is a function of composition. The maxima absorption peak was reported at 862 nm for strontium lead zinc phosphate glass. Bonding parameters were calculated for the optical and EPR data. All these spectral results indicated clearly that there are certain structural changes in the present glass system with different alkaline earth contents. The IR and Raman spectra noticed the breaking of the P-O-P bonds and creating more number of new P-O-Cu bonds.

  10. Spectroscopic studies of copper doped alkaline earth lead zinc phosphate glasses

    Energy Technology Data Exchange (ETDEWEB)

    Sastry, S. Sreehari, E-mail: sreeharisastry@yahoo.com [Department of Physics, Acharya Nagarjuna University, Nagarjunanagar 522510 (India); Rao, B. Rupa Venkateswara [Department of Physics, Acharya Nagarjuna University, Nagarjunanagar 522510 (India); Department of Physics, V.R. Siddhartha Engineering College, Vijayawada 52007 (India)

    2014-02-01

    In this paper spectroscopic investigation of Cu{sup 2+} doped alkaline earth lead zinc phosphate glasses was done through the spectroscopic techniques like X-ray diffraction, Ultra Violet (UV) absorption Spectroscopy, Electron Paramagnetic Resonance (EPR – X band), Fourier Transform Infra Red (FTIR) and Raman Spectroscopy. Alkaline earth lead zinc phosphate glasses containing 0.1% copper oxide (CuO) were prepared by the melt quenching technique. Spectroscopic studies indicated that there is a greater possibility for the copper ions to exist in Cu{sup 2+} state in these glasses. The optical absorption spectra indicated that the absorption peak of Cu{sup 2+} is a function of composition. The maxima absorption peak was reported at 862 nm for strontium lead zinc phosphate glass. Bonding parameters were calculated for the optical and EPR data. All these spectral results indicated clearly that there are certain structural changes in the present glass system with different alkaline earth contents. The IR and Raman spectra noticed the breaking of the P–O–P bonds and creating more number of new P–O–Cu bonds.

  11. Spectroscopic Study of L Hypernuclei with Electron Beams at Jefferson Lab

    Energy Technology Data Exchange (ETDEWEB)

    Nakamura, Satoshi [Tohoku Univ., Sendai (Japan); Gogami, Toshiyuki [Tohoku Univ., Sendai (Japan); Tang, Liguang [Hampton Univ., Hampton, VA (United States); Thomas Jefferson National Accelerator Facility (TJNAF), Newport News, VA (United States)

    2017-07-01

    The missing mass spectroscopy of L hypernuclei with the (e, e'K^+) reaction was started from 2000 at Jefferson Lab. In this fifteen years, various hypernuclei (A = 7 - 52) including hyperon (L, S^0) productions have been studied with newly developed experimental techniques. The (e, e'K^+) reaction spectroscopy of L hypernuclei features its capability of absolute missing mass calibration and production of new species of hypernuclei which are the isospin partners of well studied hypernuclei by (K^-, pi-) and (pi^+, K^+) reactions. In this paper, we will review how we established the (e, e'K^+) spectroscopic study of hypernuclei.

  12. Integrated nonthermal treatment system study

    Energy Technology Data Exchange (ETDEWEB)

    Biagi, C.; Bahar, D.; Teheranian, B.; Vetromile, J. [Morrison Knudsen Corp. (United States); Quapp, W.J. [Nuclear Metals (United States); Bechtold, T.; Brown, B.; Schwinkendorf, W. [Lockheed Martin Idaho Technologies Co., Idaho Falls, ID (United States); Swartz, G. [Swartz and Associates (United States)

    1997-01-01

    This report presents the results of a study of nonthermal treatment technologies. The study consisted of a systematic assessment of five nonthermal treatment alternatives. The treatment alternatives consist of widely varying technologies for safely destroying the hazardous organic components, reducing the volume, and preparing for final disposal of the contact-handled mixed low-level waste (MLLW) currently stored in the US Department of Energy complex. The alternatives considered were innovative nonthermal treatments for organic liquids and sludges, process residue, soil and debris. Vacuum desorption or various washing approaches are considered for treatment of soil, residue and debris. Organic destruction methods include mediated electrochemical oxidation, catalytic wet oxidation, and acid digestion. Other methods studied included stabilization technologies and mercury separation of treatment residues. This study is a companion to the integrated thermal treatment study which examined 19 alternatives for thermal treatment of MLLW waste. The quantities and physical and chemical compositions of the input waste are based on the inventory database developed by the US Department of Energy. The Integrated Nonthermal Treatment Systems (INTS) systems were evaluated using the same waste input (2,927 pounds per hour) as the Integrated Thermal Treatment Systems (ITTS). 48 refs., 68 figs., 37 tabs.

  13. Synthesis, structural and spectroscopic studies of two new benzimidazole derivatives: A comparative study

    Science.gov (United States)

    Saral, Hasan; Özdamar, Özgür; Uçar, İbrahim

    2017-02-01

    In the present work, structural and spectroscopic studies on 1-Methyl-2-(2‧-hydroxy-4‧-chlorophenyl)benzimidazole (1) and 1-Methyl-2-(2‧-hydroxy-4‧-methoxyphenyl)benzimidazole (2), have been carried out extensively by X-ray diffraction, HRMS, UV-Vis, FT-IR and 1H and 13C NMR spectroscopy. The crystal structure of both compounds is stabilized by Osbnd H⋯N hydrogen bond and π-π interactions. Contrary to compound 1, the skeleton of compound 2 is considerably deviated from the planarity probably caused by intermolecular hydrogen bonding. The experimental results were compared to the theoretical ones, obtained at DFT level. Ground state geometry, electronic structure, vibrational and NMR spectra have been performed using the B3LYP functional with the 6-31 G(d,p) basis set. It was observed that the bond distances and angles in the both compounds were in good with those of the experiment. The energetic behaviors of the both compounds in methanol solvent were examined using by time-dependent DFT (TD-DFT) method by applying the polarizable continuum model (PCM). Isotropic chemical shifts (13C and 1H NMR) were calculated using the gauge-invariant atomic orbital (GIAO) method. The HOMO and LUMO analyses were used to elucidate information regarding charge transfer within the molecule.

  14. High-Resolution Photoionization, Photoelectron and Photodissociation Studies. Determination of Accurate Energetic and Spectroscopic Database for Combustion Radicals and Molecules

    Energy Technology Data Exchange (ETDEWEB)

    Ng, Cheuk-Yiu [Univ. of California, Davis, CA (United States)

    2016-04-25

    The main goal of this research program was to obtain accurate thermochemical and spectroscopic data, such as ionization energies (IEs), 0 K bond dissociation energies, 0 K heats of formation, and spectroscopic constants for radicals and molecules and their ions of relevance to combustion chemistry. Two unique, generally applicable vacuum ultraviolet (VUV) laser photoion-photoelectron apparatuses have been developed in our group, which have used for high-resolution photoionization, photoelectron, and photodissociation studies for many small molecules of combustion relevance.

  15. Photometric and Spectroscopic Study of Open Clusters in the Direction of the Galactic Center

    Science.gov (United States)

    Piatti, Andres E.

    1997-03-01

    We present results obtained from photometric and spectroscopic CCD observations of 16 previously little-studied objects, cataloged as galactic open cluster candidates. All observations were carried out at the Complejo Astronomico El Leoncito (CASLEO, Argentina) and at Las Campanas Observatory (Chile). A detailed analysis of the observed color-magnitude diagrams [V vs (B-V), V vs V-I)] and density histograms of the 16 objects--mostly located in the direction to the galactic center--demonstrate that they are genuine open clusters. We also present new photometric CCD VI Johnson-Cousins data of 10 template open clusters with well-known fundamental parameters. (SECTION: Dissertation Summaries)

  16. The interaction of new piroxicam analogues with lipid bilayers--a calorimetric and fluorescence spectroscopic study.

    Science.gov (United States)

    Maniewska, Jadwiga; Szczęśniak-Sięga, Berenika; Poła, Andrzej; Sroda-Pomianek, Kamila; Malinka, Wiesław; Michalak, Krystyna

    2014-01-01

    The purpose of the present paper was to assess the ability of new piroxicam analogues to interact with the lipid bilayers. The results of calorimetric and fluorescence spectroscopic experiments of two new synthesized analogues of piroxicam, named PR17 and PR18 on the phase behavior of phospholipid bilayers and fluorescence quenching of fluorescent probes (Laurdan and Prodan), which molecular location within membranes is known with certainty, are shown in present work. The presented results revealed that, depending on the details of chemical structure, the studied compounds penetrated the lipid bilayers.

  17. Dielectric properties of WS2-coated multiwalled carbon nanotubes studied by energy-loss spectroscopic profiling

    Science.gov (United States)

    Stolojan, Vlad; Silva, S. R. P.; Goringe, Michael J.; Whitby, R. L. D.; Hsu, Wang K.; Walton, D. R. M.; Kroto, Harold W.

    2005-02-01

    We investigate experimentally the electronic properties of the coating for multiwalled carbon nanotubes covered in tungsten disulfide (WS2) of various thicknesses. Coatings of thicknesses between 2 and 8 monolayers (ML) are analyzed using energy-loss spectroscopic profiling (ELSP), by studying the variations in the plasmon excitations across the coated nanotube, as a function of the coating thickness. We find a change in the ELSP for coatings above 5 ML thickness, which we interpret in terms of a change in its dielectric properties.

  18. Circular dichroism spectroscopic studies on structures formed by telomeric DNA sequences in vitro

    Institute of Scientific and Technical Information of China (English)

    2000-01-01

    Telomere plays an important role in cellular processes, such as cell aging, death and carcinogenisis. Having special sequences, it can form quadruplex structure in vitro. Circular dichroism (CD) spectroscopic studies show that TTAGGG, (TTAGGG)2 and (TTAGGG)4 can all form quadruplex in vitro and exist mainly as parallel quadruplex without metal ions. Both K+ and Na+ can stabilize the tetrameric structure and facilitate the forming of anti-parallel conformation. Furthermore, the conformations of quadruplex can also be affected by sequence length, the nature and concentration of metal ions.

  19. Synthesis, spectroscopic characterizations, crystal structures and DFT studies of nalidixic acid carbonyl hydrazones derivatives

    Science.gov (United States)

    Bergamini, F. R. G.; Ribeiro, M. A.; Lancellotti, M.; Machado, D.; Miranda, P. C. M. L.; Cuin, A.; Formiga, A. L. B.; Corbi, P. P.

    2016-09-01

    This article describes the synthesis and characterization of the 1-ethyl-7-methyl-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carbohydrazide (hzd) and six carbonyl hydrazones derivatives of the nalidixic with 1H-pyrrol-2-ylmethylidene (hpyrr), 1H-imidazol-2-ylmethylidene (h2imi), pyridin-2-ylmethylidene (h2py), pyridin-3-ylmethylidene (h3py), pyridin-4-ylmethylidene(h4py) and (2-hydroxyphenyl)methylidene (hsali). The carbonyl hydrazones were characterized by elemental and ESI-QTOF-MS analyses, IR and detailed NMR spectroscopic measurements. The 2D NMR experiments allowed the unambiguous assignment of the hydrogen, carbon and nitrogen atoms, which have not been reported for nalidixic acid carbonyl hydrazone derivatives so far. Crystal structures of hzd and the new carbonyl hydrazones h2imi, hpyrr and h3py were determined by X-ray diffraction studies. Although the synthesis of hzd was reported decades ago, the hzd crystal structure have not been reported yet. Geometric optimizations of all the characterized structures were performed with the aid of DFT studies. Despite the fact that the hydrazones with 2-pyridine carboxylic acid (h2py) and salicyl aldehyde (hsali) were already reported by literature, a detailed spectroscopic study followed by DFT studies are also reported for such compounds in this manuscript. Antimicrobial studies of the compounds are also presented.

  20. Fast drying and film formation of latex dispersions studied with FTIR spectroscopic imaging.

    Science.gov (United States)

    Kimber, James A; Gerst, Matthias; Kazarian, Sergei G

    2014-11-18

    Drying of thin latex films (∼20 μm) at high drying speeds (of the order of seconds) has been studied by fast chemical imaging. ATR-FTIR spectroscopic imaging combined with a fast "kinetic" mode was used to acquire spectral images without coaddition, enabling the amount of water and homogeneity of the drying film to be studied over time. Drying profiles, constructed from analyzing the water content in each image, show two stages of drying, a fast and a slow region. The formulation of latex dispersions affects the onset of slow drying and the volume fraction of water remaining at the onset of slow drying. In this work, the effect of physical properties, film thickness and glass transition temperature (Tg), were investigated, as well as the effect of monomer composition where two monomoers, 2-ethylhexyl acrylate and n-butyl acrylate, and the amount of hydrophilic comonomer, methyl methacrylate (MMA), were varied. It was found that thicker films produced slower overall drying and that the formulation with a Tg above the minimum film formation temperature did not dry evenly, exhibiting cracking. However, the drying kinetics of high and low Tg films were similar, highlighting the advantage of using a spatially-resolved spectroscopic approach. Formulations containing more MMA dried faster than those with less. This was due to the hydrophilicity of MMA and the increase in Tg of the dispersion from the addition of MMA. Overall, FTIR spectroscopic imaging was shown to be a suitable approach in measuring film drying at high speeds as both chemical changes and chemical distribution could be analyzed over time.

  1. Infrared and Raman spectroscopic studies on alkali borate glasses: evidence of mixed alkali effect.

    Science.gov (United States)

    Padmaja, G; Kistaiah, P

    2009-03-19

    A lithium-potassium-borate glass system containing manganese and iron cations has been thoroughly investigated in order to obtain information about the mixed alkali effect and the structural role of both the manganese and iron in such glass hosts. Mixed alkali borate glasses of the (30 - x)Li(2)O - xK(2)O - 10CdO/ZnO - 59B(2)O(3) (x = 0, 10, 15, 20, and 30) doped with 1MnO(2)/1Fe(2)O(3) system were prepared by a melt quench technique. The amorphous phase of the prepared glass samples was confirmed from their X-ray diffraction. The spectroscopic properties of glass samples were studied using infrared (IR) and Raman spectroscopic techniques. The density of all the prepared glasses was measured using Archimedes principle. Molar volumes were estimated from the density data. IR spectra of these glasses revealed a dramatic variation of three- and four-coordinated boron structures as a function of mixed alkali concentration. The vibrations due to Li-O, K-O, and MnO(4)/FeO(4) arrangements are consistent in all the compositions and show a nonlinear variation in the intensity with alkali content. Raman spectra of different alkali combinations with CdO and ZnO present drastic changes in the intensity of various Raman bands. The observation of disappearance and reappearance of IR and Raman bands as a function of various alkali concentrations is an important result pertaining to the mixed alkali effect in borate glasses. Acting as complementary spectroscopic techniques, both types of measurements, IR and Raman, revealed that the network structure of the studied glasses is mainly based on BO(3) and BO(4) units placed in different structural groups, the BO(3) units being dominant. The measured IR and Raman spectra of different glasses are used to clarify the optical properties of the present glasses correlating them with their structure and composition.

  2. Photoinduced interaction of colloidal TiO{sub 2} nanoparticles with lysozyme: Evidences from spectroscopic studies

    Energy Technology Data Exchange (ETDEWEB)

    Kathiravan, A., E-mail: akathir23@gmail.com [School of Chemistry, Bharathidasan University, Tiruchirappalli 620024, Tamil Nadu (India); Asha Jhonsi, M. [School of Chemistry, Bharathidasan University, Tiruchirappalli 620024, Tamil Nadu (India); Renganathan, R., E-mail: rrengas@gmail.com [School of Chemistry, Bharathidasan University, Tiruchirappalli 620024, Tamil Nadu (India)

    2011-09-15

    The interaction between colloidal TiO{sub 2} nanoparticles and lysozyme (LYSO) was studied using absorption, steady state and time resolved fluorescence, FT-IR and synchronous fluorescence spectroscopic measurements. The apparent association constant has been deduced from the absorption spectral changes of LYSO-colloidal TiO{sub 2} nanoparticles using Benesi-Hildebrand equation. The number of binding sites and the apparent binding constant were calculated from relevant fluorescence data. Based on Forster's non-radiation energy transfer theory, distance between the donor (LYSO) and the acceptor (TiO{sub 2}) has also been calculated. The conformational changes of LYSO have been analyzed by means of FT-IR and synchronous fluorescence spectroscopy. In addition, the effect of metal ions on the binding constants of LYSO-TiO{sub 2} complex has also been discussed. - Highlights: > Interaction between colloidal TiO{sub 2} NPs and LYSO has been studied by UV-visible, FT-IR, steady state, time resolved and synchronous fluorescence spectroscopic measurements. > Further, the effect of Cu{sup 2+} and Zn{sup 2+} metal ions on the binding constants of LYSO with TiO{sub 2} has also studied. > Binding study of colloidal TiO{sub 2} with LYSO is of great importance in pharmacy, pharmacology and biochemistry.

  3. Binding of copper to lysozyme: Spectroscopic, isothermal titration calorimetry and molecular docking studies

    Science.gov (United States)

    Jing, Mingyang; Song, Wei; Liu, Rutao

    2016-07-01

    Although copper is essential to all living organisms, its potential toxicity to human health have aroused wide concerns. Previous studies have reported copper could alter physical properties of lysozyme. The direct binding of copper with lysozyme might induce the conformational and functional changes of lysozyme and then influence the body's resistance to bacterial attack. To better understand the potential toxicity and toxic mechanisms of copper, the interaction of copper with lysozyme was investigated by biophysical methods including multi-spectroscopic measurements, isothermal titration calorimetry (ITC), molecular docking study and enzyme activity assay. Multi-spectroscopic measurements proved that copper quenched the intrinsic fluorescence of lysozyme in a static process accompanied by complex formation and conformational changes. The ITC results indicated that the binding interaction was a spontaneous process with approximately three thermodynamical binding sites at 298 K and the hydrophobic force is the predominant driven force. The enzyme activity was obviously inhibited by the addition of copper with catalytic residues Glu 35 and Asp 52 locating at the binding sites. This study helps to elucidate the molecular mechanism of the interaction between copper and lysozyme and provides reference for toxicological studies of copper.

  4. THE DISTANCE TO THE MASSIVE GALACTIC CLUSTER WESTERLUND 2 FROM A SPECTROSCOPIC AND HST PHOTOMETRIC STUDY

    Energy Technology Data Exchange (ETDEWEB)

    Vargas Alvarez, Carlos A.; Kobulnicky, Henry A. [Department of Physics and Astronomy, University of Wyoming, Dept. 3905, Laramie, WY 82071 (United States); Bradley, David R.; Kannappan, Sheila J.; Norris, Mark A. [Department of Physics and Astronomy, University of North Carolina, Chapel Hill, CB 3255, Phillips Hall, Chapel Hill, NC 27599-3255 (United States); Cool, Richard J. [Observatories of the Carnegie Institution of Washington, 813 Santa Barbara Street, Pasadena, CA 91101 (United States); Miller, Brendan P., E-mail: cvargasa@uwyo.edu, E-mail: chipk@uwyo.edu, E-mail: davidbradley512@gmail.com, E-mail: sheila@physics.unc.edu, E-mail: manorris@physics.unc.edu, E-mail: rcool@obs.carnegiescience.edu, E-mail: mbrendan@umich.edu [Department of Astronomy, University of Michigan, 745 Dennison Building, 500 Church St., Ann Arbor, MI 48109 (United States)

    2013-05-15

    We present a spectroscopic and photometric determination of the distance to the young Galactic open cluster Westerlund 2 using WFPC2 imaging from the Hubble Space Telescope (HST) and ground-based optical spectroscopy. HST imaging in the F336W, F439W, F555W, and F814W filters resolved many sources previously undetected in ground-based observations and yielded photometry for 1136 stars. We identified 15 new O-type stars, along with two probable binary systems, including MSP 188 (O3 + O5.5). We fit reddened spectral energy distributions based on the Padova isochrones to the photometric data to determine individual reddening parameters R{sub V} and A{sub V} for O-type stars in Wd2. We find average values (R{sub V} ) = 3.77 {+-} 0.09 and (A{sub V} ) = 6.51 {+-} 0.38 mag, which result in a smaller distance than most other spectroscopic and photometric studies. After a statistical distance correction accounting for close unresolved binaries (factor of 1.08), our spectroscopic and photometric data on 29 O-type stars yield that Westerlund 2 has a distance (d) = 4.16 {+-} 0.07 (random) +0.26 (systematic) kpc. The cluster's age remains poorly constrained, with an upper limit of 3 Myr. Finally, we report evidence of a faint mid-IR polycyclic aromatic hydrocarbon ring surrounding the well-known binary candidate MSP 18, which appears to lie at the center of a secondary stellar grouping within Westerlund 2.

  5. Glutamate receptors as seen by light: spectroscopic studies of structure-function relationships

    Directory of Open Access Journals (Sweden)

    K.A. Mankiewicz

    2007-11-01

    Full Text Available Ionotropic glutamate receptors are major excitatory receptors in the central nervous system and also have a far reaching influence in other areas of the body. Their modular nature has allowed for the isolation of the ligand-binding domain and for subsequent structural studies using a variety of spectroscopic techniques. This review will discuss the role of specific ligand:protein interactions in mediating activation in the a-amino-3-hydroxy-5-methyl-4-isoxazolepropionic acid subtype of glutamate receptors as established by various spectroscopic investigations of the GluR2 and GluR4 subunits of this receptor. Specifically, this review will provide an introduction to the insight gained from X-ray crystallography and nuclear magnetic resonance investigations and then go on to focus on studies utilizing vibrational spectroscopy and fluorescence resonance energy transfer to study the behavior of the isolated ligand-binding domain in solution and discuss the importance of specific ligand:protein interactions in the mechanism of receptor activation.

  6. SPECTROSCOPIC AND PHYSICOCHEMICAL METHODS FOR STUDYING THE INTERACTION OF METALLOPORPHYRIN WITH DNA

    Directory of Open Access Journals (Sweden)

    Hidenari Inoue

    2010-06-01

    Full Text Available In recent years studies on the interaction of porphyrin with DNA have received much attention because of the importance in DNA-probing and photodynamic therapy of cancer. A variety of spectroscopic methods, e.g. NMR, ESR, Mössbauer, UV-visible absorption, circular dichroism (CD, magnetic circular dichroism (MCD, IR and Raman spectroscopy, have been employed for studying interactions between porphyrin and DNA. Of these spectroscopic methods, only a few instrumental analytical techniques applicable to an aqueous buffer solution of DNA have been particularly developed to investigate porphyrin-DNA interactions. On the other hand, a number of physicochemical methods, e.g. gel electrophoresis, melting temperature measurements and hydrodynamic methods such as viscosity and sedimentation measurements, have been also used for determining the binding modes of porphyrin to DNA. The present lecture will focus on the application of visible absorption, CD and MCD spectroscopy as well as melting temperature and viscosity measurements to studies of porphyrin-DNA interactions.

  7. Spectroscopic and structural study of the newly synthesized heteroligand complex of copper with creatinine and urea

    Science.gov (United States)

    Gangopadhyay, Debraj; Singh, Sachin Kumar; Sharma, Poornima; Mishra, Hirdyesh; Unnikrishnan, V. K.; Singh, Bachcha; Singh, Ranjan K.

    2016-02-01

    Study of copper complex of creatinine and urea is very important in life science and medicine. In this paper, spectroscopic and structural study of a newly synthesized heteroligand complex of copper with creatinine and urea has been discussed. Structural studies have been carried out using DFT calculations and spectroscopic analyses were carried out by FT-IR, Raman, UV-vis absorption and fluorescence techniques. The copper complex of creatinine and the heteroligand complex were found to have much increased water solubility as compared to pure creatinine. The analysis of FT-IR and Raman spectra helps to understand the coordination properties of the two ligands and to determine the probable structure of the heteroligand complex. The LIBS spectra of the heteroligand complex reveal that the complex is free from other metal impurities. UV-visible absorption spectra and the fluorescence emission spectra of the aqueous solution of Cu-Crn-urea heteroligand complex at different solute concentrations have been analyzed and the complex is found to be rigid and stable in its monomeric form at very low concentrations.

  8. Spectroscopic and structural study of the newly synthesized heteroligand complex of copper with creatinine and urea.

    Science.gov (United States)

    Gangopadhyay, Debraj; Singh, Sachin Kumar; Sharma, Poornima; Mishra, Hirdyesh; Unnikrishnan, V K; Singh, Bachcha; Singh, Ranjan K

    2016-02-05

    Study of copper complex of creatinine and urea is very important in life science and medicine. In this paper, spectroscopic and structural study of a newly synthesized heteroligand complex of copper with creatinine and urea has been discussed. Structural studies have been carried out using DFT calculations and spectroscopic analyses were carried out by FT-IR, Raman, UV-vis absorption and fluorescence techniques. The copper complex of creatinine and the heteroligand complex were found to have much increased water solubility as compared to pure creatinine. The analysis of FT-IR and Raman spectra helps to understand the coordination properties of the two ligands and to determine the probable structure of the heteroligand complex. The LIBS spectra of the heteroligand complex reveal that the complex is free from other metal impurities. UV-visible absorption spectra and the fluorescence emission spectra of the aqueous solution of Cu-Crn-urea heteroligand complex at different solute concentrations have been analyzed and the complex is found to be rigid and stable in its monomeric form at very low concentrations.

  9. India RE Grid Integration Study

    Energy Technology Data Exchange (ETDEWEB)

    Cochran, Jaquelin M [National Renewable Energy Laboratory (NREL), Golden, CO (United States)

    2017-09-08

    The use of renewable energy (RE) sources, primarily wind and solar generation, is poised to grow significantly within the Indian power system. The Government of India has established a target of 175 gigawatts (GW) of installed RE capacity by 2022, including 60 GW of wind and 100 GW of solar, up from 29 GW wind and 9 GW solar at the beginning of 2017. Thanks to advanced weather and power system modeling made for this project, the study team is able to explore operational impacts of meeting India's RE targets and identify actions that may be favorable for integration.

  10. Thermal and spectroscopic studies on solid ibuprofen complexes of lighter trivalent lanthanides

    Energy Technology Data Exchange (ETDEWEB)

    Gálico, D.A.; Holanda, B.B.C.; Guerra, R.B.; Legendre, A.O.; Rinaldo, D. [UNESP – Univ Estadual Paulista, Faculdade de Ciências, Departamento de Química, São Paulo CEP 17033-260 (Brazil); Treu-Filho, O. [UNESP – Univ Estadual Paulista, Instituto de Química, São Paulo CEP 14800-900 (Brazil); Bannach, G., E-mail: gilbert@fc.unesp.br [UNESP – Univ Estadual Paulista, Faculdade de Ciências, Departamento de Química, São Paulo CEP 17033-260 (Brazil)

    2014-01-10

    Highlights: • Lighter trivalent lanthanide complexes of ibuprofen have been synthesized. • The TG-FTIR allowed the identification of propane as the gas evolved during the thermal decomposition of the neodymium compound. • The thermal analysis provided information about the composition, dehydration, thermal behavior and thermal decomposition of the samples. • The theoretical and experimental spectroscopic studies suggest that the carboxylate group of ibuprofen is coordinated to the metals by a bidentate bond. - Abstract: Solid-state compounds of general formula Ln(L){sub 3}, in which L is ibuprofen and Ln stands for trivalent La, Ce, Pr, Nd, Sm and Eu, have been synthesized. Simultaneous thermogravimetry and differential thermal analysis (TG-DTA), X-ray powder diffractometry (DRX), complexometry, Fourier-transformed infrared spectroscopy (FTIR) and thermogravimetry coupled to Fourier-transformed infrared spectroscopy (TG-FTIR) were used to characterize these compounds. The results provided information concerning the chemical composition, dehydration, coordination modes of the ligands, crystallinity of the samples, thermal behavior and thermal decomposition of the compounds. The theoretical and experimental spectroscopic studies suggest that ibuprofen coordinates through the carboxylate group as a chelating ligand.

  11. Laser spectroscopic and theoretical studies of the structures and encapsulation motifs of functional molecules

    Energy Technology Data Exchange (ETDEWEB)

    Ebata, Takayuki; Kusaka, Ryoji [Department of Chemistry, Graduate School of Science, Hiroshima University, Kagamiyama 1-3-1, Higashi-Hiroshima, 739-8526 (Japan); Xantheas, Sotiris S. [Chemical and Materials Sciences Division, Pacific Northwest National Laboratory, 902 Battelle Boulevard, P.O. Box 999, MS K1-83, Richland, WA 99352 (United States)

    2015-01-22

    Extensive laser spectroscopic and theoretical studies have been recently carried out with the aim to reveal the structure and dynamics of encapsulation complexes in the gas phase. The characteristics of the encapsulation complexes are governed by the fact that (i) most of the host molecules are flexible and (ii) the complexes form high dimensional structures by using weak non-covalent interactions. These characteristics result in the possibility of the coexistence of many conformers in close energetic proximity. The combination of supersonic jet/laser spectroscopy and high level quantum chemical calculations is essential in tackling these challenging problems. In this report we describe our recent studies on the structures and dynamics of the encapsulation complexes formed by calix[4]arene (C4A), dibenzo-18-crown-6-ether (DB18C6), and benzo-18-crown-6-ether (B18C6) 'hosts' interacting with N{sub 2}, acetylene, water, and ammonia 'guest' molecules. The gaseous host-guest complexes are generated under jet-cooled conditions. We apply various laser spectroscopic methods to obtain the conformer- and isomer-specified electronic and IR spectra. The experimental results are complemented with quantum chemical calculations ranging from density functional theory to high level first principles calculations at the MP2 and CCSD(T) levels of theory. We discuss the possible conformations of the bare host molecules, the structural changes they undergo upon complexation, and the key interactions that are responsible in stabilizing the specific complexes.

  12. Copper(II) complexes of prion protein PEG11-tetraoctarepeat fragment: spectroscopic and voltammetric studies.

    Science.gov (United States)

    Bonomo, Raffaele P; Di Natale, Giuseppe; Rizzarelli, Enrico; Tabbì, Giovanni; Vagliasindi, Laura I

    2009-04-14

    Spectroscopic (UV-Vis and EPR) and voltammetric studies have been carried out on the copper(II) complexes with the Ac-PEG11-(PHGGGWGQ)4-NH2 (L) polypeptide. In the ratios Cu : L 3 : 1 and 4 : 1, the two [Cu3(L)H(-6)] and [Cu4(L)H(-8)] complex species have been characterized at neutral pH values. All the copper atoms occupy similar coordination sites formed by imidazole, peptidic nitrogen atoms and carbonyl oxygen atoms in a square base pyramidal geometry. Voltammetric measurements on these systems point out the cooperativity in the electron transfer processes among the copper(II) sites during their reduction. NO interaction with these polynuclear copper species is characterized by the reduction of the copper sites through the formation of two different intermediate complex species. When an excess of the Ac-PEG11-(PHGGGWGQ)4-NH2 ligand is considered, frozen solution EPR parameters and UV-Vis spectroscopic data identify the [Cu(N(im))4]2+ chromophore, which does not interact with NO.

  13. A Near-Infrared Spectroscopic Study of Young Field Ultracool Dwarfs

    CERN Document Server

    Allers, K N

    2013-01-01

    We present a near-infrared (0.9-2.4 microns) spectroscopic study of 73 field ultracool dwarfs having spectroscopic and/or kinematic evidence of youth (~10-300 Myr). Our sample is composed of 48 low-resolution (R~100) spectra and 41 moderate-resolution spectra (R>~750-2000). First, we establish a method for spectral typing M5-L7 dwarfs at near-IR wavelengths that is independent of gravity. We find that both visual and index-based classification in the near-IR provide consistent spectral types with optical spectral types, though with a small systematic offset in the case of visual classification at J and K band. Second, we examine features in the spectra of ~10 Myr ultracool dwarfs to define a set of gravity-sensitive indices based on FeH, VO, K, Na and H-band continuum shape. We then create an index-based method for classifying the gravities of M6-L5 dwarfs that provides consistent results with gravity classifications from optical spectroscopy. Our index-based classification can distinguish between young and d...

  14. Studies on Nephrite and Jadeite Jades by Fourier Transform Infrared (ftir) and Raman Spectroscopic Techniques

    Science.gov (United States)

    Tan, T. L.; Ng, L. L.; Lim, L. C.

    2013-10-01

    The mineralogical properties of black nephrite jade from Western Australia are studied by Fourier transform infrared (FTIR) spectroscopy using both transmission and specular reflectance techniques in the 4000-400 cm-1 wavenumber region. The infrared absorption peaks in the 3700-3600 cm-1 region which are due to the O-H stretching mode provides a quantitative analysis of the Fe/(Fe+Mg) ratio in the mineral composition of jade samples. The Fe/(Fe+Mg) percentage in black nephrite is found to be higher than that in green nephrite, but comparable to that of actinolite (iron-rich nephrite). This implies that the mineralogy of black nephrite is closer to actinolite than tremolite. The jade is also characterized using Raman spectroscopy in the 1200-200 cm-1 region. Results from FTIR and Raman spectroscopic data of black nephrite jade are compared with those of green nephrite jade from New Zealand and jadeite jade from Myanmar. Black nephrite appears to have a slightly different chemical composition from green nephrite. Spectra from FTIR and Raman spectroscopic techniques were found to be useful in differentiating black nephrite, green nephrite, and green jadeite jades. Furthermore, data on refractive index, specific gravity, and hardness of black nephrite jade are measured and compared with those of green nephrite and of jadeite jade.

  15. Studies of multiple stellar systems - IV. The triple-lined spectroscopic system Gliese 644

    CERN Document Server

    Mazeh, T; Goldberg, E; Torres, G L; Stefanik, R P; Henry, T J; Zucker, S W; Gnat, O; Ofek, E O; Mazeh, Tsevi; Latham, David W.; Goldberg, Elad; Torres, Guillermo; Stefanik, Robert P.; Henry, Todd J.; Zucker, Shay; Gnat, Orly; Ofek, Eran O.

    2001-01-01

    We present a radial-velocity study of the triple-lined system Gliese 644 and derive spectroscopic elements for the inner and outer orbits with periods of 2.9655 and 627 days. We also utilize old visual data, as well as modern speckle and adaptive optics observations, to derive a new astrometric solution for the outer orbit. These two orbits together allow us to derive masses for each of the three components in the system: M_A = 0.410 +/- 0.028 (6.9%), M_Ba = 0.336 +/- 0.016 (4.7%), and $M_Bb = 0.304 +/- 0.014 (4.7%) M_solar. We suggest that the relative inclination of the two orbits is very small. Our individual masses and spectroscopic light ratios for the three M stars in the Gliese 644 system provide three points for the mass-luminosity relation near the bottom of the Main Sequence, where the relation is poorly determined. These three points agree well with theoretical models for solar metallicity and an age of 5 Gyr. Our radial velocities for Gliese 643 and vB 8, two common-proper-motion companions of Gli...

  16. M-dwarf metallicities - A high-resolution spectroscopic study in the near infrared

    CERN Document Server

    Önehag, Anna; Gustafsson, Bengt; Piskunov, Nikolai; Plez, Bertrand; Reiners, Ansgar

    2011-01-01

    The relativley large spread in the derived metallicities ([Fe/H]) of M dwarfs shows that various approaches have not yet converged to consistency. The presence of strong molecular features, and incomplete line lists for the corresponding molecules have made metallicity determinations of M dwarfs difficult. Furthermore, the faint M dwarfs require long exposure times for a signal-to-noise ratio sufficient for a detailed spectroscopic abundance analysis. We present a high-resolution (R~50,000) spectroscopic study of a sample of eight single M dwarfs and three wide-binary systems observed in the infrared J-band. The absence of large molecular contributions allow for a precise continuum placement. We derive metallicities based on the best fit synthetic spectra to the observed spectra. To verify the accuracy of the applied atmospheric models and test our synthetic spectrum approach, three binary systems with a K-dwarf primary and an M-dwarf companion were observed and analysed along with the single M dwarfs. We obt...

  17. A study of the ISM with large massive-star optical spectroscopic surveys

    CERN Document Server

    Ordaz, M Penadés; Sota, A

    2012-01-01

    We are conducting a study on the imprint of the ISM on optical spectra based on two types of ongoing spectroscopic massive-star surveys: on the one hand, intermediate-resolution (R = 2500) green-blue spectra for ~3000 stars obtained with the Galactic O Star Spectroscopic Survey (GOSSS). On the other hand, high-resolution (R = 23 000 - 65 000) optical spectra for 600 stars obtained from three different surveys, OWN, IACOB, and NoMaDS. The R = 2500 data allows us to reach a larger sample with an average larger extinction while the R = 23 000 - 65 000 sample provides access to more diffuse interstellar bands (DIBs) and allows for the resolution in velocity of some ISM features. For each spectrum we are measuring the equivalent widths, FWHMs, and central wavelengths of 10-40 DIBs and interstellar lines (e.g. Ca II H+K, Na I D1+D2) and, in the case of GOSSS, the existence of an H II region around the star. We have also derived from auxiliary data or compiled from the literature values for the reddening, extinction...

  18. Spectroscopic study of honey from Apis mellifera from different regions in Mexico.

    Science.gov (United States)

    Frausto-Reyes, C; Casillas-Peñuelas, R; Quintanar-Stephano, J L; Macías-López, E; Bujdud-Pérez, J M; Medina-Ramírez, I

    2017-02-07

    The objective of this study was to analyze by Raman and UV-Vis-NIR Spectroscopic techniques, Mexican honey from Apis Mellífera, using representative samples with different botanic origins (unifloral and multifloral) and diverse climates. Using Raman spectroscopy together with principal components analysis, the results obtained represent the possibility to use them for determination of floral origin of honey, independently of the region of sampling. For this, the effect of heat up the honey was analyzed in relation that it was possible to greatly reduce the fluorescence background in Raman spectra, which allowed the visualization of fructose and glucose peaks. Using UV-Vis-NIR, spectroscopy, a characteristic spectrum profile of transmittance was obtained for each honey type. In addition, to have an objective characterization of color, a CIE Yxy and CIE L*a*b* colorimetric register was realized for each honey type. Applying the principal component analysis and their correlation with chromaticity coordinates allowed classifying the honey samples in one plot as: cutoff wavelength, maximum transmittance, tones and lightness. The results show that it is possible to obtain a spectroscopic record of honeys with specific characteristics by reducing the effects of fluorescence.

  19. The role of interactions in galaxy evolution: A new perspective from the CALIFA and MaNGA Integral Field Spectroscopic surveys.

    Science.gov (United States)

    Barrera-Ballesteros, J. K.; Sanchez, S. F.; Califa Collaboration

    2016-06-01

    Interactions and mergers have been playing a paramount role to understand how galaxies evolve. In recent years integral field spectroscopic (IFS) observations have become routinely allowing researchers to conduct large IFS surveys. In this context, these surveys are providing a new observational scenario to probe the properties of galaxies at different stages of the interaction —from close pairs to post-merger galaxies. Even more, these surveys also include homogeneous observations of non-interacting galaxies which in turns allows to distinguish the processes induce by secular evolution from those driven by interactions. In this talk, We review the studies of interacting studies from the CALIFA survey. They consider from the thorough analysis of a single interactive systems (e.g., the Mice, Wild et al. 2014) to the the statistical study of physical properties of a large sample of interacting/merging galaxies such as their internal structure via their stellar and gas line-of-sight kinematic maps (Barrera-Ballesteros et al. 2015a) or the spatial distribution of the star-forming gas in these galaxies (Barrera-Ballesteros et al. 2015b). Then we present some of the on-going studies within the MaNGA survey. Due to its statistical power (sample size ~10000 objects), this survey will allow us to probe the properties of galaxies in a wide range of the interaction-parameter space. This in turn provides a unique view on the key parameters that affect the internal structure and properties of galaxies during the interaction and subsequent merger.

  20. Study of the Dielectric Function of Graphene from Spectroscopic Ellipsometry and Electron Energy Loss Spectroscopy

    Science.gov (United States)

    Nelson, Florence

    For more than 60 years, semiconductor research has been advancing up the periodic table. The first transistor was made from germanium. This later gave way to silicon-based devices due to the latter's ability to form an excellent interface with thermally-grown oxide. Now for the last ˜8 years, the focus has moved up one more row to carbon for post-CMOS devices in order to comply with the scaling limitations of Moore's law. However, for each of these, the measurements of film properties and dimensions have always been required for technological applications. These measurement methods often incorporate the use of light or electrons in order to take advantage of a wavelength that is on the order of, or smaller than, the feature sizes of interest. This thesis compares the dielectric function of graphene measured by an optical method to that obtained from an electron energy loss method in order to observe the effect of contamination and substrate on the optical properties of graphene exposed to the environment. Whether viewed in terms of how light affects a material (dielectric function) or how a material affects light (refractive index), the optical response is a quantity that may be used to obtain information about a film's thickness, energy structure, and the types of excitations that are responsible for energy loss. The three main experimental methods used in this thesis work are spectroscopic ellipsometry (SE), scanning transmission electron microscopy (STEM), and electron energy loss spectroscopy (EELS). SE is commonly used in clean-room environments for optical measurement over the energy range of ˜0-5 eV. This method is used to study graphene's dielectric function from the ultraviolet (UV) through infrared (IR) regions through use of an oscillator dispersion model. A nearly constant absorbance over the IR and into the visible region is observed due to vertical transitions between graphene's linearly dispersed pi-bands at the Dirac points. An exciton

  1. Batch sorption and spectroscopic speciation studies of neptunium uptake by montmorillonite and corundum

    Science.gov (United States)

    Elo, O.; Müller, K.; Ikeda-Ohno, A.; Bok, F.; Scheinost, A. C.; Hölttä, P.; Huittinen, N.

    2017-02-01

    Detailed information on neptunium(V) speciation on montmorillonite and corundum surfaces was obtained by batch sorption and desorption studies combined with surface complexation modelling using the Diffuse Double-Layer (DDL) model, in situ time-resolved Attenuated Total Reflection Fourier-Transform Infrared (ATR FT-IR) and X-ray absorption (XAS) spectroscopies. The pH-dependent batch sorption studies and the spectroscopic investigations were conducted under carbonate-free conditions in 10 mM NaClO4 or 10 mM NaCl. Solid concentrations of 0.5 g/l and 5 g/l were used depending on the experiment. The neptunium(V) desorption from the two mineral surfaces was investigated at pH values ranging from 8 to 10, using the replenishment technique. Neptunium(V) was found to desorb from the mineral surface, however, the extent of desorption was dependent on the solution pH. The desorption of neptunium(V) was confirmed in the ATR FT-IR spectroscopic studies at pH 10, where all of the identified inner-sphere complexed neptunium(V), characterized by a vibrational band at 790 cm-1, was desorbed from both mineral surfaces upon flushing the mineral films with a blank electrolyte solution. In XAS investigations of neptunium(V) uptake by corundum, the obtained structural parameters confirm the formation of an inner-sphere complex adsorbed on the surface in a bidentate fashion. As the inner-sphere complexes found in the IR-studies are characterized by identical sorption bands on both corundum and montmorillonite, we tentatively assigned the neptunium(V) inner-sphere complex on montmorillonite to the same bidentate complex found on corundum in the XAS investigations. Finally, the obtained batch sorption and spectroscopic results were modelled with surface complexation modelling to explain the neptunium(V) speciation on montmorillonite over the entire investigated pH range. The modelling results show that cation exchange in the interlayer space as well as two pH-dependent surface complexes

  2. Preferential binding of fisetin to the native state of bovine serum albumin: spectroscopic and docking studies.

    Science.gov (United States)

    Singha Roy, Atanu; Pandey, Nitin Kumar; Dasgupta, Swagata

    2013-04-01

    We have investigated the binding of the biologically important flavonoid fisetin with the carrier protein bovine serum albumin using multi-spectroscopic and molecular docking methods. The binding constants were found to be in the order of 10(4) M(-1) and the number of binding sites was determined as one. MALDI-TOF analyses showed that one fisetin molecule binds to a single bovine serum albumin (BSA) molecule which is also supported by fluorescence quenching studies. The negative Gibbs free energy change (∆G°) values point to a spontaneous binding process which occurs through the presence of electrostatic forces with hydrophobic association that results in a positive entropy change (+51.69 ± 1.18 J mol(-1) K(-1)). The unfolding and refolding of BSA in urea have been studied in absence and presence of fisetin using steady-state fluorescence and lifetime measurements. Urea denaturation studies indicate that fisetin is gradually released from its binding site on the protein. In the absence of urea, an increase in temperature that causes denaturation of the protein results in the release of fisetin from its bound state indicating that fisetin binds only to the native state of the protein. The circular dichroism (CD) and Fourier transform infrared (FTIR) spectroscopic studies showed an increase in % α-helix content of BSA after binding with fisetin. Site marker displacement studies in accordance with the molecular docking results suggested that fisetin binds in close proximity of the hydrophobic cavity in site 1 (subdomain IIA) of the protein. The PEARLS (Program of Energetic Analysis of Receptor Ligand System) has been used to estimate the interaction energy of fisetin with BSA and the results are in good correlation with the experimental findings.

  3. Dielectric studies of boron sub phthalocyanine chloride thin films by admittance spectroscopic techniques

    Energy Technology Data Exchange (ETDEWEB)

    Kalia, Sameer; Neerja [Department of Physics, DAV College, Amritsar-143301 (India); Mahajan, Aman, E-mail: dramanmahajan@yahoo.co.in; Sharma, Anshul Kumar; Kumar, Sanjeev; Bedi, R. K. [Material Research Laboratory, Department of Physics, Guru Nanak Dev University, Amritsar-143005 (India)

    2016-05-06

    The dielectric properties of Boron Sub Phthalocyanine Chloride (Cl-SubPc) thermally deposited on ITO substrate have been studied using admittance spectroscopic techniques. The I-V and capacitance –frequency (C-F) studies at various bias voltages reveal that the mobility of charge carriers decrease with bias voltage, however the conduction phenomenon still remain hopping in nature. From the differential susceptance curve, the contribution of the Schottky barrier contact in the charge carrier concentration was found to be absent. The mobility of charge carriers have been determined using differential susceptance variation and from the phase of admittance curve. The values obtained in two cases have been found to be in agreement with each other.

  4. Raman Spectroscopic Methods for Classification of Normal and Malignant Hypopharyngeal Tissues: An Exploratory Study

    Directory of Open Access Journals (Sweden)

    Parul Pujary

    2011-01-01

    Full Text Available Laryngeal cancer is more common in males. The present study is aimed at exploration of potential of conventional Raman spectroscopy in classifying normal from a malignant laryngopharyngeal tissue. We have recorded Raman spectra of twenty tissues (aryepiglottic fold using an in-house built Raman setup. The spectral features of mean malignant spectrum suggests abundance proteins whereas spectral features of mean normal spectrum indicate redundancy of lipids. PCA was employed as discriminating algorithm. Both, unsupervised and supervised modes of analysis as well as match/mismatch “limit test” methodology yielded clear classification among tissue types. The findings of this study demonstrate the efficacy of conventional Raman spectroscopy in classification of normal and malignant laryngopharyngeal tissues. A rigorous evaluation of the models with development of suitable fibreoptic probe may enable real-time Raman spectroscopic diagnosis of laryngopharyngeal cancers in future.

  5. Accurate molecular structure and spectroscopic properties for nucleobases: A combined computational - microwave investigation of 2-thiouracil as a case study

    Science.gov (United States)

    Puzzarini, Cristina; Biczysko, Malgorzata; Barone, Vincenzo; Peña, Isabel; Cabezas, Carlos; Alonso, José L.

    2015-01-01

    The computational composite scheme purposely set up for accurately describing the electronic structure and spectroscopic properties of small biomolecules has been applied to the first study of the rotational spectrum of 2-thiouracil. The experimental investigation was made possible thanks to the combination of the laser ablation technique with Fourier Transform Microwave spectrometers. The joint experimental – computational study allowed us to determine accurate molecular structure and spectroscopic properties for the title molecule, but more important, it demonstrates a reliable approach for the accurate investigation of isolated small biomolecules. PMID:24002739

  6. Spectroscopic studies on gallic acid and its azo derivatives and their iron(III) complexes.

    Science.gov (United States)

    Masoud, Mamdouh S; Ali, Alaa E; Haggag, Sawsan S; Nasr, Nessma M

    2014-01-01

    Azo gallic derivatives and their iron(III) complexes were synthesized and characterized. The stereochemistry and the mode of bonding of the complexes were achieved based on elemental analysis, UV-Vis and IR. The thermal behaviors of the complexes were studied. The effect of pH on the electronic absorption spectra of gallic acid and its azo derivatives are discussed. Different spectroscopic methods (molar ratio, straight line method, continuous variation, slope ratio and successive method) are applied for determination of stoichiometry and pK values for the complex formation of gallic acid with iron(III) in aqueous media. Iron(III) complexes of gallic acid is formed with different ratio: 1:1, 1:2, 1:3 and 1:4 (M:L).

  7. Spectroscopic studies on the interaction of fluorescein and safranine T in PC liposomes.

    Science.gov (United States)

    Bozkurt, Ebru; Bayraktutan, Tuğba; Acar, Murat; Toprak, Mahmut

    2013-01-15

    In this study, the fluorescence quenching of fluorescein by safranine T in liposome media had been investigated systematically by fluorescence spectroscopy, UV-vis absorption spectroscopy and fluorescence decay lifetime measurements. The spectroscopic data were analyzed using a Stern-Volmer equation to determine the quenching process. The experimental results showed that the intrinsic fluorescence of fluorescein was strongly quenched by safranine T, and that the quenching mechanism was considered as static quenching by forming a ground-complex. The Stern-Volmer quenching constant Ksv, and the bimolecular quenching constant Kq were estimated. The distances between the donor (fluorescein) and the acceptor (safranine T) were calculated according to the Förster non-radiation energy transfer theory. In addition, the partition coefficient of the safranine T (Kp) in the L-egg lecithin phosphatidylcholine liposomes was also calculated by utilizing the fluorescence quenching.

  8. Raman spectroscopic study on the excystation process in a single unicellular organism amoeba (Acanthamoeba polyphaga).

    Science.gov (United States)

    Lin, Yu-Chung; Perevedentseva, Elena; Cheng, Chia-Liang

    2015-05-01

    An in vivo Raman spectroscopic study of amoeba (Acanthamoeba polyphaga) is presented. The changes of the spectra during the amoeba cyst activation and excystation are analyzed. The spectra show the changes of the relative intensities of bands corresponding to protein, lipid, and carotenoid components during cyst activation. The presence of carotenoids in the amoeba is observed via characteristic Raman bands. These signals in the Raman spectra are intense in cysts but decrease in intensity with cyst activation and exhibit a correlation with the life cycle of amoeba. This work demonstrates the feasibility of using Raman spectroscopy for the detection of single amoeba microorganisms in vivo and for the analysis of the amoeba life activity. The information obtained may have implications for the estimation of epidemiological situations and for the diagnostics and prognosis of the development of amoebic inflammations.

  9. Spectroscopic study; Estudio espectroscopico del PAA con iones de Eu{sup 3+} como material luminescente

    Energy Technology Data Exchange (ETDEWEB)

    Flores, M.; Rodriguez, R. [Departamento de Fisica, Universidad Autonoma Metropolitana Iztapalapa, Mexico D.F. (Mexico); Arroyo, R. [Departamento de Quimica, Universidad Autonoma Metropolitana Iztapalapa, A.P. 55-534, 09340 Mexico D.F. (Mexico)

    1999-07-01

    This work is focused about the spectroscopic properties of a polymer material which consists of Polyacrylic acid (Paa) doped at different concentrations of Europium ions (Eu{sup 3+}). They show that to stay chemically joined with the polymer by a study of Nuclear Magnetic Resonance (NMR) of {sup 1} H, {sup 13} C and Fourier Transform Infrared Spectroscopy (Ft-IR) they present changes in the intensity of signals, just as too when this material is irradiated at {lambda} = 394 nm. In according with the results obtained experimentally in this type of materials it can say that is possible to unify chemically the polymer with this type of cations, as well as, varying the concentration of them, since that these are distributed homogeneously inside the matrix maintaining its optical properties. These materials can be obtained more quickly and easy in solid or liquid phase and they have the best conditions for to make a quantitative analysis. (Author)

  10. Spectroscopic study of jet-cooled indole-3-carbinol by thermal evaporation

    Energy Technology Data Exchange (ETDEWEB)

    Moon, Cheol Joo; Kim, Eun Bin; Min, Ahreum; Ahn, Ahreum; Seong, Yeon Guk; Choi, Myong Yong [Gyeongsang National University, Jinju (Korea, Republic of)

    2016-10-15

    Cruciferous vegetables such as cabbage, kale, broccoli, and cauliflower have relatively high levels of indole-3-carbinol (I3C), which can be used as a possible cancer preventative agent particularly for breast, cervical, colorectal, and other hormone-related cancers. Thus, this naturally occurring substance, I3C, is now being used in dietary supplements. In conclusion, we have succeeded in obtaining the R2PI spectrum of a thermally unstable sample, I3C, by using a thermal buffer (herein, uracil) for the first time. Use of thermal evaporation method for thermally unstable biomolecules using thermal buffers will allow us to explore more gas phase spectroscopic studies for their intrinsic physiological properties in the near future.

  11. Study of targeted-treatment on colon cancer cell via spectroscopic imaging ellipsometry

    Science.gov (United States)

    Chen, Yu-Da; Hsu, Hao Yun; Khaleel, Mai Ibrahim; Chan, Ching-Hsiang; Chang, Yia-Chung; Wu, Chien-Hsun; Wu, Han-Chung

    2017-04-01

    We present the enhancement of targeted treatment on colon cancer cell via microscopic imaging ellipsometry (MIE). All spectroscopic MIE signals on 5μm×5μm area in visible range are captured within the modified Optrel MULTISKOP system. Colon cancer cells are cultured in Bottom-up Millicell EZ SLIDE 4-well structure under the environment (37°C, 10% CO2). Original single colon cancer cell, single colon cancer cell under untargeted-treatment, and single colon cancer cell under targeted-treatment are studied by specular-reflective mode and off-specular scattering mode in this experiment. Some polarization-related and phase-related MIE images are analyzed to reveal the improvement of targeted-treatment by observing changes in specular and off-specular reflectance and absorption.

  12. Electrochemical and Spectroscopic Study on the Interaction of Cytochrome c with Anionic Lipid Vesicles

    Institute of Scientific and Technical Information of China (English)

    JING,Wei-Guo; LIU,Chang-Wei; TANG,Ji-Lin; WU,Zheng-Yan; DONG,Shao-Jun; WANG,Er-kang

    2003-01-01

    The structure and the electron-transfer of cytochrome c binding on the anionic lipid vesicles wrer analyzed by electrochemical and various spectroscopic methods.It was found that upon binding to anionic lipid membrane,the formal potential of cytochrome c shifted 30 mV negtively indicating an easier redox interaction than that in its native state.This is due to the local alteration of the coordination and the heme crevice.The structural perturbation in which a molten globule-like state is formed during binding to anionic lipid vesicles is more important.This study may help to understand the mechanism of the electron-transfer reactions of cytochrome c at the mitochondrial membrane.

  13. Spectroscopic studies of UV irradiated erythrosine B thin films prepared by spin coating technique.

    Science.gov (United States)

    Zeyada, H M; El-Mallah, H M; Atwee, T; El-Damhogi, D G

    2017-05-15

    The spectroscopic studies of erythrosine B thin films manufactured by the spin coating technique have been presented. The spectra of infrared absorption allow characterization of vibrational modes for erythrosine B in powder form, pristine and UV irradiated thin films. The absorption spectra recorded in UV-vis-NIR for pristine films of erythrosine B display two main bands. UV irradiation on erythrosine B films decreased absorbance over the spectra. Indirect allowed transition with optical energy gap of 2.57eV is observed in pristine films. UV irradiation introduced structural defects and decreased optical band gap. Some of the optical absorption parameters and their relation to UV irradiation times, namely molar extinction coefficient (ε), electronic dipole strength (q(2)), and oscillator strength (f), of the principal optical transitions have also been evaluated.

  14. Raman spectroscopic study on the excystation process in a single unicellular organism amoeba (Acanthamoeba polyphaga)

    Science.gov (United States)

    Lin, Yu-Chung; Perevedentseva, Elena; Cheng, Chia-Liang

    2015-05-01

    An in vivo Raman spectroscopic study of amoeba (Acanthamoeba polyphaga) is presented. The changes of the spectra during the amoeba cyst activation and excystation are analyzed. The spectra show the changes of the relative intensities of bands corresponding to protein, lipid, and carotenoid components during cyst activation. The presence of carotenoids in the amoeba is observed via characteristic Raman bands. These signals in the Raman spectra are intense in cysts but decrease in intensity with cyst activation and exhibit a correlation with the life cycle of amoeba. This work demonstrates the feasibility of using Raman spectroscopy for the detection of single amoeba microorganisms in vivo and for the analysis of the amoeba life activity. The information obtained may have implications for the estimation of epidemiological situations and for the diagnostics and prognosis of the development of amoebic inflammations.

  15. Laser Raman and ac impedance spectroscopic studies of PVA: NH4NO3 polymer electrolyte.

    Science.gov (United States)

    Hema, M; Selvasekarapandian, S; Hirankumar, G; Sakunthala, A; Arunkumar, D; Nithya, H

    2010-01-01

    Ion conducting polymer electrolyte PVA:NH(4)NO(3) has been prepared by solution casting technique and characterized using XRD, Raman and ac impedance spectroscopic analyses. The amorphous nature of the polymer films has been confirmed by XRD and Raman spectroscopy. An insight into the deconvoluted Raman peaks of upsilon(1) vibration of NO(3)(-) anion for the polymer electrolyte reveals the dominancy of ion aggregates at higher NH(4)NO(3) concentration. From the ac impedance studies, the highest ion conductivity at 303 K has been found to be 7.5x10(-3)Scm(-1) for 80PVA:20NH(4)NO(3). The conductivity of the polymer electrolytes has been found to depend on the degree of dissociation of the salt in the host polymer matrix. The combination of the above-mentioned analyses has proven worth while and in fact necessary in order to achieve better understanding of these complex systems.

  16. Spectroscopic and theoretical study of the o-vanillin hydrazone of the mycobactericidal drug isoniazid

    Science.gov (United States)

    González-Baró, Ana C.; Pis-Diez, Reinaldo; Parajón-Costa, Beatriz S.; Rey, Nicolás A.

    2012-01-01

    A complete and detailed study of the hydrazone obtained from condensation of antituberculous isoniazid (hydrazide of the isonicotinic acid, INH) and o-vanillin (2-hydroxy-3-methoxybenzaldehyde, o-HVa) is performed. It includes structural and spectroscopic analyses, comparing experimental and theoretical results. The compound was obtained as a chloride of the pyridinic salt (INHOVA +Cl -) but it will be referred as INHOVA for the sake of simplicity. The conformational space was searched and optimized geometries were determined both in gas phase and including solvent effects. Vibrational (IR and Raman), electronic and NMR spectra were registered and assigned with the help of computational methods based on the Density Functional Theory. Isoniazid hydrazones are good candidates for therapeutic agents against tuberculosis with conserved efficiency and lower toxicity and resistance than parent INH.

  17. Raman spectroscopic study of “The Malatesta”: A Renaissance painting?

    Science.gov (United States)

    Edwards, Howell G. M.; Vandenabeele, Peter; Benoy, Timothy J.

    2015-02-01

    Raman spectroscopic analysis of the pigments on an Italian painting described as a "Full Length Portrait of a Gentleman", known also as the "Malatesta", and attributed to the Renaissance period has established that these are consistent with the historical research provenance undertaken earlier. Evidence is found for the early 19th Century addition of chrome yellow to highlighted yellow ochre areas in comparison with a similar painting executed in 1801 by Sir Thomas Lawrence of John Kemble in the role of Hamlet, Prince of Denmark. The Raman data are novel in that no analytical studies have previously been made on this painting and reinforces the procedure whereby scientific analyses are accompanied by parallel historical research.

  18. Discovery and spectroscopic study of the massive Galactic cluster Mercer 81

    CERN Document Server

    de la Fuente, Diego; Davies, Ben; Figer, Donald F

    2012-01-01

    During the last decade, hundreds of young massive cluster candidates have been detected in the disk of the Milky Way. We investigate one of these candidates, Mercer 81, which was discovered through a systematic search for stellar overdensities, with follow-up NICMOS/HST infrared narrow-band photometry to find emission-line stars and confirm it as a massive cluster. Surprisingly, the brightest stars turned out to be a chance alignment of foreground stars, while a real massive cluster was found among some fainter stars in the field. From a first spectroscopic study of four emission-line stars (ISAAC/VLT), it follows that Mercer 81 is a very massive young cluster, placed at the far end of the Galactic bar. Additionally, in this work we present some unpublished spectra from a follow-up observation program which confirm that the cluster hosts several Nitrogen-rich Wolf-Rayet stars (WN) and blue supergiants.

  19. Spectroscopic ellipsometry studies of as-prepared and annealed CdS:O thin films

    Energy Technology Data Exchange (ETDEWEB)

    Khalilova, Khuraman; Hasanov, Ilham; Mamedov, Nazim [Institute of Physics, Azerbaijan National Academy of Sciences, 1143 Baku (Azerbaijan); Shim, YongGu [Department of Physics and Electronics, Graduate School of Engineering, Osaka Prefecture University, Sakai 599-8531 (Japan); Asaba, Ryo; Wakita, Kazuki [Department of Electronics and Computer Engineering, Chiba Institute of Technology, Chiba 275-0016 (Japan)

    2015-06-15

    Cadmium sulfide thin films on soda lime substrates were obtained by rf-magnetron sputtering in argon-oxygen atmosphere. As-prepared and vacuum annealed films were then studied by spectroscopic ellipsometry at room temperature over photon energy range from 0.5 to 6 eV. The obtained ellipsometric data were treated using optical dispersion models based on Gaussian type oscillators. Dielectric function of oxygen-free films, as well as those obtained under 3% of O/Ar partial pressure was reliably restored. At the same time, dielectric function obtained for 5% CdS:O can be regarded only as an average over several materials since our XPS examination disclosed presence of several compounds in thin films deposited at O/Ar ratios higher than 3%. (copyright 2015 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  20. Spectroscopic studies of the interactions between β-lactoglobulin and bovine submaxillary mucin

    DEFF Research Database (Denmark)

    Celebioglu, Hilal Yilmaz; Guðjónsdóttir, María; Meier, Sebastian

    2015-01-01

    The structural changes occurring during the interaction between β-lactoglobulin (BLG), the major whey protein, and bovine submaxillary mucin (BSM), a major salivary protein, were studied using high and low field Nuclear Magnetic Resonance (NMR), Dynamic Light Scattering (DLS), and Circular...... Dichroism (CD) spectroscopy. The zeta potentials of the proteins were also measured to provide information on the role of electrostatic forces in the interaction. The ratio between BLG and BSM was 1:1, and pH was adjusted to 3.0, 5.0 and 7.4 at room temperature. These spectroscopic results suggested...... between the two proteins can thus be concluded to be mostly of hydrophilic origin. Moreover, low field NMR measurements showed a decrease in transverse relaxation times in the mixture compared to the pure BLG and buffer solutions. This is possibly connected to fewer hydrophilic binding sites available...

  1. Application of spectroscopic techniques to the study of illuminated manuscripts: A survey

    Energy Technology Data Exchange (ETDEWEB)

    Pessanha, S.; Manso, M.; Carvalho, M.L., E-mail: luisa@cii.fc.ul.pt

    2012-05-15

    This work focused on the application of the most relevant spectroscopic techniques used for the characterization of illuminated manuscripts. The historical value of these unique and invaluable artworks, together with the increased awareness concerning the conservation of cultural heritage, prompted the application of analytical techniques to the study of these illuminations. This is essential for the understanding of the artist's working methods, which aids conservation-restoration. The characterization of the pigments may also help assign a probable date to the manuscript. For these purposes, the spectroscopic techniques used so far include those that provide information on the elemental content: X-ray fluorescence, total reflection X-ray fluorescence and scanning electron microscopy coupled with energy-dispersive spectroscopy and laser-induced breakdown spectroscopy. Complementary techniques, such as X-ray diffraction, Fourier transform infrared and Raman spectroscopy, reveal information regarding the compounds present in the samples. The techniques, suitability, technological evolution and development of high-performance detectors, as well as the possibility of microanalysis and the higher sensitivity of the equipment, will also be discussed. Furthermore, issues such as the necessity of sampling, the portability of the equipment and the overall advantages and disadvantages of different techniques will be analyzed. - Highlights: Black-Right-Pointing-Pointer The techniques used for studying illuminated manuscripts are described and compared. Black-Right-Pointing-Pointer For in situ, non-destructive analysis the most suitable technique is EDXRF. Black-Right-Pointing-Pointer For quantitative analysis TXRF is more appropriate. Black-Right-Pointing-Pointer Raman spectroscopy is mostly used for pigments identification. Black-Right-Pointing-Pointer FTIR was used for the characterization of binders and parchment.

  2. Spectroscopic Ellipsometry Studies of n-i-p Hydrogenated Amorphous Silicon Based Photovoltaic Devices

    Directory of Open Access Journals (Sweden)

    Laxmi Karki Gautam

    2016-02-01

    Full Text Available Optimization of thin film photovoltaics (PV relies on characterizing the optoelectronic and structural properties of each layer and correlating these properties with device performance. Growth evolution diagrams have been used to guide production of materials with good optoelectronic properties in the full hydrogenated amorphous silicon (a-Si:H PV device configuration. The nucleation and evolution of crystallites forming from the amorphous phase were studied using in situ near-infrared to ultraviolet spectroscopic ellipsometry during growth of films prepared as a function of hydrogen to reactive gas flow ratio R = [H2]/[SiH4]. In conjunction with higher photon energy measurements, the presence and relative absorption strength of silicon-hydrogen infrared modes were measured by infrared extended ellipsometry measurements to gain insight into chemical bonding. Structural and optical models have been developed for the back reflector (BR structure consisting of sputtered undoped zinc oxide (ZnO on top of silver (Ag coated glass substrates. Characterization of the free-carrier absorption properties in Ag and the ZnO + Ag interface as well as phonon modes in ZnO were also studied by spectroscopic ellipsometry. Measurements ranging from 0.04 to 5 eV were used to extract layer thicknesses, composition, and optical response in the form of complex dielectric function spectra (ε = ε1 + iε2 for Ag, ZnO, the ZnO + Ag interface, and undoped a-Si:H layer in a substrate n-i-p a-Si:H based PV device structure.

  3. Mechanisms in Ruthenium(II) photochemistry and Iron(III) catalyzed oxidations : Photochemical, Electrochemical and Spectroscopic studies

    NARCIS (Netherlands)

    Unjaroen, Duenpen

    2017-01-01

    In this thesis, photochemical, electrochemical and spectroscopic studies of Ru(II), Fe(II), and Fe(III) complexes are described. The overall goal in this studies was to understanding process that occur during oxidation catalysis and photo irradiation and especially the changes in the structure that

  4. Coupled cluster study of spectroscopic constants of ground states of heavy rare gas dimers with spin-orbit interaction

    Science.gov (United States)

    Tu, Zhe-Yan; Wang, Wen-Liang; Li, Ren-Zhong; Xia, Cai-Juan; Li, Lian-Bi

    2016-07-01

    The CCSD(T) approach based on two-component relativistic effective core potential with spin-orbit interaction just included in coupled cluster iteration is adopted to study the spectroscopic constants of ground states of Kr2, Xe2 and Rn2 dimers. The spectroscopic constants have significant basis set dependence. Extrapolation to the complete basis set limit provides the most accurate values. The spin-orbit interaction hardly affects the spectroscopic constants of Kr2 and Xe2. However, the equilibrium bond length is shortened about 0.013 Å and the dissociation energy is augmented about 18 cm-1 by the spin-orbit interaction for Rn2 in the complete basis set limit.

  5. Biochemical activity of a fluorescent dye rhodamine 6G: Molecular modeling, electrochemical, spectroscopic and thermodynamic studies.

    Science.gov (United States)

    Al Masum, Abdulla; Chakraborty, Maharudra; Ghosh, Soumen; Laha, Dipranjan; Karmakar, Parimal; Islam, Md Maidul; Mukhopadhyay, Subrata

    2016-11-01

    Interaction of CT DNA with Rhodamine 6G (R6G) has been studied using molecular docking, electrochemical, spectroscopic and thermodynamic methods. From the study, it was illustrated that Rhodamine 6G binds to the minor groove of CT DNA. The binding was cooperative in nature. Circular voltametric study showed significant change in peak current and peak potential due to complexation. All the studies showed that the binding constant was in the order of 10(6)M(-1). Circular dichroic spectra showed significant conformational change on binding and DNA unwind during binding. Thermodynamic study showed that binding was favored by negative enthalpy and positive entropy change. From thermodynamic study it was also observed that several positive and negative free energies played significant role during binding and the unfavorable conformational free energy change was overcame by highly negative hydrophobic and salt dependent free energy changes. The experimental results were further validated using molecular docking study and the effect of structure on binding has been studied theoretically. From docking study it was found that the hydrophobic interaction and hydrogen bonds played a significant role during binding. The dye was absorbed by cell and this phenomenon was studied using fluorescent microscope. Cell survivability test showed that the dye active against Human Breast Cancer cells MDA-MB 468. ROS study showed that the activity is due to the production of reactive oxygen.

  6. Studies of multiple stellar systems - IV. The triple-lined spectroscopic system Gliese 644

    Science.gov (United States)

    Mazeh, Tsevi; Latham, David W.; Goldberg, Elad; Torres, Guillermo; Stefanik, Robert P.; Henry, Todd J.; Zucker, Shay; Gnat, Orly; Ofek, Eran O.

    2001-07-01

    We present a radial velocity study of the triple-lined system Gliese 644 and derive spectroscopic elements for the inner and outer orbits with periods of 2.9655 and 627d. We also utilize old visual data, as well as modern speckle and adaptive optics observations, to derive a new astrometric solution for the outer orbit. These two orbits together allow us to derive masses for each of the three components in the system: MA=0.410+/-0.028 (6.9 per cent), MBa=0.336+/-0.016 (4.7 per cent), and MBb=0.304+/-0.014 (4.7 per cent)Msolar. We suggest that the relative inclination of the two orbits is very small. Our individual masses and spectroscopic light ratios for the three M stars in the Gliese 644 system provide three points for the mass-luminosity relation near the bottom of the main sequence, where the relation is poorly determined. These three points agree well with theoretical models for solar metallicity and an age of 5Gyr. Our radial velocities for Gliese 643 and vB 8, two common proper motion companions of Gliese 644, support the interpretation that all five M stars are moving together in a physically bound group. We discuss possible scenarios for the formation and evolution of this configuration, such as the formation of all five stars in a sequence of fragmentation events leading directly to the hierarchical configuration now observed, versus formation in a small N cluster with subsequent dynamical evolution into the present hierarchical configuration.

  7. Spectroscopic and molecular docking studies on the interaction of troxerutin with DNA.

    Science.gov (United States)

    Subastri, A; Ramamurthy, C H; Suyavaran, A; Mareeswaran, R; Lokeswara Rao, P; Harikrishna, M; Suresh Kumar, M; Sujatha, V; Thirunavukkarasu, C

    2015-01-01

    Troxerutin (TXER) is a derivative of naturally occurring bioflavonoid rutin. It possesses different biological activities in rising clinical world. The biological activity possessed by most of the drugs mainly targets on macromolecules. Hence, in the current study we have examined the interaction mechanism of TXER with calf thymus DNA (CT-DNA) by using various spectroscopic methods, isothermal titration calorimetry (ITC) and molecular docking studies. Further, DNA cleavage study was carried out to find the DNA protection activity of TXER. UV-absorption and emission spectroscopy showed low binding constant values via groove binding. Circular dichroism study indicates that TXER does not modify native B-form of DNA, and it retains the native B-conformation. Furthermore, no effective positive potential peak shift was observed in TXER-DNA complex during electrochemical analysis by which it represents an interaction of TXER with DNA through groove binding. Molecular docking study showed thymine guanine based interaction with docking score -7.09 kcal/mol. This result was compared to experimental ITC value. The DNA cleavage study illustrates that TXER does not cause any DNA damage as well as TXER showed DNA protection against hydroxyl radical induced DNA damage. From this study, we conclude that TXER interacts with DNA by fashion of groove binding.

  8. Eastern Renewable Generation Integration Study

    Energy Technology Data Exchange (ETDEWEB)

    Bloom, Aaron [National Renewable Energy Lab. (NREL), Golden, CO (United States); Townsend, Aaron [National Renewable Energy Lab. (NREL), Golden, CO (United States); Palchak, David [National Renewable Energy Lab. (NREL), Golden, CO (United States); Novacheck, Joshua [National Renewable Energy Lab. (NREL), Golden, CO (United States); King, Jack [RePPAE LLC, Wexford, PA (United States); Barrows, Clayton [National Renewable Energy Lab. (NREL), Golden, CO (United States); Ibanez, Eduardo [GE Energy, Denver, CO (United States); O' Connell, Matthew [National Renewable Energy Lab. (NREL), Golden, CO (United States); Jordan, Gary [GE Energy, Denver, CO (United States); Roberts, Billy [National Renewable Energy Lab. (NREL), Golden, CO (United States); Draxl, Caroline [National Renewable Energy Lab. (NREL), Golden, CO (United States); Gruchalla, Kenny [National Renewable Energy Lab. (NREL), Golden, CO (United States)

    2016-08-01

    The Eastern Interconnection (EI) is one of the largest power systems in the world, and its size and complexity have historically made it difficult to study in high levels of detail in a modeling environment. In order to understand how this system might be impacted by high penetrations (30% of total annual generation) of wind and solar photovoltaic (PV) during steady state operations, the National Renewable Energy Laboratory (NREL) and the U.S. Department of Energy (DOE) conducted the Eastern Renewable Generation Integration Study (ERGIS). This study investigates certain aspects of the reliability and economic efficiency problem faced by power system operators and planners. Specifically, the study models the ability to meet electricity demand at a 5-minute time interval by scheduling resources for known ramping events, while maintaining adequate reserves to meet random variation in supply and demand, and contingency events. To measure the ability to meet these requirements, a unit commitment and economic dispatch (UC&ED) model is employed to simulate power system operations. The economic costs of managing this system are presented using production costs, a traditional UC&ED metric that does not include any consideration of long-term fixed costs. ERGIS simulated one year of power system operations to understand regional and sub-hourly impacts of wind and PV by developing a comprehensive UC&ED model of the EI. In the analysis, it is shown that, under the study assumptions, generation from approximately 400 GW of combined wind and PV capacity can be balanced on the transmission system at a 5-minute level. In order to address the significant computational burdens associated with a model of this detail we apply novel computing techniques to dramatically reduce simulation solve time while simultaneously increasing the resolution and fidelity of the analysis. Our results also indicate that high penetrations of wind and PV (collectively variable generation (VG

  9. Combined study of biphasic and zero-order release formulations with dissolution tests and ATR-FTIR spectroscopic imaging.

    Science.gov (United States)

    Wray, Patrick; Li, Jing; Li, Ling Qiao; Kazarian, Sergei G

    2014-07-01

    In this study of multi-layer tablets, the dissolution of biphasic and zero-order release formulations has been studied primarily using attenuated total reflection-Fourier transform infrared (ATR-FTIR) spectroscopic imaging as well as UV-Vis detection of dissolved drug in the effluent stream and USP dissolution testing. Bilayer tablets, containing the excipients microcrystalline cellulose (MCC) and glucose, were used for biphasic release with nicotinamide and buflomedil as model drugs. ATR-FTIR spectroscopic imaging showed the changing component distributions during dissolution. Further experiments studied monolithic and barrier-layered tablets containing hydroxypropyl methylcellulose, MCC and buflomedil dissolving in a USP I apparatus. These data were compared with UV-Vis dissolution profiles obtained online with the ATR flow-through cell. ATR-FTIR imaging data of the biphasic formulations demonstrated that the drug release was affected by excipient ratios and effects such as interference between tablet sections. Tablets placed in the ATR-FTIR flow-through cell exhibited zero-order UV-Vis dissolution profile data at high flow rates, similar to barrier-layered formulations studied using the USP I apparatus. ATR-FTIR spectroscopic imaging provided information regarding the dissolution mechanisms in multi-layer tablets which could assist formulation development. The ability to relate data from USP dissolution tests with that from the ATR-FTIR flow-through cell could help spectroscopic imaging complement dissolution methods used in the industry.

  10. Study of interaction of butyl p-hydroxybenzoate with human serum albumin by molecular modeling and multi-spectroscopic method

    Energy Technology Data Exchange (ETDEWEB)

    Wang Qin, E-mail: wqing07@lzu.c [Department of Chemistry, Lanzhou University, Lanzhou 730000 (China); Zhang Yaheng, E-mail: zhangyah04@lzu.c [Department of Chemistry, Lanzhou University, Lanzhou 730000 (China); Sun Huijun, E-mail: sun.hui.jun-04@163.co [Department of Chemistry, Lanzhou University, Lanzhou 730000 (China); Chen Hongli, E-mail: hlchen@lzu.edu.c [Department of Chemistry, Lanzhou University, Lanzhou 730000 (China); Chen Xingguo, E-mail: chenxg@lzu.edu.c [Department of Chemistry, Lanzhou University, Lanzhou 730000 (China)

    2011-02-15

    Study of the interaction between butyl p-hydroxybenzoate (butoben) and human serum albumin (HSA) has been performed by molecular modeling and multi-spectroscopic method. The interaction mechanism was predicted through molecular modeling first, then the binding parameters were confirmed using a series of spectroscopic methods, including fluorescence spectroscopy, UV-visible absorbance spectroscopy, circular dichroism (CD) spectroscopy and Fourier transform infrared (FT-IR) spectroscopy. The thermodynamic parameters of the reaction, standard enthalpy {Delta}H{sup 0} and entropy {Delta}S{sup 0}, have been calculated to be -29.52 kJ mol{sup -1} and -24.23 J mol{sup -1} K{sup -1}, respectively, according to the Van't Hoff equation, which suggests the van der Waals force and hydrogen bonds are the predominant intermolecular forces in stabilizing the butoben-HSA complex. Results obtained by spectroscopic methods are consistent with that of the molecular modeling study. In addition, alteration of secondary structure of HSA in the presence of butoben was evaluated using the data obtained from UV-visible absorbance, CD and FT-IR spectroscopies. - Research highlights: The interaction between butyl p-hydroxybenzoate with HSA has been investigated for the first time. Molecular modeling study can provide theoretical direction for experimental design. Multi-spectroscopic method can provide the binding parameters and thermodynamic parameters. These results are important for food safety and human health when using parabens as a preservative.

  11. Field, laboratory, and X-ray absorption spectroscopic studies of mercury accumulation by water hyacinths.

    Science.gov (United States)

    Riddle, Sarah G; Tran, Huy H; Dewitt, Jane G; Andrews, Joy C

    2002-05-01

    We have studied water hyacinth (Eichhornia crassipes), a non-native nuisance plant found in the in San Francisco Bay Delta region, for its potential to phytoremediate mercury. Mercury is a common contaminant in San Francisco Bay Area waters because of gold mining activities. In this study, speciation of mercury in hyacinth roots and shoots, rates of mercury uptake by hyacinths in the laboratory, and mercury levels near the Big Break Region in the Delta were studied. In the speciation studies, Hg L3 edge X-ray absorption spectroscopic analysis of Hg model compounds and water hyacinth roots and shoots revealed that Hg was initially bound ionically to oxygen ligands in roots, most likely to carboxylate groups, and was bound covalently to sulfur groups in shoots. In laboratory uptake studies, we found that water hyacinths grown in 1 ppm Hg and one-quarter strength Hoagland's solution accumulated a maximum of 0.20 ppm in shoots and 16.0 ppm in roots, both reaching maximum concentrations after approximately 16 days. Mercury concentrations were found to be 0.26 +/- 0.20 ppm in the water and 0.86 +/- 1.70 ppm in sediment at Big Break. It was proposed that water hyacinths have the potential to phytoremediate mercury in the water at Big Break if the current herbicide treatments are replaced by physical removal.

  12. Spectroscopic studies on diamond like carbon films synthesized by pulsed laser ablation

    Energy Technology Data Exchange (ETDEWEB)

    Panda, Madhusmita; Krishnan, R., E-mail: krish@igcar.gov.in; Ravindran, T. R.; Das, Arindam; Mangamma, G.; Dash, S.; Tyagi, A. K. [Material Science Group, Indira Gandhi Centre for Atomic Research, Kalpakkam - 603102, Tamil Nadu (India)

    2016-05-23

    Hydrogen free Diamond like Carbon (DLC) thin films enriched with C-C sp{sup 3} bonding were grown on Si (111) substrates at laser pulse energies varying from 100 to 400 mJ (DLC-100, DLC-200, DLC-300, DLC-400), by Pulsed Laser Ablation (PLA) utilizing an Nd:YAG laser operating at fundamental wavelength. Structural, optical and morphological evolutions as a function of laser pulse energy were studied by micro Raman, UV-Vis spectroscopic studies and Atomic Force Microscopy (AFM), respectively. Raman spectra analysis provided critical clues for the variation in sp{sup 3} content and optical energy gap. The sp{sup 3} content was estimated using the FWHM of the G peak and found to be in the range of 62-69%. The trend of evolution of sp{sup 3} content matches well with the evolution of I{sub D}/I{sub G} ratio with pulse energy. UV-Vis absorption study of DLC films revealed the variation of optical energy gap with laser pulse energy (1.88 – 2.23 eV), which matches well with the evolution of G-Peak position of the Raman spectra. AFM study revealed that roughness, size and density of particulate in DLC films increase with laser pulse energy.

  13. Binding of phenazinium dye safranin T to polyriboadenylic acid: spectroscopic and thermodynamic study.

    Science.gov (United States)

    Pradhan, Ankur Bikash; Haque, Lucy; Roy, Snigdha; Das, Suman

    2014-01-01

    Here, we report results from experiments designed to explore the association of the phenazinium dye safranin T (ST, 3,7-diamino-2,8-dimethyl-5-phenylphenazinium chloride) with single and double stranded form of polyriboadenylic acid (hereafter poly-A) using several spectroscopic techniques. We demonstrate that the dye binds to single stranded polyriboadenylic acid (hereafter ss poly-A) with high affinity while it does not interact at all with the double stranded (ds) form of the polynucleotide. Fluorescence and absorption spectral studies reveal the molecular aspects of binding of ST to single stranded form of the polynucleotide. This observation is also supported by the circular dichroism study. Thermodynamic data obtained from temperature dependence of binding constant reveals that association is driven by negative enthalpy change and opposed by negative entropy change. Ferrocyanide quenching studies have shown intercalative binding of ST to ss poly-A. Experiments on viscosity measurements confirm the binding mode of the dye to be intercalative. The effect of [Na⁺] ion concentration on the binding process suggests the role of electrostatic forces in the complexation. Present studies reveal the utility of the dye in probing nucleic acid structure.

  14. Binding of phenazinium dye safranin T to polyriboadenylic acid: spectroscopic and thermodynamic study.

    Directory of Open Access Journals (Sweden)

    Ankur Bikash Pradhan

    Full Text Available Here, we report results from experiments designed to explore the association of the phenazinium dye safranin T (ST, 3,7-diamino-2,8-dimethyl-5-phenylphenazinium chloride with single and double stranded form of polyriboadenylic acid (hereafter poly-A using several spectroscopic techniques. We demonstrate that the dye binds to single stranded polyriboadenylic acid (hereafter ss poly-A with high affinity while it does not interact at all with the double stranded (ds form of the polynucleotide. Fluorescence and absorption spectral studies reveal the molecular aspects of binding of ST to single stranded form of the polynucleotide. This observation is also supported by the circular dichroism study. Thermodynamic data obtained from temperature dependence of binding constant reveals that association is driven by negative enthalpy change and opposed by negative entropy change. Ferrocyanide quenching studies have shown intercalative binding of ST to ss poly-A. Experiments on viscosity measurements confirm the binding mode of the dye to be intercalative. The effect of [Na⁺] ion concentration on the binding process suggests the role of electrostatic forces in the complexation. Present studies reveal the utility of the dye in probing nucleic acid structure.

  15. Electronic properties of diphenyl-s-tetrazine and some related oligomers. An spectroscopic and theoretical study

    Energy Technology Data Exchange (ETDEWEB)

    Moral, Monica; Garcia, Gregorio [Departamento de Quimica Fisica y Analitica, Facultad de Ciencias Experimentales, Universidad de Jaen, Campus las Lagunillas, E23071 Jaen (Spain); Penas, Antonio [Departamento de Quimica Inorganica y Organica, Facultad de Ciencias Experimentales, Universidad de Jaen, Campus las Lagunillas, E23071 Jaen (Spain); Garzon, Andres; Granadino-Roldan, Jose M. [Departamento de Quimica Fisica y Analitica, Facultad de Ciencias Experimentales, Universidad de Jaen, Campus las Lagunillas, E23071 Jaen (Spain); Melguizo, Manuel [Departamento de Quimica Inorganica y Organica, Facultad de Ciencias Experimentales, Universidad de Jaen, Campus las Lagunillas, E23071 Jaen (Spain); Fernandez-Gomez, Manuel, E-mail: mfg@ujaen.es [Departamento de Quimica Fisica y Analitica, Facultad de Ciencias Experimentales, Universidad de Jaen, Campus las Lagunillas, E23071 Jaen (Spain)

    2012-10-26

    Highlights: Black-Right-Pointing-Pointer We study properties of Ph{sub 2}Tz and (PhTz){sub n}Ph as candidates for organic electronics. Black-Right-Pointing-Pointer The synthesis of Ph{sub 2}Tz was performed through a modified Pinner-type reaction. Black-Right-Pointing-Pointer IR/Raman spectra allowed to conclude that Ph{sub 2}Tz is nearly planar in liquid phase. Black-Right-Pointing-Pointer Electronic structure was studied by UV-Vis/TD-DFT methods in different solvents. Black-Right-Pointing-Pointer Bandgap, E{sub LUMO}, electron mobility predict some n-type character for limit polymer. -- Abstract: This work presents a theoretical and spectroscopic study on the electronic and structural properties of the diphenyl-s-tetrazine molecule (Ph{sub 2}Tz) and some oligomeric derivatives. Ph{sub 2}Tz was synthesized through a variation of Pinner-type reaction which uses N-acetylcysteine as catalyst. Insight into the structure and electronic properties of the title compound was obtained through IR, Raman, UV-Vis spectra in different solvents, and theoretical calculations. Theoretical studies have been extended to different n-mers derivatives up to an ideal molecular wire through the oligomeric approximation, predicting this way electronic properties such as LUMO energy levels, electron affinity and reorganization energy in order to assess their possible applications in molecular electronics.

  16. UV-visible and (1)H-(15)N NMR spectroscopic studies of colorimetric thiosemicarbazide anion sensors.

    Science.gov (United States)

    Farrugia, Kristina N; Makuc, Damjan; Podborska, Agnieszka; Szaciłowski, Konrad; Plavec, Janez; Magri, David C

    2015-02-14

    Four model thiosemicarbazide anion chemosensors containing three N-H bonds, substituted with phenyl and/or 4-nitrophenyl units, were synthesised and studied for their anion binding abilities with hydroxide, fluoride, acetate, dihydrogen phosphate and chloride. The anion binding properties were studied in DMSO and 9 : 1 DMSO-H2O by UV-visible absorption and (1)H/(13)C/(15)N NMR spectroscopic techniques and corroborated with DFT studies. Significant changes were observed in the UV-visible absorption spectra with all anions, except for chloride, accompanied by dramatic colour changes visible to the naked eye. These changes were determined to be due to the deprotonation of the central N-H proton and not due to hydrogen bonding based on (1)H/(15)N NMR titration studies with acetate in DMSO-d6-0.5% water. Direct evidence for deprotonation was confirmed by the disappearance of the central thiourea proton and the formation of acetic acid. DFT and charge distribution calculations suggest that for all four compounds the central N-H proton is the most acidic. Hence, the anion chemosensors operate by a deprotonation mechanism of the central N-H proton rather than by hydrogen bonding as is often reported.

  17. Sneezes, gasps and yawns in the evolution of Cataclsmic Variables: a spectroscopic study of winds

    Science.gov (United States)

    Kafka, Stella; Honeycutt, R. Kent; Hoard, Don

    2008-02-01

    Cataclysmic variables (CVs) sometimes show evidence for bi-polar winds arising from the accretion process. These winds carry away mass and angular momentum, likely affecting the evolution of the system. For the most part, it has only been possible to study such winds by means of the P Cygni profiles seen in space-UV resonance lines. However, we have found that a number of CVs show wind lines in the optical region of the spectrum, providing the opportunity for ground-based study of changes in the wind to determine its origin, time scales, kinematics, and geometry. Distinct differences in the behaviors of singlet and triplet He I lines provide a means to distinguish wind and disk components; however we know very little about the secular and orbital changes in the winds, or the types of CVs in which winds occur. This proposal is to enrich our on- going spectroscopic program studying for P Cygni profiles in the He I triplet lines. These data will reveal the kinds of CVs that have winds and how often winds appear, information critical to understanding if such winds contribute to the angular momentum loss that drives CV evolution.

  18. Spectroscopic studies on sidewall carboxylic acid functionalization of multi-walled carbon nanotubes with valine

    Science.gov (United States)

    Deborah, M.; Jawahar, A.; Mathavan, T.; Dhas, M. Kumara; Benial, A. Milton Franklin

    2015-03-01

    The valine functionalized multi-walled carbon nanotubes (MWCNTS) were prepared and characterized by using XRD, UV-Vis, FT-IR, EPR, SEM, and EDX, spectroscopic techniques. The enhanced XRD peak (0 0 2) intensity was observed for valine functionalized MWCNTs compared with oxidized MWCNTs, which is likely due to sample purification by acid washing. UV-Vis study shows the formation of valine functionalized MWCNTs. FT-IR study confirms the presence of functional groups of oxidized MWCNTs and valine functionalized MWCNTs. The ESR line shape analysis indicates that the observed EPR line shape is a Gaussian line shape. The g-values indicate that the systems are isotropic in nature. The morphology study was carried out for oxidized MWCNTs and valine functionalized MWCNTs by using SEM. The EDX spectra revealed that the high purity of oxidized MWCNTs and valine functionalized MWCNTs. The functionalization has been chosen because, functionalization of CNTs with amino acids makes them soluble and biocompatible. Thus, they have potential applications in the field of biosensors and targeted drug delivery.

  19. Spectroscopic studies on sidewall carboxylic acid functionalization of multi-walled carbon nanotubes with valine.

    Science.gov (United States)

    Deborah, M; Jawahar, A; Mathavan, T; Dhas, M Kumara; Benial, A Milton Franklin

    2015-03-15

    The valine functionalized multi-walled carbon nanotubes (MWCNTS) were prepared and characterized by using XRD, UV-Vis, FT-IR, EPR, SEM, and EDX, spectroscopic techniques. The enhanced XRD peak (002) intensity was observed for valine functionalized MWCNTs compared with oxidized MWCNTs, which is likely due to sample purification by acid washing. UV-Vis study shows the formation of valine functionalized MWCNTs. FT-IR study confirms the presence of functional groups of oxidized MWCNTs and valine functionalized MWCNTs. The ESR line shape analysis indicates that the observed EPR line shape is a Gaussian line shape. The g-values indicate that the systems are isotropic in nature. The morphology study was carried out for oxidized MWCNTs and valine functionalized MWCNTs by using SEM. The EDX spectra revealed that the high purity of oxidized MWCNTs and valine functionalized MWCNTs. The functionalization has been chosen because, functionalization of CNTs with amino acids makes them soluble and biocompatible. Thus, they have potential applications in the field of biosensors and targeted drug delivery.

  20. Spectroscopic study of humic acids fractionated by means of tangential ultrafiltration

    Science.gov (United States)

    Francioso, O.; Sánchez-Cortés, S.; Casarini, D.; Garcia-Ramos, J. V.; Ciavatta, C.; Gessa, C.

    2002-05-01

    Different chemical and spectroscopic techniques—diffuse reflectance infrared Fourier transform (DRIFT), surface-enhanced Raman spectroscopy (SERS), and 1H, 13C nuclear magnetic resonance (NMR) have been applied to investigate a peat humic acid (HA) separated by tangential ultrafiltration into different nominal molecular weight (NMW) fractions. Each fraction analyzed showed a characteristic DRIFT and NMR pattern. High nominal molecular weight fractions were mainly characterized by long chains of methyl and methylene groups and poorly substituted aromatic rings, while in low nominal molecular weight fractions (L-NMW), phenolic and oxygen-containing groups were predominant. A comparative study on fractions before and after treatment with 0.5 M HCl was carried out. Purified fractions showed either an increase in the carboxylate and phenolic OH groups or an improvement in signal-to-noise ratio of their NMR spectra. The SERS study of NMW fractions allowed significative information on structure and conformation of these fractions. In particular, L-NMW fractions showed a great structural modification, when different alkaline extractants or treatment with HCl were used. Humic-like substances obtained by catechol and gallic acid polymerization on metal surface were investigated using SERS. The SERS spectra of these polymers were compared and discussed with those of NMW HA fractions.

  1. Molecular interaction of PCB153 to human serum albumin: Insights from spectroscopic and molecular modeling studies

    Energy Technology Data Exchange (ETDEWEB)

    Han, Chao; Fang, Senbiao; Cao, Huiming; Lu, Yan; Ma, Yaqiong [School of Pharmacy, Lanzhou University, Lanzhou 730000 (China); Wei, Dongfeng [Institute of Basic Research in Clinical Medicine, China Academy of Chinese Medical Sciences, Beijing 100700 (China); Xie, Xiaoyun [College of Earth and Environmental Science, Lanzhou University, Lanzhou 730000 (China); Liu, Xiaohua [School of Pharmacy, Lanzhou University, Lanzhou 730000 (China); Li, Xin [College of Food and Bioengineering, Henan University of Science and Technology, Luoyang 471003 (China); Fei, Dongqing [School of Pharmacy, Lanzhou University, Lanzhou 730000 (China); Zhao, Chunyan, E-mail: zhaochy07@lzu.edu.cn [School of Pharmacy, Lanzhou University, Lanzhou 730000 (China)

    2013-03-15

    Highlights: ► We identify the binding mode of PCB153 to human serum albumin (HSA). ► Spectroscopic and molecular modeling results reveal that PCB153 binds at the site II. ► The interaction is mainly governed by hydrophobic and hydrogen bond forces. ► The work helps to probe transporting, distribution and toxicity effect of PCBs. -- Abstract: Polychlorinated biphenyls (PCBs) possessed much potential hazard to environment because of its chemical stability and biological toxicity. Here, we identified the binding mode of a representative compound, PCB153, to human serum albumin (HSA) using fluorescence and molecular dynamics simulation methods. The fluorescence study showed that the intrinsic fluorescence of HSA was quenched by addition of PCB153 through a static quenching mechanism. The thermodynamic analysis proved the binding behavior was mainly governed by hydrophobic force. Furthermore, as evidenced by site marker displacement experiments using two probe compounds, it revealed that PCB153 acted exactly on subdomain IIIA (site II) of HSA. On the other hand, the molecular dynamics studies as well as free energy calculations made another important contribution to understand the conformational changes of HSA and the stability of HSA-PCB153 system. Molecular docking revealed PCB153 can bind in a large hydrophobic activity of subdomain IIIA by the hydrophobic interaction and hydrogen bond interactions between chlorine atoms and residue ASN391. The present work provided reasonable models helping us further understand the transporting, distribution and toxicity effect of PCBs when it spread into human blood serum.

  2. Theoretical spectroscopic study of the conjugate microcystin-LR-europium cryptate

    Energy Technology Data Exchange (ETDEWEB)

    Santos, Julio G.; Dutra, Jose Diogo L.; Costa Junior, Nivan B. da; Freire, Ricardo O., E-mail: rfreire@ufs.br [Universidade Federal de Sergipe (UFS), Sao Cristovao, SE (Brazil). Departamento de Quimica; Alves Junior, Severino; Sa, Gilberto F. de [Universidade Federal de Pernambuco (UFPE), Recife, PE (Brazil). Departamento de Quimica Fundamental

    2013-02-15

    In this work, theoretical tools were used to study spectroscopic properties of the conjugate microcystin-LR-europium cryptate. The Sparkle/AM1 model was applied to predict the geometry of the system and the INDO/S-CIS model was used to calculate the excited state energies. Based on the Judd-Ofelt theory, the intensity parameters were predicted and a theoretical model based on the theory of the 4f-4f transitions was applied to calculate energy transfer and backtransfer rates, radiative and non-radiative decay rates, quantum efficiency and quantum yield. A detailed study of the luminescent properties of the conjugate Microcystin-LR-europium cryptate was carried out. The results show that the theoretical quantum yield of luminescence of 23% is in good agreement with the experimental value published. This fact suggests that this theoretical protocol can be used to design new systems in order to improve their luminescence properties. The results suggest that this luminescent system may be a good conjugate for using in assay ELISA for detection by luminescence of the Microcystin-LR in water. (author)

  3. Optical and spectroscopic studies on tannery wastes as a possible source of organic semiconductors.

    Science.gov (United States)

    Nashy, El-Shahat H A; Al-Ashkar, Emad; Moez, A Abdel

    2012-02-01

    Tanning industry produces a large quantity of solid wastes which contain hide proteins in the form of protein shavings containing chromium salts. The chromium wastes are the main concern from an environmental stand point of view, because chrome wastes posses a significant disposal problem. The present work is devoted to investigate the possibility of utilizing these wastes as a source of organic semi-conductors as an alternative method instead of the conventional ones. The chemical characterization of these wastes was determined. In addition, the Horizontal Attenuated Total Reflection (HATR) FT-IR spectroscopic analysis and optical parameters were also carried out for chromated samples. The study showed that the chromated samples had suitable absorbance and transmittance in the wavelength range (500-850 nm). Presence of chromium salt in the collagen samples increases the absorbance which improves the optical properties of the studied samples and leads to decrease the optical energy gap. The obtained optical energy gap gives an impression that the environmentally hazardous chrome shavings wastes can be utilized as a possible source of natural organic semiconductors with direct and indirect energy gap. This work opens the door to use some hazardous wastes in the manufacture of electronic devices such as IR-detectors, solar cells and also as solar cell windows. Copyright © 2011 Elsevier B.V. All rights reserved.

  4. Potentiometric and spectroscopic study of the interaction of 3d transition metal ions with inositol hexakisphosphate

    Science.gov (United States)

    Veiga, Nicolás; Macho, Israel; Gómez, Kerman; González, Gabriel; Kremer, Carlos; Torres, Julia

    2015-10-01

    Among myo-inositol phosphates, the most abundant in nature is the myo-inositol hexakisphosphate, InsP6. Although it is known to be vital to cell functioning, the biochemical research into its metabolism needs chemical and structural analysis of all the protonation, complexation and precipitation processes that it undergoes in the biological media. In view of its high negative charge at physiological level, our group has been leading a thorough research into the InsP6 chemical and structural behavior in the presence of the alkali and alkaline earth metal ions essential for life. The aim of this article is to extend these studies, dealing with the chemical and structural features of the InsP6 interaction with biologically relevant 3d transition metal ions (Fe(II), Fe(III), Mn(II), Co(II), Ni(II), Cu(II) and Zn(II)), in a non-interacting medium and under simulated physiological conditions. The metal-complex stability constants were determined by potentiometry, showing under ligand-excess conditions the formation of mononuclear species in different protonation states. Under metal ion excess, polymetallic species were detected for Fe(II), Fe(III), Zn(II) and Cu(II). Additionally, the 31P NMR and UV-vis spectroscopic studies provided interesting structural aspects of the strong metal ion-InsP6 interaction.

  5. Hydrogen bonding interactions in nicotinamide Ionic Liquids: A comparative spectroscopic and DFT studies

    Science.gov (United States)

    Shukla, Madhulata

    2017-03-01

    Being biodegradable in nature nicotinamide based Ionic Liquids (ILs) are gaining much attention now a day. Nicotinamide iodide (i.e 1-methyl-3ethoxy carbonyl pyridinium iodide (mNicI)) and 1-methyl-3ethoxy carbonyl pyridinium trifilimide (mNicNTf2) new ILs has been synthesized and has been characterized using different spectroscopic techniques like NMR, UV visible and infrared spectroscopy. Theoretical studies have been performed on several nicotinamide ILs. Geometry and spectral features were further characterized by Density Functional Theory (DFT) calculation. NBO charge distribution and electrostatic potential diagram presents in depth knowledge about interactions between cation and anion. A comparative theoretical study between mNicI and its other analogues i. e 1-methyl-3 ethoxy carbonyl pyridinium chloride and bromide i. e mNicCl and mNicBr has also been performed. Csbnd H⋯X hydrogen bonding along with C⋯X interaction has been reported for the first time for the nicotinamide based ILs. C2sbnd H stretching frequency shifts to higher wavenumber with change to a lesser electronegative anion. mNicCl and mNicBr are expected to be solid in nature with the evidence from the red shift in stretching frequency as compared to mNicI. TD-DFT calculation of mNicI proved that pale yellow color of liquid is due to inherent transition from anion to cation.

  6. Spectroscopic and thermodynamic studies on ferulic acid - Alpha-2-macroglobulin interaction

    Science.gov (United States)

    Rehman, Ahmed Abdur; Sarwar, Tarique; Arif, Hussain; Ali, Syed Saqib; Ahsan, Haseeb; Tabish, Mohammad; Khan, Fahim Halim

    2017-09-01

    Ferulic acid is a major phenolic acid found in numerous plant species in conjugated form. It binds to enzymes and oligomeric proteins and modifies their structure and function. This study was designed to examine the interaction of ferulic acid, an active ingredient of some important medicines, with α2M, a key serum proteinase, under physiological conditions. The mechanism of interaction was studied by spectroscopic techniques such as, UV-visible absorption, fluorescence spectroscopy, circular dichroism along with isothermal titration calorimetry. Fluorescence quenching of α2M by ferulic acid demonstrated the formation of α2M-ferulic acid complex by static quenching mechanism. Binding parameters calculated by Stern-Volmer method showed that ferulic acid binds to α2M with moderate affinity of the order of ∼104 M-1. The thermodynamic signatures reveal that binding was enthalpy driven and hydrogen bonding played a major role in ferulic acid-α2M binding. CD spectra analysis suggests very little conformational changes in α2M on ferulic acid binding.

  7. Optical and spectroscopic studies on tannery wastes as a possible source of organic semiconductors

    Science.gov (United States)

    Nashy, El-Shahat H. A.; Al-Ashkar, Emad; Abdel Moez, A.

    2012-02-01

    Tanning industry produces a large quantity of solid wastes which contain hide proteins in the form of protein shavings containing chromium salts. The chromium wastes are the main concern from an environmental stand point of view, because chrome wastes posses a significant disposal problem. The present work is devoted to investigate the possibility of utilizing these wastes as a source of organic semi-conductors as an alternative method instead of the conventional ones. The chemical characterization of these wastes was determined. In addition, the Horizontal Attenuated Total Reflection (HATR) FT-IR spectroscopic analysis and optical parameters were also carried out for chromated samples. The study showed that the chromated samples had suitable absorbance and transmittance in the wavelength range (500-850 nm). Presence of chromium salt in the collagen samples increases the absorbance which improves the optical properties of the studied samples and leads to decrease the optical energy gap. The obtained optical energy gap gives an impression that the environmentally hazardous chrome shavings wastes can be utilized as a possible source of natural organic semiconductors with direct and indirect energy gap. This work opens the door to use some hazardous wastes in the manufacture of electronic devices such as IR-detectors, solar cells and also as solar cell windows.

  8. DNA-binding study of anticancer drug cytarabine by spectroscopic and molecular docking techniques.

    Science.gov (United States)

    Shahabadi, Nahid; Falsafi, Monireh; Maghsudi, Maryam

    2017-01-02

    The interaction of anticancer drug cytarabine with calf thymus DNA (CT-DNA) was investigated in vitro under simulated physiological conditions by multispectroscopic techniques and molecular modeling study. The fluorescence spectroscopy and UV absorption spectroscopy indicated drug interacted with CT-DNA in a groove-binding mode, while the binding constant of UV-vis and the number of binding sites were 4.0 ± 0.2 × 10(4) L mol(-1) and 1.39, respectively. The fluorimetric studies showed that the reaction between the drugs with CT-DNA is exothermic. Circular dichroism spectroscopy was employed to measure the conformational change of DNA in the presence of cytarabine. Furthermore, the drug induces detectable changes in its viscosity for DNA interaction. The molecular modeling results illustrated that cytarabine strongly binds to groove of DNA by relative binding energy of docked structure -20.61 KJ mol(-1). This combination of multiple spectroscopic techniques and molecular modeling methods can be widely used in the investigation on the interaction of small molecular pollutants and drugs with biomacromolecules for clarifying the molecular mechanism of toxicity or side effect in vivo.

  9. Hydrogeochemical and spectroscopic studies of radioactive materials in Ayrakan and Cheshmeh Shotori areas, northeastern Isfahan province

    Directory of Open Access Journals (Sweden)

    Mostafa Esmaeili Vardanjani

    2011-11-01

    Full Text Available Groundwaters hydrochemistry of Ayrakan and Cheshmeh Shotori areas and geochemistry of rare earth elements, indicate Ayrakan alkali granite as the origin of uranium and other dissolved elements in groundwaters of these areas. Geochemical and hydrogeochemical studies as well as the trend of uranium and thorium transition and mobility in aqueous environments of these areas indicate uranium adsorption by iron hydroxide (goethite as the deterrent agent against uranium transition and mobility from depth to surface. Gamma-ray spectroscopic study of sediments from Cheshmeh Shotori area by HPGe detector indicates the presence of 226Ra in high contents and as the radioactive nuclide that is the reason for high activity of these sediments. Production of 226Ra from 238U decay, shorter half-life of 226Ra compared to 238U, radium transition by groundwaters from depth to surface as well as hydrogeochemical evidences, all suggest the possibility of existence of hidden uranium deposit and uranium mineralization in depth and the distance between Ayrakan and Cheshmeh Shotori areas.

  10. Near infrared photometric and optical spectroscopic study of 22 low mass star clusters embedded in nebulae

    Science.gov (United States)

    Soares, J. B.; Bica, E.; Ahumada, A. V.; Clariá, J. J.

    2008-02-01

    Aims:Among the star clusters in the Galaxy, those embedded in nebulae represent the youngest group, which has only recently been explored. The analysis of a sample of 22 candidate embedded stellar systems in reflection nebulae and/or HII environments is presented. Methods: We employed optical spectroscopic observations of stars in the directions of the clusters carried out at CASLEO (Argentina) together with near infrared photometry from the 2MASS catalogue. Our analysis is based on source surface density, colour-colour diagrams and on theoretical pre-main sequence isochrones. We take into account the field star contamination by carrying out a statistical subtraction. Results: The studied objects have the characteristics of low mass systems. We derive their fundamental parameters. Most of the cluster ages are younger than 2 Myr. The studied embedded stellar systems in reflection nebulae and/or HII region complexes do not have stars of spectral types earlier than B. The total stellar masses locked in the clusters are in the range 20-220 M⊙. They are found to be gravitationally unstable and are expected to dissolve in a timescale of a few Myr. Based on observations made at Complejo Astronómico El Leoncito, which is operated under agreement between the Consejo Nacional de Investigaciones Científicas y Técnicas de la República Argentina and the National Universities of La Plata, Córdoba and San Juan, Argentina.

  11. Scanning Tunnelling Spectroscopic Studies of Dirac Fermions in Graphene and Topological Insulators

    Directory of Open Access Journals (Sweden)

    wang K.-L.

    2012-03-01

    Full Text Available We report novel properties derived from scanning tunnelling spectroscopic (STS studies of Dirac fermions in graphene and the surface state (SS of a strong topological insulator (STI, Bi2Se3. For mono-layer graphene grown on Cu by chemical vapour deposition (CVD, strain-induced scalar and gauge potentials are manifested by the charging effects and the tunnelling conductance peaks at quantized energies, respectively. Additionally, spontaneous time-reversal symmetry breaking is evidenced by the alternating anti-localization and localization spectra associated with the zero-mode of two sublattices while global time-reversal symmetry is preserved under the presence of pseudo-magnetic fields. For Bi2Se3 epitaxial films grown on Si(111 by molecular beam epitaxy (MBE, spatially localized unitary impurity resonances with sensitive dependence on the energy difference between the Fermi level and the Dirac point are observed for samples thicker than 6 quintuple layers (QL. These findings are characteristic of the SS of a STI and are direct manifestation of strong topological protection against impurities. For samples thinner than 6-QL, STS studies reveal the openup of an energy gap in the SS due to overlaps of wave functions between the surface and interface layers. Additionally, spin-preserving quasiparticle interference wave-vectors are observed, which are consistent with the Rashba-like spin-orbit splitting.

  12. MHD Spectroscopic Study of the Stabilizing Effect of Plasma Flow on the Resistive Wall Mode

    Science.gov (United States)

    Reimerdes, H.; Garofalo, A. M.; Navratil, G. A.; Chu, M. S.; Jackson, G. L.; Jensen, T. H.; La Haye, R. J.; Scoville, J. T.; Strait, E. J.; Edgell, D. H.; Jayakumar, R. J.; Okabayashi, M.

    2003-10-01

    MHD Spectroscopic Study of the Stabilizing Effect of Plasma Flow on the Resistive Wall Mode,* H. Reimerdes, A.M. Garofalo, G.A. Navratil, Columbia U, M.S. Chu, G.L. Jackson, T.H. Jensen, R.J. La Haye, J.T. Scoville, E.J. Strait, GA, D.H. Edgell, FAR-TECH, Inc., R.J. Jayakumar, LLNL, M. Okabayashi, PPPL - Resistive wall mode (RWM) stabilization by plasma rotation has been under study for the last decade. Dissipation caused by an interaction between the quasi-static magnetic perturbation and a near-sonic plasma flow alters the RWM stability [Bondeson, Phys. Rev. Lett. 72, 2709 (1994)]. To probe the RWM stability in DIII-D, we extend the technique of MHD spectroscopy, which was previously applied at frequencies above 10 kHz [Fasoli, et al., Phys. Rev. Lett. 75, 645 (1995)], to frequencies of a few Hz. Internal coils generate a rotating magnetic field, whose spatial structure largely overlaps with the RWM structure. The plasma response, measured as the perturbed field at the wall, is rigid and peaks when the external field rotates at a fraction of the inverse wall time in the direction of the plasma rotation, which is in good agreement with a single mode model [Garofalo, et al., Phys. Plasmas 9, 4573 (2002)]. This measurement is used to determine the contribution of the proposed dissipation mechanisms to the stabilization of the RWM.

  13. Spectroscopic Study of ThCl+ by Two-Photon Ionization

    Science.gov (United States)

    Bartlett, Joshua; VanGundy, Robert A.; Heaven, Michael; Peterson, Kirk

    2016-06-01

    Despite the irreplaceable role experimental data plays for evaluating the performance of computational predictions, diatomic actinide species have not received much spectroscopic attention. As an early actinide element, thorium-containing species are ideal candidates for these types of studies. The electronic structure is expected to be relatively simple compared to later actinides, and therefore allows straightforward assessment of calculations. Here, we have studied ThCl+ for the first time via resonant two-photon ionization of jet-cooled ThCl produced by laser ablation of the metal reacted with dilute Cl2. Laser-induced Fluorescence (LIF) spectra have been recorded for the neutral molecule from 16000 - 23500 cm-1 in search of a suitable intermediate state for subsequent two-photon ionization experiments. Monochromator dispersion of the fluorescence has recovered the ground state vibration and anharmonic constants of ThCl. Resonant Two-Photon Ionization (R2PI) within a time-of-flight mass spectrometer was used to confirm ThCl production, and Pulsed Field Ionization Zero Kinetic Energy photoelectron spectroscopy (PFI-ZEKE) has been performed to identify the ionization energy as well as several of the low-lying states of the ThCl+ molecule. These constants have been predicted at the CASPT2 and CCSD(T) levels of theory, and a discussion of the calculations' performance will be presented alongside the recorded spectra.

  14. Behind the reactivity of lactones: a computational and spectroscopic study of phenol·γ-butyrolactone.

    Science.gov (United States)

    León, Iker; González, Jorge; Millán, Judith; Castaño, Fernando; Fernández, José A

    2014-04-10

    In this work, the intermolecular interaction between phenol and γ-butyrolactone (GBL) has been studied by a combination of spectroscopic and computational techniques. The electronic and vibrational transitions of phenol · GBL were measured in a supersonic jet expansion by resonant two-photon ionization (R2PI) and ion dip IR (IDIR) spectroscopy. The results obtained were compared with calculations carried out with both M06-2X and MP2 molecular orbital methods in order to characterize the intermolecular interactions. The singly detected conformer is stabilized by a relatively strong hydrogen bond in which phenol acts as a proton donor to the carbonyl group of GBL. The phenol · GBL2 cluster has also been studied, finding up to three populated conformers. Nevertheless, in the three species, the main interaction between the phenolic hydroxyl group and the GBL's carbonyl group remains similar to that of phenol · GBL. Furthermore, the C ═ O · · · H interaction is reinforced.

  15. Interaction of imatinib mesylate with human serum transferrin: The comparative spectroscopic studies

    Science.gov (United States)

    Śliwińska-Hill, Urszula

    2017-02-01

    Imatinib mesylate (Imt) is a tyrosine kinase inhibitor mainly used in the treatment of Philadelphia chromosome-positive chronic myelogenous leukemia (Ph + CML). Human serum transferrin is the most abundant serum protein responsible for the transport of iron ions and many endogenous and exogenous ligands. In this study the mechanism of interactions between the imatinib mesylate and all states of transferrin (apo-Tf, Htf and holo-Tf) has been investigated by fluorescence, ultraviolet-visible (UV-vis), circular dichroism (CD) and zeta potential spectroscopic methods. Based on the experimental results it was proved that under physiological conditions the imatinib mesylate binds to the each form of transferrin with a binding constant c.a. 105 M- 1. The thermodynamic parameters indicate that hydrogen bonds and van der Waals were involved in the interaction of apo-Tf with the drug and hydrophobic and ionic strength participate in the reaction of Htf and holo-Tf with imatinib mesylate. Moreover, it was shown that common metal ions, Zn2 + and Ca2 + strongly influenced apo-Tf-Imt binding constant. The CD studies showed that there are no conformational changes in the secondary structure of the proteins. No significant changes in secondary structure of the proteins upon binding with the drug and instability of apo-Tf-Imt system are the desirable effects from pharmacological point of view.

  16. Synthesis, structural and spectroscopic studies of 2-oxoacenaphthylen-1(2H)-ylidene nicotinohydrazide.

    Science.gov (United States)

    Henriques, M S C; Del Amparo, R; Pérez-Álvarez, D; Nogueira, B A; Rodríguez-Argüelles, M C; Paixão, J A

    2017-02-05

    The synthesis of a new hydrazone, 2-oxoacenaphthylen-1(2H)-ylidene nicotinohydrazide, and its structural and spectroscopic characterization is reported. The obtained powder was recrystallized from DMSO and ethanol that afforded small crystals used for single-crystal X-ray diffraction studies. The compound was found to crystallize in two polymorphs, depending on the crystallization conditions. One of the polymorphs (form I) crystallizes in the centrosymmetric P21/c monoclinic space group, the other (form II) crystallizes in the non-centrosymmetric, but achiral, orthorhombic space group P212121. Conformation of the molecules is similar in both polymorphs, but the network of weak intermolecular interactions determining the crystal packing is different. In form II an additional C-H⋯O bond connects molecules related by the screw-axis running parallel to the a-axis. Crystals of both polymorphs were also screened by FT-IR and Raman microscopy; a detailed analysis of the spectra and comparison with those of the isolated molecule calculated by ab-initio HF/MP2 and DFT/B3LYP methods using a correlation consistent cc-pVDZ basis set is presented. In addition, UV-vis and NMR studies were performed in solution.

  17. Synthesis, structural and spectroscopic studies of 2-oxoacenaphthylen-1(2H)-ylidene nicotinohydrazide

    Science.gov (United States)

    Henriques, M. S. C.; Del Amparo, R.; Pérez-Álvarez, D.; Nogueira, B. A.; Rodríguez-Argüelles, M. C.; Paixão, J. A.

    2017-02-01

    The synthesis of a new hydrazone, 2-oxoacenaphthylen-1(2H)-ylidene nicotinohydrazide, and its structural and spectroscopic characterization is reported. The obtained powder was recrystallized from DMSO and ethanol that afforded small crystals used for single-crystal X-ray diffraction studies. The compound was found to crystallize in two polymorphs, depending on the crystallization conditions. One of the polymorphs (form I) crystallizes in the centrosymmetric P21/c monoclinic space group, the other (form II) crystallizes in the non-centrosymmetric, but achiral, orthorhombic space group P212121. Conformation of the molecules is similar in both polymorphs, but the network of weak intermolecular interactions determining the crystal packing is different. In form II an additional C-H⋯O bond connects molecules related by the screw-axis running parallel to the a-axis. Crystals of both polymorphs were also screened by FT-IR and Raman microscopy; a detailed analysis of the spectra and comparison with those of the isolated molecule calculated by ab-initio HF/MP2 and DFT/B3LYP methods using a correlation consistent cc-pVDZ basis set is presented. In addition, UV-vis and NMR studies were performed in solution.

  18. Line-Mixing Relaxation Matrix model for spectroscopic and radiative transfer studies

    Science.gov (United States)

    Mendaza, Teresa; Martin-Torres, Javier

    2016-04-01

    We present a generic model to compute the Relaxation Matrix easily adaptable to any molecule and type of spectroscopic lines or bands in non-reactive molecule collisions regimes. It also provides the dipole moment of every transition and level population of the selected molecule. The model is based on the Energy-Corrected Sudden (ECS) approximation/theory introduced by DePristo (1980), and on previous Relaxation Matrix studies for the interaction between molecular ro-vibrational levels (Ben-Rueven, 1966), atoms (Rosenkranz, 1975), linear molecules (Strow and Reuter, 1994; Niro, Boulet and Hartmann, 2004), and symmetric but not linear molecules (Tran et al., 2006). The model is open source, and it is user-friendly. To the point that the user only has to select the wished molecule and vibrational band to perform the calculations. It reads the needed spectroscopic data from the HIgh-resolution TRANsmission molecular absorption (HITRAN) (Rothman et al., 2013) and ExoMol (Tennyson and Yurchenko, 2012). In this work we present an example of the calculations with our model for the case of the 2ν3 band of methane (CH4), and a comparison with a previous work (Tran et al., 2010). The data produced by our model can be used to characterise the line-mixing effects on ro-vibrational lines of the infrared emitters of any atmosphere, to calculate accurate absorption spectra, that are needed in the interpretation of atmospheric spectra, radiative transfer modelling and General Circulation Models (GCM). References [1] A.E. DePristo, Collisional influence on vibration-rotation spectral line shapes: A scaling theoretical analysis and simplification, J. Chem. Phys. 73(5), 1980. [2] A. Ben-Reuven, Impact broadening of microwave spectra, Phys. Rev. 145(1), 7-22, 1966. [3] P.W. Rosenkranz, Shape of the 5 mm Oxygen Band in the Atmosphere, IEEE Transactions on Antennas and Propagation, vol. AP-23, no. 4, pp. 498-506, 1975. [4] Strow, L.L., D.D. Tobin, and S.E. Hannon, A compilation of

  19. A Spectroscopic Study of the Rich Supernova Remnant Population in M83

    Science.gov (United States)

    Winkler, P. Frank; Blair, William P.; Long, Knox S.

    2017-04-01

    We report the results from a spectrophotometric study sampling the ≳ 300 candidate supernova remnants (SNRs) in M83 identified through optical imaging with Magellan/IMACS and Hubble Space Telescope/WFC3. Of the 118 candidates identified based on a high [S ii] λλ 6716, 6731 to Hα emission ratio, 117 show spectroscopic signatures of shock-heated gas, confirming them as SNRs—the largest uniform set of SNR spectra for any galaxy. Spectra of 22 objects with a high [O iii] λ5007 to Hα emission ratio, selected in an attempt to identify young ejecta-dominated SNRs like Cas A, reveal only one (previously reported) object with the broad (≳ 1000 {km} {{{s}}}-1) emission lines characteristic of ejecta-dominated SNRs, beyond the known SN1957D remnant. The other 20 [O iii]-selected candidates include planetary nebulae, compact H ii regions, and one background QSO. Although our spectroscopic sample includes 22 SNRs smaller than 11 pc, none of the other objects show broad emission lines; instead their spectra stem from relatively slow (˜ 200 {km} {{{s}}}-1) radiative shocks propagating into the metal-rich interstellar medium of M83. With six SNe in the past century, one might expect more of M83's small-diameter SNRs to show evidence of ejecta; this appears not to be the case. We attribute their absence to several factors, including that SNRs expanding into a dense medium evolve quickly to the ISM-dominated phase, and that SNRs expanding into regions already evacuated by earlier SNe are probably very faint. Based on observations obtained at the Gemini Observatory, which is operated by the Association of Universities for Research in Astronomy, Inc., under a cooperative agreement with the NSF on behalf of the Gemini partnership: the National Science Foundation (United States), the National Research Council (Canada), CONICYT (Chile), Ministerio de Ciencia, Tecnología e Innovación Productiva (Argentina), and Ministério da Ciência, Tecnologia e Inovação (Brazil).

  20. VUV Spectroscopic Study of the D^1\\Pi State of Molecular Deuterium

    CERN Document Server

    Dickenson, G D; Ubachs, W; Roudjane, M; de Oliveira, N; Joyeux, D; Nahon, L; Tchang-Brillet, W -Ü L; Glass-Maujean, M; Schmoranzer, H; Knie, A; Kübler, S; Ehresmann, A; 10.1080/00268976.2011.631056

    2013-01-01

    The D^1\\Pi_u - X^1\\Sigma_g^+ absorption system of molecular deuterium has been re-investigated using the VUV Fourier -Transform (FT) spectrometer at the DESIRS beamline of the synchrotron SOLEIL and photon-induced fluorescence spectrometry (PIFS) using the 10 m normal incidence monochromator at the synchrotron BESSY II. Using the FT spectrometer absorption spectra in the range 72 - 82 nm were recorded in quasi static gas at 100 K and in a free flowing jet at a spectroscopic resolution of 0.50 and 0.20 cm^{-1} respectively . The narrow Q-branch transitions, probing states of \\Pi^- symmetry, were observed up to vibrational level v = 22. The states of \\Pi^+ symmetry, known to be broadened due to predissociation and giving rise to asymmetric Beutler-Fano resonances, were studied up to v = 18. The 10 m normal incidence beamline setup at BESSY II was used to simultaneously record absorption, dissociation, ionization and fluorescence decay channels from which information on the line intensities, predissociated width...

  1. A combined spectroscopic and theoretical study of propofol.(H2O)3

    Science.gov (United States)

    León, Iker; Cocinero, Emilio J.; Millán, Judith; Rijs, Anouk M.; Usabiaga, Imanol; Lesarri, Alberto; Castaño, Fernando; Fernández, José A.

    2012-08-01

    Propofol (2,6-di-isopropylphenol) is probably the most widely used general anesthetic. Previous studies focused on its complexes containing 1 and 2 water molecules. In this work, propofol clusters containing three water molecules were formed using supersonic expansions and probed by means of a number of mass-resolved laser spectroscopic techniques. The 2-color REMPI spectrum of propofol.(H2O)3 contains contributions from at least two conformational isomers, as demonstrated by UV/UV hole burning. Using the infrared IR/UV double resonance technique, the IR spectrum of each isomer was obtained both in ground and first excited electronic states and interpreted in the light of density functional theory (DFT) calculations at M06-2X/6-311++G(d,p) and B3LYP/6-311++G(d,p) levels. The spectral analysis reveals that in both isomers the water molecules are forming cyclic hydrogen bond networks around propofol's OH moiety. Furthermore, some evidences point to the existence of isomerization processes, due to a complicated conformational landscape and the existence of multiple paths with low energy barriers connecting the different conformers. Such processes are discussed with the aid of DFT calculations.

  2. Conformational heterogeneity of methyl 4-hydroxycinnamate: a gas-phase UV-IR spectroscopic study.

    Science.gov (United States)

    Tan, Eric M M; Amirjalayer, Saeed; Smolarek, Szymon; Vdovin, Alexander; Rijs, Anouk M; Buma, Wybren J

    2013-05-02

    UV excitation and IR absorption spectroscopy on jet-cooled molecules is used to study the conformational heterogeneity of methyl 4-hydroxycinnamate, a model chromophore of the Photoactive Yellow Protein (PYP), and to determine the spectroscopic properties of the various conformers. UV-UV depletion spectroscopy identifies four different species with distinct electronic excitation spectra. Quantum chemical calculations argue that these species are associated with different conformers involving the s-cis/s-trans configuration of the ester with respect to the propenyl C-C single bond and the syn/anti orientation of the phenolic OH group. IR-UV hole-burning spectroscopy is used to record their IR absorption spectra in the fingerprint region. Comparison with IR absorption spectra predicted by quantum chemical calculations provides vibrational markers for each of the conformers, on the basis of which each of the species observed with UV-UV depletion spectroscopy is assigned. Although both DFT and wave function methods reproduce experimental frequencies, we find that calculations at the MP2 level are necessary to obtain agreement with experimentally observed intensities. To elucidate the role of the environment, we compare the IR spectra of the isolated conformers with IR spectra of methyl 4-hydroxycinnamate-water clusters, and with IR spectra of methyl 4-hydroxycinnamate in solution.

  3. Structural, spectroscopic and DFT study of 4-methoxybenzohydrazide Schiff bases. A new series of polyfunctional ligands

    Science.gov (United States)

    Ferraresi-Curotto, Verónica; Echeverría, Gustavo A.; Piro, Oscar E.; Pis-Diez, Reinaldo; González-Baró, Ana C.

    2015-02-01

    Five Schiff bases obtained from condensation of 4-methoxybenzohydrazide with related aldehydes, namely o-vanillin, vanillin, 5-bromovanillin, 5-chlorosalicylaldehyde and 5-bromosalicylaldehyde were prepared. A detailed structural and spectroscopic study is reported. The crystal structures of four members of the family were determined and compared with one another. The hydrazones obtained from 5-chlorosalicylaldehyde and 5-bromosalicylaldehyde resulted to be isomorphic to each other. The solid-state structures are stabilized by intra-molecular Osbnd H⋯N interactions in salicylaldehyde derivatives between the Osbnd H moiety from the aldehyde and the hydrazone nitrogen atom. All crystals are further stabilized by inter-molecular H-bonds mediated by the crystallization water molecule. A comparative analysis between experimental and theoretical results is presented. The conformational space was searched and geometries were optimized both in gas phase and including solvent effects. The structure is predicted for the compound for which the crystal structure was not determined. Infrared and electronic spectra were measured and assigned with the help of data obtained from computational methods based on the Density Functional Theory.

  4. Velocity and abundance precisions for future high-resolution spectroscopic surveys: a study for 4MOST

    CERN Document Server

    Caffau, E; Sbordone, L; Sartoretti, P; Hansen, C J; Royer, F; Leclerc, N; Bonifacio, P; Christlieb, N; Ludwig, H G; Grebel, E K; de Jong, R S; Chiappini, C; Walcher, J; Mignot, S; Feltzing, S; Cohen, M; Minchev, I; Helmi, A; Piffl, T; Depagne, E; Schnurr, O

    2012-01-01

    In preparation for future, large-scale, multi-object, high-resolution spectroscopic surveys of the Galaxy, we present a series of tests of the precision in radial velocity and chemical abundances that any such project can achieve at a 4m class telescope. We briefly discuss a number of science cases that aim at studying the chemo-dynamical history of the major Galactic components (bulge, thin and thick disks, and halo) - either as a follow-up to the Gaia mission or on their own merits. Based on a large grid of synthetic spectra that cover the full range in stellar parameters of typical survey targets, we devise an optimal wavelength range and argue for a moderately high-resolution spectrograph. As a result, the kinematic precision is not limited by any of these factors, but will practically only suffer from systematic effects, easily reaching uncertainties <1 km/s. Under realistic survey conditions (namely, considering stars brighter than r=16 mag with reasonable exposure times) we prefer an ideal resolving...

  5. Studies on the interaction of apigenin with calf thymus DNA by spectroscopic methods

    Science.gov (United States)

    Zhang, Shufang; Sun, Xuejun; Kong, Rongmei; Xu, Mingming

    2015-02-01

    The interaction between apigenin and calf thymus deoxyribonucleic acid (ctDNA) in a pH 7.4 Tris-HCl buffer solution was investigated by UV-Vis spectroscopy, fluorescence spectroscopy, DNA melting techniques, and viscosity measurements. It was found that apigenin molecules could intercalate into the base pairs of DNA, forming a apigenin-DNA complex with a binding constant of K310K = 6.4 × 104 L mol-1. The thermodynamic parameters enthalpy change (ΔH), entropy change (ΔS) and Gibbs free energy (ΔG) were calculated to be 7.36 × 104 J mol-1, 329 J K-1 mol-1 and -2.84 × 104 J mol-1 at 310 K, respectively. Hydrophobic interaction was the predominant intermolecular force in stabilizing the apigenin-DNA complex. Thermal denaturation study suggested that the stabilization of the ctDNA helix was increased when the apigenin binding to ctDNA as indicated by the increase in thermal denaturation temperature of ctDNA at around 5.0 °C in the presence of apigenin. Spectroscopic techniques together with melting techniques and viscosity determination provided evidences of intercalation mode of binding for the interaction between apigenin and ctDNA.

  6. Plasma-enhanced atomic layer deposition of titanium oxynitrides films: A comparative spectroscopic and electrical study

    Energy Technology Data Exchange (ETDEWEB)

    Sowińska, Małgorzata, E-mail: malgorzata.sowinska@b-tu.de; Henkel, Karsten; Schmeißer, Dieter [Brandenburg University of Technology Cottbus-Senftenberg, Applied Physics and Sensors, K.-Wachsmann-Allee 17, 03046 Cottbus (Germany); Kärkkänen, Irina; Schneidewind, Jessica; Naumann, Franziska; Gruska, Bernd; Gargouri, Hassan [SENTECH Instruments GmbH, Schwarzschildstraße 2, 12489 Berlin (Germany)

    2016-01-15

    The process parameters' impact of the plasma-enhanced atomic layer deposition (PE-ALD) method on the oxygen to nitrogen (O/N) ratio in titanium oxynitride (TiO{sub x}N{sub y}) films was studied. Titanium(IV)isopropoxide in combination with NH{sub 3} plasma and tetrakis(dimethylamino)titanium by applying N{sub 2} plasma processes were investigated. Samples were characterized by the in situ spectroscopic ellipsometry, x-ray photoelectron spectroscopy, and electrical characterization (current–voltage: I-V and capacitance–voltage: C-V) methods. The O/N ratio in the TiO{sub x}N{sub y} films is found to be very sensitive for their electric properties such as conductivity, dielectric breakdown, and permittivity. Our results indicate that these PE-ALD film properties can be tuned, via the O/N ratio, by the selection of the process parameters and precursor/coreactant combination.

  7. Origins of Massive Field Stars in the Galactic Center: a Spectroscopic Study

    CERN Document Server

    Dong, Hui; Morris, Mark R; Wang, Q Daniel; Cotera, Angela

    2014-01-01

    Outside of the known star clusters in the Galactic Center, a large number of evolved massive stars have been detected; but their origins remain uncertain. We present a spectroscopic study of eight such stars, based on new Gemini GNIRS and NIFS near-infrared observations. This work has led to the discovery of a new O If+ star. We compare the reddening-corrected J-K vs K diagram for our stars with the massive ones in the Arches cluster and use stellar evolutionary tracks to constrain their ages and masses. The radial velocities of both the stars and their nearby H II regions are also reported. All of the stars are blueshifted relative to the Arches cluster by > 50 km/s. We find that our source P35 has a velocity consistent with that of the surrounding molecular gas. The velocity gradient of nearby ionized gas along the Gemini GNIRS long slit, relative to P35 and the adjacent -30-0 km/s molecular cloud, can best be explained by a pressure-driven flow model. Thus, P35 most likely formed in situ. Three more of our...

  8. Solvatochromism of 9,10-phenanthrenequinone: an electronic and resonance Raman spectroscopic study.

    Science.gov (United States)

    Ravi Kumar, Venkatraman; Rajkumar, Nagappan; Umapathy, Siva

    2015-01-14

    Solvent effects play a vital role in various chemical, physical, and biological processes. To gain a fundamental understanding of the solute-solvent interactions and their implications on the energy level re-ordering and structure, UV-VIS absorption, resonance Raman spectroscopic, and density functional theory calculation studies on 9,10-phenanthrenequinone (PQ) in different solvents of diverse solvent polarity has been carried out. The solvatochromic analysis of the absorption spectra of PQ in protic dipolar solvents suggests that the longest (1n-π(1)*; S1 state) and the shorter (1π-π(1)*; S2 state) wavelength band undergoes a hypsochromic and bathochromic shift due to intermolecular hydrogen bond weakening and strengthening, respectively. It also indicates that hydrogen bonding plays a major role in the differential solvation of the S2 state relative to the ground state. Raman excitation profiles of PQ (400-1800 cm(-1)) in various solvents followed their corresponding absorption spectra therefore the enhancements on resonant excitation are from single-state rather than mixed states. The hyperchromism of the longer wavelength band is attributed to intensity borrowing from the nearby allowed electronic transition through vibronic coupling. Computational calculation with C2ν symmetry constraint on the S2 state resulted in an imaginary frequency along the low-frequency out-of-plane torsional modes involving the C=O site and therefore, we hypothesize that this mode could be involved in the vibronic coupling.

  9. Spectroscopic characterization, antimicrobial activity, DFT computation and docking studies of sulfonamide Schiff bases

    Science.gov (United States)

    Mondal, Sudipa; Mandal, Santi M.; Mondal, Tapan Kumar; Sinha, Chittaranjan

    2017-01-01

    Schiff bases synthesised from the condensation of 2-(hydroxy)naphthaldehyde and sulfonamides (sufathiazole (STZ), sulfapyridine (SPY), sulfadiazine (SDZ), sulfamerazine (SMZ) and sulfaguanidine (SGN)) are characterized by different spectroscopic data (FTIR, UV-Vis, Mass, NMR) and two of them, (E)-4-(((2-hydroxynaphthalen-1-yl)methylene)amino)-N-(thiazol-2-yl)benzenesulfonamide (1a) and (E)-N-(diaminomethylene)-4-(((2-hydroxynaphthalen-1-yl)methylene)amino)benzenesulfonamide (1e) have been confirmed by single crystal X-ray structure determination. Antimicrobial activities of the Schiff bases have been evaluated against certified and resistant Gram positive (Staphylococcus aureus, Enterococcus facelis) and Gram negative (Streptococcus pyogenes, Salmonella typhi, Shigella dysenteriae, Shigella flexneri, Klebsiella pneumonia) pathogens. Performance of Schiff base against the resistant pathogens are better than standard stain and MIC data lie 32-128 μg/ml while parent sulfonamides are effectively inactive (MIC >512 μg/ml). The DFT optimized structures of the Schiff bases have been used to accomplish molecular docking studies with DHPS (dihydropteroate synthase) protein structure (downloaded from Protein Data Bank) to establish the most preferred mode of interaction. ADMET filtration, Cytotoxicity (MTT assay) and haemolysis assay have been examined for evaluation of druglike character.

  10. Mediaeval cantorals in the Valladolid Biblioteca: FT-Raman spectroscopic study.

    Science.gov (United States)

    Edwards, H G; Farwell, D W; Rull Perez, F; Medina Garcia, J

    2001-03-01

    Raman spectroscopic studies of three mediaeval cantorals in the Biblioteca of the University of Valladolid has revealed information about the pigments used on these large manuscripts. Although executed in a simple colour palette, very pure cinnabar was used as the major colourant, offsetting the carbon black of the verses and script. A dark blue colour was achieved using a mixture of azurite (basic copper carbonate) and carbon, whereas a light blue colour was azurite alone. A grey colour was achieved using azurite, carbon particles and a calcareous 'limewash'. A yellow pigment, used sparely in the cantorals was ascribed to saffron; unusually, there was no evidence for the presence of the yellow mineral pigments orpiment, realgar and massicot. In several regions of the vellum specimens, evidence for biodeterioration was observed through the signatures of hydrated calcium oxalate. We report for the first time the Raman spectra of pigment in situ on a vellum fragment, which also shows evidence of substrate bands; comparison of black and red pigmented regions of vellum specimens has shown the presence of calcium oxalate in the black pigmented script but not in the red pigment regions, which suggests that the cinnabar in the red-pigmented regions acts as a toxic protectant for the vellum substrate against biological colonisation processes.

  11. Structural, spectroscopic and DFT study of 4-methoxybenzohydrazide Schiff bases. A new series of polyfunctional ligands.

    Science.gov (United States)

    Ferraresi-Curotto, Verónica; Echeverría, Gustavo A; Piro, Oscar E; Pis-Diez, Reinaldo; González-Baró, Ana C

    2015-02-25

    Five Schiff bases obtained from condensation of 4-methoxybenzohydrazide with related aldehydes, namely o-vanillin, vanillin, 5-bromovanillin, 5-chlorosalicylaldehyde and 5-bromosalicylaldehyde were prepared. A detailed structural and spectroscopic study is reported. The crystal structures of four members of the family were determined and compared with one another. The hydrazones obtained from 5-chlorosalicylaldehyde and 5-bromosalicylaldehyde resulted to be isomorphic to each other. The solid-state structures are stabilized by intra-molecular O-H⋯N interactions in salicylaldehyde derivatives between the O-H moiety from the aldehyde and the hydrazone nitrogen atom. All crystals are further stabilized by inter-molecular H-bonds mediated by the crystallization water molecule. A comparative analysis between experimental and theoretical results is presented. The conformational space was searched and geometries were optimized both in gas phase and including solvent effects. The structure is predicted for the compound for which the crystal structure was not determined. Infrared and electronic spectra were measured and assigned with the help of data obtained from computational methods based on the Density Functional Theory.

  12. Dissolution of tablet-in-tablet formulations studied with ATR-FTIR spectroscopic imaging.

    Science.gov (United States)

    Wray, Patrick S; Clarke, Graham S; Kazarian, Sergei G

    2013-03-12

    This work uses ATR-FTIR spectroscopic imaging to study the dissolution of delayed release and pH resistant compressed coating pharmaceutical tablets. Tablets with an inner core and outer shell were constructed using a custom designed compaction cell. The core of the delayed release tablets consisted of hydroxypropyl methylcellulose (HPMC) and caffeine. The shell consisted of microcrystalline cellulose (MCC) and glucose. The core of the pH resistant formulations was an ibuprofen and PEG melt and the shell was constructed from HPMC and a basic buffer. UV/vis spectroscopy was used to monitor the lag-time of drug release and visible optical video imaging was used as a complementary imaging technique with a larger field of view. Two delayed release mechanisms were established. For tablets with soluble shell sections, lag-time was dependent upon rapid shell dissolution. For tablets with less soluble shells, the lag-time was controlled by the rate of dissolution medium ingress through the shell and the subsequent expansion of the wet HPMC core. The pH resistant formulations prevented crystallization of the ibuprofen in the core during dissolution despite an acidic dissolution medium. FTIR imaging produced important information about the physical and chemical processes occurring at the interface between tablet sections during dissolution.

  13. Photometric and spectroscopic study of low mass embedded star clusters in reflection nebulae

    Science.gov (United States)

    Soares, J. B.; Bica, E.; Ahumada, A. V.; Clariá, J. J.

    2005-02-01

    An analysis of the candidate embedded stellar systems in the reflection nebulae vdBH-RN 26, vdBH-RN} 38, vdBH-RN} 53a, GGD 20, ESO 95-RN 18 and NGC 6595 is presented. Optical spectroscopic data from CASLEO (Argentina) in conjunction with near infrared photometry from the 2MASS Point Source Catalogue were employed. The analysis is based on source surface density, colour-colour and colour-magnitude diagrams together with theoretical pre-main sequence isochrones. We take into account the field population affecting the analysis by carrying out a statistical subtraction. The fundamental parameters for the stellar systems were derived. The resulting ages are in the range 1-4 Myr and the objects are dominated by pre-main sequence stars. The observed masses locked in the clusters are less than 25 M⊙. The studied systems have no stars of spectral types earlier than B, indicating that star clusters do not necessarily evolve through an HII region phase. The relatively small locked mass combined with the fact that they are not numerous in catalogues suggests that these low mass clusters are not important donors of stars to the field populations. Based on observations made at Complejo Astronómico El Leoncito, which is operated under agreement between the Consejo Nacional de Investigaciones Científicas y Técnicas de la República Argentina and the National Universities of La Plata, Córdoba and San Juan, Argentina.

  14. Spectroscopic studies on the interaction of cinnamic acid and its hydroxyl derivatives with human serum albumin

    Science.gov (United States)

    Min, Jiang; Meng-Xia, Xie; Dong, Zheng; Yuan, Liu; Xiao-Yu, Li; Xing, Chen

    2004-04-01

    Cinnamic acid and its derivatives possess various biological effects in remedy of many diseases. Interaction of cinnamic acid and its hydroxyl derivatives, p-coumaric acid and caffeic acid, with human serum albumin (HSA), and concomitant changes in its conformation were studied using fluorescence and Fourier transform infrared spectroscopic methods. Fluorescence data revealed the presence of one binding site on HSA for cinnamic acid and its hydroxyl derivatives, and their binding constants ( KA) are caffeic acid> p-coumaric acid> cinnamic acid when Cdrug/ CHSA ranging from 1 to 10. The changes of the secondary structure of HSA after interacting with the three drugs are estimated, respectively by combining the curve-fitting results of amid I and amid III bands. The α-helix structure has a decrease of ≈9, 5 and 3% after HSA interacted with caffeic acid, p-coumaric acid and cinnamic acid, respectively. It was found that the hydroxyls substituted on aromatic ring of the drugs play an important role in the changes of protein's secondary structure. Combining the result of fluorescence quenching and the changes of secondary structure of HSA after interaction with the three drugs, the drug-HSA interaction mode was discussed.

  15. Spectroscopic Studies of Carotenoid-to-Bacteriochlorophyll Energy Transfer in LHRC Photosynthetic Complex from Roseiflexus castenholzii

    Energy Technology Data Exchange (ETDEWEB)

    Niedzwiedzki, Dariusz [Washington Univ., St. Louis, MO (United States); Collins, Aaron M. [Washington Univ., St. Louis, MO (United States); LaFountain, Amy M. [Univ. of Connecticut, Storrs, CT (United States); Enriquez, Miriam M. [Univ. of Connecticut, Storrs, CT (United States); Frank, Harry A. [Washington Univ., St. Louis, MO (United States); Blankenship, R. E. [Washington Univ., St. Louis, MO (United States)

    2010-06-14

    Carotenoids present in the photosynthetic light-harvesting reaction center (LHRC) complex from chlorosome lacking filamentous anoxygenic phototroph, Roseiflexus castenholzii were purified and characterized for their photochemical properties. The LHRC from anaerobically grown cells contains five different carotenoids, methoxy-keto-myxocoxanthin, γ-carotene, and its three derivatives, whereas the LHRC from aerobically grown cells contains only three carotenoid pigments with methoxy-keto-myxocoxanthin being the dominant one. The spectroscopic properties and dynamics of excited singlet states of the carotenoids were studied by steady-state absorption, fluorescence and ultrafast time-resolved optical spectroscopy in organic solvent and in the intact LHRC complex. Time-resolved transient absorption spectroscopy performed in the near-infrared (NIR) on purified carotenoids combined with steady-state absorption spectroscopy led to the precise determination of values of the energies of the S1(21Ag-) excited state. Global and single wavelength fitting of the ultrafast spectral and temporal data sets of the carotenoids in solvents and in the LHRC revealed the pathways of de-excitation of the carotenoid excited states.

  16. Spectroscopic studies on the interaction of bovine serum albumin with surfactants and apigenin

    Science.gov (United States)

    Zhao, Xu-Na; Liu, Yi; Niu, Li-Yuan; Zhao, Chen-Ping

    The binding of apigenin (Ap) to bovine serum albumin (BSA) has been studied using the methods of fluorescence spectroscopy and UV-vis absorption spectroscopy. The spectroscopic analysis of the quenching mechanism indicates that the quenching constants are inversely correlated with the temperatures and the quenching process could result from a static interaction. The type of interaction force was discussed and the binding site of Ap was in site I (subdomain IIA) of BSA. The thermodynamic parameters ΔH and ΔS are -42.02 kJ mol-1 and -48.31 J mol-1 K-1, respectively and the negative ΔG implying that the binding interaction was spontaneous. The distance r between BSA and Ap was calculated according to Förster's theory and the value is 3.44 nm. The synchronous and three-dimensional fluorescence spectra show that the binding of Ap to BSA could lead to the changes in the conformation and microenvironment of BSA. At the same time, the effects of ionic surfactants on the interaction of Ap and BSA have also been investigated.

  17. Synthesis, spectroscopic characterization and electrochemical studies of Girard's T chromone complexes

    Science.gov (United States)

    Al-Saeedi, Sameerah I.; Alaghaz, Abdel-Nasser M. A.; Ammar, Reda A.

    2016-05-01

    Complexes of cobalt(II), nickel(II), copper(II) and zinc(II) of general composition [M(L)2] have been. The elemental analyses, molar conductance, spectral, magnetic moment and thermal measurements studies of the compounds led to the conclusion that the ligand acts as a tridentate manner (OON). The molar conductance of the metal complexes in fresh solution of DMSO lies in the range of 8.10-10.18 Ω-1 cm2 mol-1 indicating their non-electrolytic behavior. On the basis of analytical and spectroscopic techniques, octahedral geometry of the complexes was proposed. The ligand field parameters were calculated for Co(II), Ni(II) and Cu(II) complexes and their values were found in the range reported for a octahedral structure. The data show that the complexes have composition of ML2 type. The activation of thermodynamic parameters are calculated using different equations. The octahedral geometry of the complexes is confirmed using DFT method from DMOL3 calculations and ligand field parameters. The cyclic voltammograms of the Cu(II)/Co(II)/Ni(II) complexes investigated in DMSO solution exhibit metal centered electroactivity in the potential range -1.5 to +1.5 V. The electrochemical data obtained for Cu(II) complexes explains the change of structural arrangement of the ligand around Cu(II) ions.

  18. GC-FID and NMR Spectroscopic Studies on Gamma Irradiated Walnut Lipids

    Directory of Open Access Journals (Sweden)

    Vassilia J. Sinanoglou

    2015-01-01

    Full Text Available Walnuts have an excellent fatty acid profile, beneficial for coronary heart diseases. A diet rich in walnuts has shown to decrease the total and LDL cholesterol levels as well as lipoprotein levels. In this study, the effects of different doses of γ-irradiation and different packaging conditions on proximate composition and fatty acid profile of walnuts (Juglans regia L. were investigated merging data from different spectroscopic techniques. Walnuts moisture, ash, fat, and protein content as well as fatty acid profile were evaluated immediately after irradiation. GC-FID results showed that SFA increased and MUFA and PUFA decreased with the increase of irradiation dose. Moreover, MUFA/SFA and PUFA/SFA ratios decreased P<0.05 compared to control samples. Furthermore, NMR spectroscopy was implemented to examine possible discrimination patterns based on irradiation dose and packaging. This approach revealed the role of PUFA decrease with the parallel increase of irradiation dose while indicating the protective role of vacuum and MAP compared to air packaging. In conclusion, at irradiation doses of up to 5 kGy, the walnuts retained the nutritional benefits of its fatty acids, in particular MUFA and PUFA. Concerning the different types of packaging, greater stability in the nuts was observed using MAP packaging.

  19. Study on the interaction between gold nanoparticles and papain by spectroscopic methods

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Gongke; Chen, Ye; Yan, Changling; Lu, Yan, E-mail: yanlu2001@sohu.com

    2015-01-15

    The interaction between gold nanoparticles and papain was studied by fluorescence, UV–vis absorption and synchronous fluorescence spectroscopic techniques under the physiological conditions. The results showed that the binding of gold nanoparticles to papain was a spontaneous binding process. The fluorescence of papain was strongly quenched by gold nanoparticles. The quenching mechanism was probably a static quenching type with the formation of a ground state complex. The Stern–Volmer quenching constants, the binding constants and the number of binding sites in different temperatures were calculated. The corresponding thermodynamic parameters ΔH,ΔS and ΔG indicated that hydrogen bonding and Van der Waals forces played a key role in the interaction process. Additionally, the conformational change of papain induced by gold nanoparticles was analyzed by UV–vis absorption and synchronous fluorescence spectra. - Highlights: • Spherical and monodispersed gold nanoparticles are synthesized. • The fluorescence of papain is quenched by gold nanoparticles under physiological conditions. • Hydrogen bonding and Van der Waals forces may play an essential role in the binding of gold nanoparticles with papain. • This binding interaction is predominantly enthalpy driven.

  20. Spectroscopic study of cystine adsorption on pyrite surface: From vacuum to solution conditions

    Energy Technology Data Exchange (ETDEWEB)

    Sanchez-Arenillas, M.; Mateo-Marti, E., E-mail: mateome@cab.inta-csic.es

    2015-09-08

    Highlights: • Successful adsorption of cystine on pyrite surface under several conditions. • Detailed XPS spectroscopic characterization of cystine adsorption on pyrite surface. • Spectroscopy evidence, oxidation and anoxic conditions adjust molecular adsorption. • Molecular chemistry on pyrite is driven depending on the surrounding conditions. • The cystine/pyrite(100) model is in good agreement with Wächtershäuser’s theory. - Abstract: We characterized the adsorption of cystine molecules on pyrite surface via X-ray photoelectron spectroscopy. Anoxic conditions were simulated under ultra-high-vacuum conditions. In contrast, to simulate oxidation conditions, the molecules were adsorbed on pyrite surface from solution. A novel comparative analysis revealed remarkable differences with respect to molecular adsorption and surface chemistry induced by environmental conditions. Molecular adsorption under anoxic conditions was observed to be more favorable, concentrating a large number of molecules on the surface and two different chemical species. In contrast, the presence of oxygen induced an autocatalytic oxidation process on the pyrite surface, which facilitated water binding on pyrite surface and partially blocked molecular adsorption. Pyrite is a highly reactive surface and contains two crucial types of surface functional groups that drive molecular chemistry on the surface depending on the surrounding conditions. Therefore, the system explored in this study holds interesting implications for supporting catalyzed prebiotic chemistry reactions.

  1. A study of non-Keplerian velocities in observations of spectroscopic binary stars

    CERN Document Server

    Hearnshaw, John B; Skuljan, Jovan; Kilmartin, Pam M; 10.1111/j.1365-2966.2012.21802.x

    2012-01-01

    This paper presents an orbital analysis of six southern single-lined spectroscopic binary systems. The systems selected were shown to have circular or nearly circular orbits (e < 0.1) from earlier published solutions of only moderate precision. The purpose was to obtain high-precision orbital solutions in order to investigate the presence of small non-Keplerian velocity effects in the data and hence the reality of the small eccentricities found for most of the stars. The Hercules spectrograph and 1-m McLellan telescope at Mt John Observatory, New Zealand, were used to obtain over 450 CCD spectra between 2004 October and 2007 August. Radial velocities were obtained by cross-correlation. These data were used to achieve high-precision orbital solutions for all the systems studied, sometimes with solutions up to about 50 times more precise than those from the earlier literature. However, the precision of the solutions is limited in some cases by the rotational velocity or chromospheric activity of the stars. T...

  2. Spectroscopic studies and biological activity of some transition metal complexes of unusual Schiff base

    Science.gov (United States)

    Abu Al-Nasr, Ahmad K.; Ramadan, Ramadan M.

    2013-03-01

    Unusual Schiff base ligand, 4-ethanimidoyl-6-[(1E)-N-(2-hydroxy-4-methylphenyl)ethanimidoyl]benzene-1,3-diol, L, was synthesized via catalytic process involving the interaction of some metal ions with a macrocyclic Schiff base (MSB). The transition metal derivatives [ML(H2O)4](NO3)3, M = Cr(III) and Fe(III), [NiL(H2O)4](NO3)2, [ML(H2O)2](NO3)2, M = Zn(II) and Cd(II), [Cl2Pd(μ-Cl)2PdL], [PtL(Cl)2] and [PtL(Cl)4] were also synthesized from the corresponding metal species with L. The Schiff bases and complexes were characterized by elemental analysis, mass spectrometry, IR and 1H NMR spectroscopy. The crystal structure of L was determined by X-ray analysis. The spectroscopic studies revealed a variety of structure arrangements for the complexes. The biological activities of L and metal complexes against the Escherchia coli as Gram-negative bacteria and Staphylococcus aureus as Gram-positive bacteria, and the two fungus Aspergillus flavus and Candida albicans were screened. The cytotoxicity of [PtL(Cl)2] complex, a cis-platin analogous, was checked as an antitumor agent on two breast cancer cell lines (MCF7 and T47D) and human liver carcinoma cell line (HepG2).

  3. Spectroscopic study of Be-shell stars: 4 Her and 88 Her

    CERN Document Server

    Shruthi, Bhat S; Annapurni, Subramaniam; Blesson, Mathew

    2016-01-01

    We present the optical spectroscopic study based on 41 spectra of 4 Her and 32 spectra of 88 Her, obtained over a period of 6 months. We estimate the rotational velocity of these stars from He{\\sc i} lines in the blue spectral region (4000--4500 \\AA). We find that these stars are likely to be rotating at a fractional critical rotation of $\\sim$ 0.80. We measure the average $I_p/I_c$ ratio to quantify the strength of the H$\\alpha$ line and obtain 1.63 for 4 Her and 2.06 for 88 Her. The radius of the H$\\alpha$ emission region is estimated to be $R_d/R_*$ $\\sim$ 5.0, assuming a Keplerian disk. These stars are thus found to be fast rotators with relatively small H$\\alpha$ emission region. We detect V/R variation of H$\\alpha$ spectral line during the observed period. We re-estimate the periods for both the stars and obtain two periods of $\\sim$ 46 days and its harmonic of 23.095 days for 4 Her and $\\sim$ 86 days for 88 Her. As these two are shell stars with binaries and have low H$\\alpha$ EW with the emission regi...

  4. Vibrational spectroscopic studies of triethoxy(4-(trifluoromethyl)-phenyl) silane and its sol-gel coating.

    Science.gov (United States)

    Li, Ying-Sing

    2012-10-01

    We have prepared a silica sol-gel using triethoxy (4-(trifluoromethyl)-phenyl) silane (TETFMPS) as a precursor in ethanol solution under acidic condition. The prepared sol-gel was applied to the surface treatment of aluminum for corrosion prevention. Infrared and Raman spectra of the silane coupling agent, sol-gel and sol-gel films on metal have been collected. Infrared spectroscopy has been used to study the thermal effect on the chemical composition of xerogel. Results suggested that TETFMPS molecule has a C(s) point group symmetry with the plane of reflection orthogonal to the phenyl ring and the organic part of the sol-gel film remains essentially unchanged at or below 450 °C but decomposes at or above 550 °C. After the decomposition of the organic branch, the remaining film is composed of silica. Vibrational assignments were suggested by using the collected spectroscopic data in different states along with the group vibrational frequencies and other related references.

  5. A spectroscopic study of the globular cluster M28 (NGC 6626)

    Science.gov (United States)

    Villanova, S.; Moni Bidin, C.; Mauro, F.; Munoz, C.; Monaco, L.

    2017-01-01

    We present the abundance analysis for a sample of 17 red giant branch stars in the metal-poor globular cluster M28 based on high-resolution spectra. This is the first extensive spectroscopic study of this cluster. We derive abundances of O, Na, Mg, Al, Si, Ca, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Y, Zr, Ba, La, Ce, and Eu. We find a metallicity of [Fe/H] = -1.29 ± 0.01 and an α-enhancement of +0.34 ± 0.01 (errors on the mean), typical of halo globular clusters in this metallicity regime. A large spread is observed in the abundances of light elements O, Na, and Al. Mg also shows an anti-correlation with Al with a significance of 3σ. The cluster shows a Na-O anti-correlation and a Na-Al correlation. This correlation is not linear but `segmented' and that the stars are not distributed continuously, but form at least three well-separated sub-populations. In this aspect, M28 resembles NGC 2808 that was found to host at least five sub-populations. The presence of a Mg-Al anti-correlation favour massive AGB stars as the main polluters responsible for the multiple-population phenomenon.

  6. Spectroscopic and MD simulation studies on unfolding processes of mitochondrial carbonic anhydrase VA induced by urea.

    Science.gov (United States)

    Idrees, Danish; Prakash, Amresh; Haque, Md Anzarul; Islam, Asimul; Ahmad, Faizan; Hassan, Md Imtaiyaz

    2016-09-01

    Carbonic anhydrase VA (CAVA) is primarily expressed in the mitochondria and involved in numerous physiological processes including lipogenesis, insulin secretion from pancreatic cells, ureagenesis, gluconeogenesis and neuronal transmission. To understand the biophysical properties of CAVA, we carried out a reversible urea-induced isothermal denaturation at pH 7.0 and 25°C. Spectroscopic probes, [θ]222 (mean residue ellipticity at 222 nm), F344 (Trp-fluorescence emission intensity at 344 nm) and Δε280 (difference absorption at 280 nm) were used to monitor the effect of urea on the structure and stability of CAVA. The urea-induced reversible denaturation curves were used to estimate [Formula: see text], Gibbs free energy in the absence of urea; Cm, the mid-point of the denaturation curve, i.e. molar urea concentration ([urea]) at which ΔGD = 0; and m, the slope (=∂ΔGD/∂[urea]). Coincidence of normalized transition curves of all optical properties suggests that unfolding/refolding of CAVA is a two-state process. We further performed 40 ns molecular dynamics simulation of CAVA to see the dynamics at different urea concentrations. An excellent agreement was observed between in silico and in vitro studies.

  7. Study of Ellagic Acid as a Natural Elastase Inhibitor by Spectroscopic Methods

    Science.gov (United States)

    Xing, X.; Yang, X.; Cao, Yu.

    2016-03-01

    A new natural inhibitor, ellagic acid (EA), was developed, and its inhibition efficiency on elastase was studied by spectroscopic methods. The experimental results proved that EA is a potent elastase inhibitor with an IC50 value of 1.44 mg/mL by UV-vis spectroscopy, and the inhibition mechanism of elastase was confirmed by fluorescence quenching. The interacting between EA and elastase was mainly based on the static quenching owing to the complex formation when the concentration of EA was ≤40 μM. Fluorescence quenching mainly occurred via dynamic quenching with increasing EA concentration. The thermodynamic parameters such as ΔH and ΔS were calculated to be -86.35 kJ/mol and -165.88 J/mol · K, respectively, indicating that the interactions between EA and elastase were mainly due to van der Waals forces or hydrogen bonding. The synchronous fl uorescence spectra showed that binding of EA to elastase can induce conformational changes in elastase.

  8. Spectroscopic Study of Extended Star Clusters in Dwarf Galaxy NGC 6822

    CERN Document Server

    Hwang, Narae; Lee, Myung Gyoon; Lim, Sungsoon; Hodge, Paul W; Kim, Sang Chul; Miller, Bryan; Weisz, Daniel

    2014-01-01

    We present a spectroscopic study of the four extended star clusters (ESCs) in NGC 6822 based on the data obtained with Gemini Multi-Object Spectrograph (GMOS) on the Gemini-South 8.1m telescope. Their radial velocities derived from the spectra range from $-61.2 \\pm 20.4$ km s$^{-1}$ (for C1) to $-115.34 \\pm 57.9$ km s$^{-1}$ (for C4) and, unlike the intermediate age carbon stars, they do not display any sign of systematic rotation around NGC 6822. The ages and metallicities derived using the Lick indices show that the ESCs are old ($\\geq 8$ Gyr) and metal poor ([Fe/H]$\\lesssim -1.5$). NGC 6822 is found to have both metal poor ([Fe/H]$\\approx -2.0$) and metal rich ([Fe/H]$\\approx -0.9$) star clusters within 15 arcmin (2 kpc) from the center, while only metal poor clusters are observed in the outer halo with $r \\geq 20$ arcmin (2.6 kpc). The kinematics, old ages, and low metallicities of ESCs suggest that ESCs may have accreted into the halo of NGC 6822. Based on the velocity distribution of ESCs, we have deter...

  9. Spectroscopic study of partially-ordered semiconductor heterojunction under high pressure and high magnetic field

    Energy Technology Data Exchange (ETDEWEB)

    Yu, P.Y.; Martinez, G.; Zeman, J.; Uchida, K.

    2000-12-31

    Photoluminescence upconversion (PLU) is a phenomenon in which a sample emits photons with energy higher than that of the excitation photon. This effect has been observed in many materials including rare earth ions doped in insulating hosts and semiconductor heterostructures without using high power lasers as the excitation source. Recently, this effect has been observed also in partially CuPt-ordered GaInP{sub 2} epilayers grown on GaAs substrates. As a spectroscopic technique photoluminescence upconversion is particularly well suited for studying band alignment at heterojunction interface. The value of band-offset has been determined with meV precision using magneto-photoluminescence. Using the fact that the pressure coefficient of electrons in GaAs is higher than those in GaInP{sub 2} they have been able to manipulate the band-offset at the GaInP/GaAs interface. By converting the band-offset from Type I to Type II they were able to demonstrate that the efficiency of the upconversion process is greatly enhanced by a Type II band-offset.

  10. Hunting the parent of the Orphan stream. II. The first high-resolution spectroscopic study

    Energy Technology Data Exchange (ETDEWEB)

    Casey, Andrew R.; Keller, Stefan C.; Da Costa, Gary; Maunder, Elizabeth [Research School of Astronomy and Astrophysics, Australian National University, Canberra, ACT 2611 (Australia); Frebel, Anna, E-mail: andrew.casey@anu.edu.au [Department of Physics, Massachusetts Institute of Technology and Kavli Institute for Astrophysics and Space Research, Cambridge, MA 02139 (United States)

    2014-03-20

    We present the first high-resolution spectroscopic study on the Orphan stream for five stream candidates, observed with the Magellan Inamori Kyocera Echelle spectrograph on the Magellan Clay telescope. The targets were selected from the low-resolution catalog of Casey et al.: three high-probability members, one medium, and one low-probability stream candidate were observed. Our analysis indicates that the low- and medium-probability targets are metal-rich field stars. The remaining three high-probability targets range over ∼1 dex in metallicity, and are chemically distinct compared to the other two targets and all standard stars: low [α/Fe] abundance ratios are observed, and lower limits are ascertained for [Ba/Y], which sit well above the Milky Way trend. These chemical signatures demonstrate that the undiscovered parent system is unequivocally a dwarf spheroidal galaxy, consistent with dynamical constraints inferred from the stream width and arc. As such, we firmly exclude the proposed association between NGC 2419 and the Orphan stream. A wide range in metallicities adds to the similarities between the Orphan stream and Segue 1, although the low [α/Fe] abundance ratios in the Orphan stream are in tension with the high [α/Fe] values observed in Segue 1. Open questions remain before Segue 1 could possibly be claimed as the 'parent' of the Orphan stream. The parent system could well remain undiscovered in the southern sky.

  11. A spectroscopic study of the Globular Cluster M28 (NGC~6626)

    CERN Document Server

    Villanova, S; Mauro, F; Munoz, C; Monaco, L

    2016-01-01

    We present the abundance analysis for a sample of 17 red giant branch stars in the metal-poor globular cluster M28 based on high resolution spectra. This is the first extensive spectroscopic study of this cluster. We derive abundances of O, Na, Mg, Al, Si, Ca, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Y, Zr, Ba, La, Ce, and Eu. We find a metallicity of [Fe/H]=-1.29+-0.01 and an alpha-enhancement of +0.34+-0.01 (errors on the mean), typical of Halo Globular Clusters in this metallicity regime. A large spread is observed in the abundances of light elements O, Na, and Al. Mg also shows an anticorrelation with Al with a significance of 3 sigma. The cluster shows a Na-O anticorrelation and a Na-Al correlation. This correlation is not linear but "segmented" and that the stars are not distributed continuously, but form at least 3 well separated sub-populations. In this aspect M28 resembles NGC~2808 that was found to host at least 5 sub-populations. The presence of a Mg-Al anticorrelation favor massive AGB stars as the main...

  12. New quinolone derivative: Spectroscopic characterization and reactivity study by DFT and MD approaches

    Science.gov (United States)

    Ranjith, P. K.; Mary, Y. Sheena; Panicker, C. Yohannan; Anto, P. L.; Armaković, Stevan; Armaković, Sanja J.; Musiol, Robert; Jampilek, Josef; Van Alsenoy, C.

    2017-05-01

    The spectral characterization of ethyl-4-hydroxy-2-oxo-1, 2-dihydroquinoline-3-carboxylate (EHODQ3C) was performed by FT-IR and FT-Raman spectroscopic techniques and density functional theory computations have been carried using B3LYP/6-311++G(d,p) method. On the basis of potential energy distribution the vibrational assignments of the wavenumbers were proposed. Splitting of the Nsbnd H stretching mode and downshifted from the computed value which indicates the weakening of the Nsbnd H bond. NBO analysis was performed to study donor acceptor interactions. DFT calculations and molecular dynamics (MD) simulations have been combined in order to investigate fundamental reactive properties of the title molecule. To determine important reactive molecule sites we have calculated average local ionization energies (ALIE) and Fukui functions. Sensitivity towards autoxidation mechanism has been investigated by calculation of bond dissociation energies, while stability of title molecule in water has been investigated by calculation of radial distribution functions (RDF) after (MD) simulations. EHODQ3C exhibits inhibitory activity against ACP reductase and appears to be highly selective.

  13. Proper motions of young stars in Chamaeleon. I. A Virtual Observatory study of spectroscopically confirmed members

    CERN Document Server

    Martí, Belén López; Bayo, Amelia; Barrado, David; Solano, Enrique; Rodrigo, Carlos; 10.1051/0004-6361/201220128

    2013-01-01

    (abridged) We want to provide further evidence of the origin of the proposed stellar members of Chamaeleon and to identify interlopers from the foreground \\epsilon Cha and \\eta Cha associations. To this aim, we compile lists of spectroscopically confirmed members of Chamaeleon I and II, \\epsilon Cha and \\eta Cha, and of background objects in the same line of sight. Using Virtual Observatory tools, we cross-match these lists with the UCAC3 catalogue to get the proper motions of the objects. In the vector point diagram, we identify the different moving groups, and use this information to study the membership of proposed candidate members of the associations from the literature. For those objects with available radial velocities, we compute their Galactic space velocities. We look for correlations between the known properties of the objects and their proper motions. The members of the dark clouds exhibit clearly different proper motions from those of the foreground associations and of the background stars. The d...

  14. {sup 1}H NMR spectroscopic studies establish that heparanase is a retaining glycosidase

    Energy Technology Data Exchange (ETDEWEB)

    Wilson, Jennifer C., E-mail: jennifer.wilson@griffith.edu.au [Institute for Glycomics, Griffith University Gold Coast Campus, QLD 4222 (Australia); Laloo, Andrew Elohim [School of Chemistry and Molecular Biosciences, The University of Queensland, Brisbane, QLD 4072 (Australia); Singh, Sanjesh [Institute for Glycomics, Griffith University Gold Coast Campus, QLD 4222 (Australia); Ferro, Vito, E-mail: v.ferro@uq.edu.au [School of Chemistry and Molecular Biosciences, The University of Queensland, Brisbane, QLD 4072 (Australia)

    2014-01-03

    Highlights: •{sup 1}H and {sup 13}C NMR chemical shifts of fondaparinux were fully assigned by 1D and 2D NMR techniques. •Hydrolysis of fondaparinux by heparanase was monitored by {sup 1}H NMR spectroscopy. •Heparanase is established to be a retaining glycosidase. -- Abstract: Heparanase is an endo-β-glucuronidase that cleaves heparan sulfate side chains of proteoglycans in basement membranes and the extracellular matrix (ECM). Heparanase is implicated in several diverse pathological processes associated with ECM degradation such as metastasis, inflammation and angiogenesis and is thus an important target for anti-cancer and anti-inflammatory drug discovery. Heparanase has been classed as belonging to the clan A glycoside hydrolase family 79 based on sequence analysis, secondary structure predictions and mutagenic analysis, and thus it has been inferred that it is a retaining glycosidase. However, there has been no direct experimental evidence to support this conclusion. Herein we describe {sup 1}H NMR spectroscopic studies of the hydrolysis of the pentasaccharide substrate fondaparinux by heparanase, and provide conclusive evidence that heparanase hydrolyses its substrate with retention of configuration and is thus established as a retaining glycosidase. Knowledge of the mechanism of hydrolysis may have implications for future design of inhibitors for this important drug target.

  15. Photometric and spectroscopic study of the intermediate-age open cluster NGC 2355

    Science.gov (United States)

    Donati, P.; Bragaglia, A.; Carretta, E.; D'Orazi, V.; Tosi, M.; Cusano, F.; Carini, R.

    2015-11-01

    In this paper we analyse the evolutionary status and properties of the old open cluster NGC 2355, located in the Galactic anticentre direction, as a part of the long-term programme Bologna Open Clusters Chemical Evolution. NGC 2355 was observed with the Large Binocular Camera at the Large Binocular Telescope using the Bessel B, V, and Ic filters. The cluster parameters have been obtained using the synthetic colour-magnitude diagram method, as done in other papers of this series. Additional spectroscopic observations with the Fibre-fed Echelle Spectrograph at the Nordic Optical Telescope of three giant stars were used to determine the chemical properties of the cluster. Our analysis shows that NGC 2355 has metallicity slightly less than solar, with [Fe/H]= -0.06 dex, age between 0.8 and 1 Gyr, reddening E(B - V) in the range 0.14-0.19 mag, and distance modulus (m - M)0 of about 11 mag. We also investigate the abundances of O, Na, Al, α, iron-peak, and neutron capture elements, showing that NGC 2355 falls within the abundance distribution of similar clusters (same age and metallicity). The Galactocentric distance of NGC 2355 places it at the border between two regimes of metallicity distribution; this makes it an important cluster for the study of the chemical properties and evolution of the disc.

  16. A Spectroscopic Study of the Extreme Black Widow PSR J1311-3430

    CERN Document Server

    Romani, Roger W; Cenko, S Bradley

    2015-01-01

    We report on a series of spectroscopic observations of PSR J1311-3430, an extreme black-widow gamma-ray pulsar with a helium-star companion. In a previous study we estimated the neutron star mass as M_NS= 2.68+/-0.14M_Sun (statistical error), based on limited spectroscopy and a basic (direct heating) light curve model; however, much larger model-dependent systematics dominate the mass uncertainty. Our new spectroscopy reveals a range of complex source behavior. The variable He I companion wind emission lines can dominate broad-band photometry, especially in red filters or near minimum brightness, and the wind flux should complete companion evaporation in a spin-down time. The heated companion face also undergoes dramatic flares, reaching 40,000K over 20% of the star; this is likely powered by a magnetic field generated in the companion. The companion center-of-light radial velocity is now well measured with K_CoL = 615.4+/-5.km/s. We detect non-sinusoidal velocity components due to the heated face flux distri...

  17. Chiral lactic hydrazone derivatives as potential bioactive antibacterial agents: Synthesis, spectroscopic, structural and molecular docking studies

    Science.gov (United States)

    Noshiranzadeh, Nader; Heidari, Azam; Haghi, Fakhri; Bikas, Rahman; Lis, Tadeusz

    2017-01-01

    A series of novel chiral lactic-hydrazone derivatives were synthesized by condensation of (S)-lactic acid hydrazide with salicylaldehyde derivatives and characterized by elemental analysis and spectroscopic studies (FT-IR, 1H NMR and 13C NMR spectroscopy). The structure of one compound was determined by single crystal X-ray analysis. Antibacterial activity of the synthesized compounds was studied against Staphylococcus aureus, Streptococcus pneumonia, Escherichia coli and Pseudomonas aeruginosa as bacterial cultures by broth microdilution method. All of the synthesized compounds showed good antibacterial activity with MIC range of 64-512 μg/mL. Compounds (S,E)-2-hydroxy-N-(2-hydroxy-5-nitrobenzylidene)propanehydrazide (5) and (S,E)-2-hydroxy-N-((3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-4-yl)propanehydrazide (7) were the most effective antibacterial derivatives against S. aureus and E. coli respectively with a MIC value of 64 μg/mL. Bacterial biofilm formation assay showed that these compounds significantly inhibited biofilm formation of P. aeruginosa. Also, in silico molecular docking studies were performed to show lipoteichoic acid synthase (LtaS) inhibitory effect of lactic hydrazone derivatives. The association between electronic and structural effects of some substituents on the benzylidene moiety and the biological activity of these chiral compounds were studied. Structural studies show that compound with higher hydrogen bonding interactions show higher antibacterial activity. The results show chiral hydrazone derivatives based on lactic acid hydrazide could be used as potential lead compounds for developing novel antibacterial agents.

  18. [Studies on laticifers and milk of greater celandine (Chelidonium majus L.) with fluorescence imaging and fluorescence spectroscopic methods].

    Science.gov (United States)

    Póczi, Dorottya; Böddi, Béla

    2010-01-01

    Using fluorescence imaging and fluorescence spectroscopic methods, the localisation of the laticifers and the native spectral properties of the milk were studied in various organs of greater celandine (Chelidonium majus L.). Direct measurements on tissue pieces (without the extraction and the separation of the components) provided information about the complexity of the milk and the various ratios of the alkaloid contents in the tissues. Whole plant were studied in a gel documentation system using ultraviolet light source, while the localisation of the laticifers was observed along the leaf veins in fluorescence microscope, using blue excitation light. Measuring different tissue pieces, fluorescence spectroscopic studies showed that the greater celandine alkaloids have emission bands at 469, 530-531, 553, 572-575 and 592 nm and excitation bands at 365, 370, 386 is 400 nm. These results give a possibility for conclusions about the alkaloid contents and composition or ratios of the alkaloid components in various tissue pieces directly, via comparisons with alkaloid standards.

  19. Near-infrared spectroscopic studies of self-forming lipids and nanovesicles

    Science.gov (United States)

    Bista, Rajan K.; Bruch, Reinhard F.

    2009-02-01

    Lipids and liposomes have remained an active research topic for several decades due to their significance as membrane model. Several vibrational spectroscopic techniques have been developed and employed to study the properties of lipids and liposomes. In this study, near-infrared (NIR) spectroscopy has been used to analyze a suite of synthesized PEGylated lipids trademarked as QuSomesTM. The three amphiphiles used in this study, differ in their apolar hydrophobic chain length and contain various units of polar polyethylene glycol (PEG) head groups. In contrast to conventional phospholipids, this new kind of lipids forms liposomes spontaneously upon hydration, without the supply of external activation energy. Whilst the NIR spectra of QuSomesTM show a common pattern, differences in the spectra are observed which enable the lipids to be distinguished. NIR absorption spectra of these new artificial lipids have been recorded in the spectral range of 4800-9000 cm-1 (~2100-1100 nm) by using a new miniaturized spectrometer based on micro-optical-electro-mechanical systems (MOEMS) technology. In particular, we have established specific band structures as "molecular fingerprints" corresponding to overtones and combinations vibrational modes involving mainly C-H and O-H functional groups for sample analysis of QuSomesTM. Moreover, we have demonstrated that the nanovesicles formed by such lipids in polar solvents show high stability and obey Beer's law at low concentration. The results reported in this study may find applications in various field including the development of lipids based drug delivery systems.

  20. Copper(II) ions interactions in the systems with triamines and ATP. Potentiometric and spectroscopic studies.

    Science.gov (United States)

    Hoffmann, S K; Goslar, J; Bregier-Jarzebowska, R; Gasowska, A; Zalewska, A; Lomozik, L

    2017-09-09

    The mode of interaction and thermodynamic stability of complexes formed in binary and ternary Cu(II)/ATP/triamines systems were studied using potentiometric and spectroscopic (NMR, EPR, UV-Vis) methods. It was found that in binary metal-free systems ATP/HxPA species are formed (PA: Spd=spermidine or 3,3-tri=1,7-diamino-4-azaheptane) where the phosphate groups from nucleotides are preferred negative centers and protonated amine groups of amines are positive centers of reaction. In the ternary systems Cu/ATP/Hx(PA) as well as Cu/(ATP)(PA) species are formed. The type of the formed Cu(II) complexes depends on pH of the solution. For a low pH value the complexation appears between Cu(II) and ATP molecules via oxygen atoms of phosphate groups. For a very high pH value, where ATP is hydrolyzed, the Cu(II) ions are bound to the nitrogen atoms of polyamine molecules. We did not detect any direct coordination of the N7 nitrogen atom of adenosine to Cu(II) ions. It means that the CuN7 interaction is an indirect type and can be due to noncovalent interplay including water molecule. EPR studies were performed at glassy state (77K) after a fast freezing both for binary and ternary systems. The glassy state EPR spectra do not reflect species identified in titration studies indicating significant effect of rapid temperature decrease on equilibrium of Cu(II) complexes. We propose the molecular structure of all the studied complexes at the glassy state deduced from EPR and optical spectroscopy results. Copyright © 2017 Elsevier Inc. All rights reserved.

  1. Study on Thermal Stability and Spectroscopic Properties of Nd3+ -Doped Phosphate Laser Glasses

    Institute of Scientific and Technical Information of China (English)

    Shi Qi; Lv Jingwen; Cheng Hong; Fu Xingguo; Sun Yu

    2004-01-01

    Fluorescence spectra, absorption spectra and thermal stability properties of Nd3 + -doped phosphate laser glasses were tested in this work. We calculated spectroscopic parameters of Nd3 + -doped phosphate laser glasses according to their absorption spectrum. Measuring and calculating linear thermal expansion coefficient, and analysising thermal stability of glasses show that this kind of Nd3 + -doped phosphate laser glasses has thermal expansion coefficient α = 38.75× 10 -7/℃ and optimal spectroscopic properties which extend application range of Nd +3-doped phosphate laser glasses.

  2. End-to-end simulations and planning of a small space telescopes: Galaxy Evolution Spectroscopic Explorer: a case study

    Science.gov (United States)

    Heap, Sara; Folta, David; Gong, Qian; Howard, Joseph; Hull, Tony; Purves, Lloyd

    2016-08-01

    Large astronomical missions are usually general-purpose telescopes with a suite of instruments optimized for different wavelength regions, spectral resolutions, etc. Their end-to-end (E2E) simulations are typically photons-in to flux-out calculations made to verify that each instrument meets its performance specifications. In contrast, smaller space missions are usually single-purpose telescopes, and their E2E simulations start with the scientific question to be answered and end with an assessment of the effectiveness of the mission in answering the scientific question. Thus, E2E simulations for small missions consist a longer string of calculations than for large missions, as they include not only the telescope and instrumentation, but also the spacecraft, orbit, and external factors such as coordination with other telescopes. Here, we illustrate the strategy and organization of small-mission E2E simulations using the Galaxy Evolution Spectroscopic Explorer (GESE) as a case study. GESE is an Explorer/Probe-class space mission concept with the primary aim of understanding galaxy evolution. Operation of a small survey telescope in space like GESE is usually simpler than operations of large telescopes driven by the varied scientific programs of the observers or by transient events. Nevertheless, both types of telescopes share two common challenges: maximizing the integration time on target, while minimizing operation costs including communication costs and staffing on the ground. We show in the case of GESE how these challenges can be met through a custom orbit and a system design emphasizing simplification and leveraging information from ground-based telescopes.

  3. Synthesis, X-ray crystallographic, spectroscopic and computational studies of aminothiazole derivatives

    Science.gov (United States)

    Adeel, Muhammad; Braga, Ataualpa A. C.; Tahir, Muhammad Nawaz; Haq, Fazal; Khalid, Muhammad; Halim, Mohammad A.

    2017-03-01

    Aminothiazole organic compounds have diverse biological applications. Herein we report the synthesis of two aminothiazole derivatives: 4-(biphenyl-4-yl)thiazol-2-amine (1) and 4-(2‧,4‧-difluorobiphenyl-4-yl)thiazol-2-amine (2) via Suzuki-Miyaura cross coupling reaction. The chemical structures of 1 and 2 are confirmed using 1HNMR, 13CNMR, FT-IR, UV-Vis and single crystal x-ray studies. The XRD study reveals that the both solid state structures (1) and (2) are diffused to form poly chain structures due to presence of intra molecular hydrogen bonding (H.B). Furthermore, these compounds were analysed by density functional theory (DFT) at M06-2X/6-311G(d,p), B3LYP/6-31G(d) B3LYP/6-31G(d,p) and B3LYP/6-311G(2d,p) level of theories to obtain optimized geometry, electronic and spectroscopic properties. DFT optimized geometry supports the experimental XRD parameters. Natural bond orbital (NBO) calculation predicted the hyper conjugative interaction and hydrogen bonding in all derivatives. The FT-IR and thermodynamic studies also confirm the presence of hydrogen bonding network in the dimers which agrees well with the XRD results. Moreover, UV-Vis analysis reveals that maximum excitations take place in 1 and 2 due to HOMO → LUMO(98%) and HOMO → LUMO(97%) respectively which show good agreement to experimental data. The first order hyperpolarizability of both molecules is remarkably greater than the value of urea. The global reactivity parameters which are obtained by frontier molecular orbitals disclose that the molecules might be bioactive.

  4. Line narrowing spectroscopic studies of DNA-carcinogen adducts and DNA-dye complexes

    Energy Technology Data Exchange (ETDEWEB)

    Suh, Myungkoo

    1995-12-06

    Laser-induced fluorescence line narrowing and non-line narrowing spectroscopic methods were applied to conformational studies of stable DNA adducts of the 7{beta}, 8{alpha}-dihydoxy-9{alpha}, l0{alpha}-epoxy-7,8,9, 10-tetrahydrobenzo[{alpha}]pyrene (anti-BPDE). Stereochemically distinct (+)-trans-, ({minus})-trans-, (+)-cis- and ({minus})-cis adducts of anti-BPDE bound to exocyclic amino group of the central guanine in an 11-mer oligonucleotide, exist in a mixture of conformations in frozen aqueous buffer matrices. The (+)-trans adduct adopts primarily an external conformation with a smaller fraction ( {approximately} 25 %) exists in a partially base-stacked conformation. Both cis adducts were found to be intercalated with significant {pi}-{pi} stacking interactions between the pyrenyl residues and the bases. Conformations of the trans-adduct of (+)-anti -BPDE in 11-mer oligonucleotides were studied as a function of flanking bases. In single stranded form the adduct at G{sub 2} or G{sub 3} (5 ft-flanking, base guanine) adopts a conformation with strong, interaction with the bases. In contrast, the adduct with a 5ft-flanking, thymine exists in a primarily helixexternal conformation. Similar differences were observed in the double stranded oligonucleotides. The nature of the 3ft-flanking base has little influence on the conformational equilibrium of the (+)-trans-anti BPDE-dG adduct. The formation and repair of BPDE-N{sup 2}-dG in DNA isolated from the skin of mice treated topically with benzo[{alpha}]pyrene (BP) was studied. Low-temperature fluorescence spectroscopy of the intact DNA identified the major adduct as (+)-trans-anti-BPDE-N-dG, and the minor adduct fraction consisted mainly of (+)-cis-anti-BPDE-N{sup 2}-dG.

  5. Synthesis and spectroscopic studies of the aminoglycoside (neomycin)--perylene conjugate binding to human telomeric DNA.

    Science.gov (United States)

    Xue, Liang; Ranjan, Nihar; Arya, Dev P

    2011-04-12

    Synthesis of a novel perylene-neomycin conjugate (3) and the properties of its binding to human telomeric G-quadruplex DNA, 5'-d[AG3(T2AG3)3] (4), are reported. Various spectroscopic techniques were employed to characterize the binding of conjugate 3 to 4. A competition dialysis assay revealed that 3 preferentially binds to 4, in the presence of other nucleic acids, including DNA, RNA, DNA-RNA hybrids, and other higher-order structures (single strands, duplexes, triplexes, other G-quadruplexes, and the i-motif). UV thermal denaturation studies showed that thermal stabilization of 4 increases as a function of the increasing concentration of 3. The fluorescence intercalator displacement (FID) assay displayed a significantly tighter binding of 3 with 4 as compared to its parent constituents [220-fold stronger than neomycin (1) and 4.5-fold stronger than perylene diamine (2), respectively]. The binding of 3 with 4 resulted in pronounced changes in the molar ellipticity of the DNA absorption region as confirmed by circular dichroism. The UV-vis absorption studies of the binding of 3 to 4 resulted in a red shift in the spectrum of 3 as well as a marked hypochromic change in the perylene absorption region, suggesting that the ligand-quadruplex interaction involves stacking of the perylene moiety. Docking studies suggest that the perylene moiety serves as a bridge that end stacks on 4, making contacts with two thymine bases in the loop, while the two neomycin moieties branch into the grooves of 4.

  6. Line narrowing spectroscopic studies of DNA-carcinogen adducts and DNA-dye complexes

    Energy Technology Data Exchange (ETDEWEB)

    Suh, Myungkoo [Iowa State Univ., Ames, IA (United States)

    1995-12-06

    Laser-induced fluorescence line narrowing and non-line narrowing spectroscopic methods were applied to conformational studies of stable DNA adducts of the 7β, 8α-dihydoxy-9α, l0α-epoxy-7,8,9, 10-tetrahydrobenzo[α]pyrene (anti-BPDE). Stereochemically distinct (+)-trans-, (-)-trans-, (+)-cis- and (-)-cis adducts of anti-BPDE bound to exocyclic amino group of the central guanine in an 11-mer oligonucleotide, exist in a mixture of conformations in frozen aqueous buffer matrices. The (+)-trans adduct adopts primarily an external conformation with a smaller fraction ( ~25 %) exists in a partially base-stacked conformation. Both cis adducts were found to be intercalated with significant π-π stacking interactions between the pyrenyl residues and the bases. Conformations of the trans-adduct of (+)-anti -BPDE in 11-mer oligonucleotides were studied as a function of flanking bases. In single stranded form the adduct at G2 or G3 (5 ft-flanking, base guanine) adopts a conformation with strong, interaction with the bases. In contrast, the adduct with a 5ft-flanking, thymine exists in a primarily helixexternal conformation. Similar differences were observed in the double stranded oligonucleotides. The nature of the 3ft-flanking base has little influence on the conformational equilibrium of the (+)-trans-anti BPDE-dG adduct. The formation and repair of BPDE-N2-dG in DNA isolated from the skin of mice treated topically with benzo[α]pyrene (BP) was studied. Low-temperature fluorescence spectroscopy of the intact DNA identified the major adduct as (+)-trans-anti-BPDE-N-dG, and the minor adduct fraction consisted mainly of (+)-cis-anti-BPDE-N2-dG.

  7. Spectroscopic investigation of europium benzoate in acetonitrile: Luminescence enhancement and complexation studies

    Energy Technology Data Exchange (ETDEWEB)

    Kumar, Satendra; Maji, S. [Materials Chemistry Division, Chemistry Group, Indira Gandhi Centre for Atomic Research, Kalpakkam 603102 (India); Joseph, M. [Fuel Chemistry Division, Chemistry Group, Indira Gandhi Centre for Atomic Research, Kalpakkam 603102 (India); Sankaran, K., E-mail: ksran@igcar.gov.in [Materials Chemistry Division, Chemistry Group, Indira Gandhi Centre for Atomic Research, Kalpakkam 603102 (India)

    2015-05-15

    Luminescence from Eu{sup 3+} complexed with benzoic acid (BA) has been studied using acetonitrile (MeCN) as solvent. More than two orders luminescence enhancement is found as compared to Eu{sup 3+}–BA complex in aqueous medium. The lifetime of Eu{sup 3+} in this complex is 900 μs which is much higher as compared to 118 μs in aqueous medium, suggesting the luminescence enhancement is a result of reduction in non-radiative decay channels in MeCN medium. Luminescence spectroscopy along with UV–vis spectroscopy is used to study the complexation behavior of Eu{sup 3+}–BA in this medium. In contrary to aqueous medium where Eu{sup 3+}–BA forms ML and ML{sub 2} type species, spectroscopic data reveal formation of only ML{sub 3} complex with composition Eu(BA){sub 3}(MeCN){sub 6} in MeCN medium. Absorbance, luminescence lifetimes and the ratio of areas of 615–592 nm peaks are used in HypSpec computation program to determine the log β for the ML{sub 3} complex. - Highlights: • Luminescence and complexation of Eu{sup 3+}–BA have been studied in MeCN. • The luminescence intensity of Eu{sup 3+}–BA is 320 times more in MeCN compared to aqueous medium. • Luminescence enhancement is a result of sensitization and reduction in non-radiative decay channels in MeCN. • Eu{sup 3+} forms only ML{sub 3} type complex with BA in MeCN contrary to aqueous medium where it forms ML and ML{sub 2} type species.

  8. Spectroscopic Studies of Atomic and Molecular Processes in the Edge Region of Magnetically Confined Fusion Plasmas

    Science.gov (United States)

    Hey, J. D.; Brezinsek, S.; Mertens, Ph.; Unterberg, B.

    2006-12-01

    Edge plasma studies are of vital importance for understanding plasma-wall interactions in magnetically confined fusion devices. These interactions determine the transport of neutrals into the plasma, and the properties of the plasma discharge. This presentation deals with optical spectroscopic studies of the plasma boundary, and their rôle in elucidating the prevailing physical conditions. Recorded spectra are of four types: emission spectra of ions and atoms, produced by electron impact excitation and by charge-exchange recombination, atomic spectra arising from electron impact-induced molecular dissociation and ionisation, visible spectra of molecular hydrogen and its isotopic combinations, and laser-induced fluorescence (LIF) spectra. The atomic spectra are strongly influenced by the confining magnetic field (Zeeman and Paschen-Back effects), which produces characteristic features useful for species identification, temperature determination by Doppler broadening, and studies of chemical and physical sputtering. Detailed analysis of the Zeeman components in both optical and LIF spectra shows that atomic hydrogen is produced in various velocity classes, some related to the relevant molecular Franck-Condon energies. The latter reflect the dominant electron collision processes responsible for production of atoms from molecules. This assignment has been verified by gas-puffing experiments through special test limiters. The higher-energy flanks of hydrogen line profiles probably also show the influence of charge-exchange reactions with molecular ions accelerated in the plasma sheath (`scrape-off layer') separating limiter surfaces from the edge plasma, in analogy to acceleration in the cathode-fall region of gas discharges. While electron collisions play a vital rôle in generating the spectra, ion collisions with excited atomic radiators act through re-distribution of population among the atomic fine-structure sublevels, and momentum transfer to the atomic nuclei

  9. Spectroscopic studies of the interaction mechanisms between mono-caffeoylquinic acids and transferrin

    Science.gov (United States)

    Guan, Yanqing; Dong, Jing; Chen, Shizhong; Liu, Meixian; Wang, Daidong; Zhang, Xiaotian; Wang, Hong; Lin, Zongtao

    2017-06-01

    Transferrin (Tf) is an important protein responsible for circulating and transporting iron into cytoplasm. Tf can be taken into cells through endocytosis mediated by Tf receptor, which usually overexpresses in cancer cells. The Tf-Tf receptor pathway opens a possible avenue for novel targeted cancer therapy by utilizing Tf-binding active compounds. Among which, anti-cancer active caffeoylquinic acids (CQAs) were recently found to be promising Tf-binders by our group. For better understanding the anti-cancer activities of CQAs, it is important to unveil the binding mechanisms between CQAs and Tf. In this study, the fluorescence quenching, surface plasmon resonance (SPR), circular dichroism (CD) and molecular docking were used to investigate the interactions between CQA and Tf. The results showed that the calculated apparent association constants of interactions between 1-, 3-, 4- and 5-CQA and Tf at 298 K were 7.97 × 105 M- 1, 4.36 × 107 M- 1, 6.58 × 105 M- 1 and 4.42 × 106 M- 1, respectively. The thermodynamic parameters indicated that the interaction between 1-, 3-, 5-CQA and Tf is due to H-bonding, and electrostatic interactions were likely involved in the binding of 4-CQA and Tf. The CD results indicated that bindings of 1-CQA, 4-CQA and 5-CQA with Tf resulted in more stretched β-turn and random coil translated from β-sheet. In contrast, 3-CQA led to more stable a-helix conformation. Molecular docking studies of CQAs with Tf further displayed that CQAs were able to interact with residues near Fe3 + binding site. The spectroscopic studies revealed the action mechanisms, thermodynamics and interacting forces between CQAs and Tf, and thus are helpful for future design and discovery of Tf-binders for targeted cancer therapy applying Tf-Tf receptor pathway.

  10. Synthesis, Spectroscopic, Structural and Quantum Chemical Studies of a New Imine Oxime and Its Palladium(II) Complex: Hydrolysis Mechanism.

    Science.gov (United States)

    Kaya, Yunus; Yilmaz, Veysel T; Buyukgungor, Orhan

    2016-01-21

    In this work, we report synthesis, crystallographic, spectroscopic and quantum chemical studies of a new imine oxime, namely (4-nitro-phenyl)-(1-phenyl-ethylimino)-acetaldehyde oxime (nppeieoH). Spectroscopic and X-ray diffraction studies showed that nppeieoH is hydrolyzed in aqueous solution, forming nitroisonitrosoacetophenone (ninap) and the hydrolysis product binds to Pd(II) to yield [Pd(nppeieo)(ninap)]. The mechanism of the hydrolysis reaction has been theoretically investigated in detail, using density functional theory (DFT) with the B3LYP method. The vibrational and the electronic spectra of nppeieoH and its Pd(II) complex, the HOMO and LUMO analysis, Mulliken atomic charges and molecular electrostatic potential were also performed. The predicted nonlinear optical properties of both compounds are higher than those of urea.

  11. Simulation studies and spectroscopic measurements of a position sensitive detector based on pixelated CdTe crystals

    CERN Document Server

    Karafasoulis, K; Seferlis, S; Kaissas, I; Lambropoulos, C; Loukas, D; Potiriadis, C

    2010-01-01

    Simulation studies and spectroscopic measurements are presented regarding the development of a pixel multilayer CdTe detector under development in the context of the COCAE project. The instrument will be used for the localization and identification of radioactive sources and radioactively contaminated spots. For the localization task the Compton effect is exploited. The detector response under different radiation fields as well as the overall efficiency of the detector has been evaluated. Spectroscopic measurements have been performed to evaluate the energy resolution of the detector. The efficiency of the event reconstruction has been studied in a wide range of initial photon energies by exploiting the detector's angular resolution measure distribution. Furthermore, the ability of the COCAE detector to localize radioactive sources has been investigated.

  12. Raman spectroscopic study of alunite occurrences in the Sapes porphyry-epithermal deposit, NE Greece

    Science.gov (United States)

    Papazotos, Panagiotis; Perraki, Maria; Voudouris, Panagiotis; Skliros, Vasilios

    2017-04-01

    The Sapes area, Northeastern Greece, represent a deeply eroded Oligocene volcanic edifice built up of post-collisional intermediate-to-acidic intrusives and their volcanic equivalents. The area hosts a telescoped porphyry-epithermal system and associated high-sulfidation epithermal Au-Ag-Cu-Bi-Te mineralization within advanced argillic alteration lithocaps (Voudouris, 2014). Alunite is a common mineralogical constituent among the advanced argillic alteration assemblages and it is a hydrated aluminium potassium sulfate mineral with a general formula KAl3(SO4)2(OH)6. The objective of this work is to study the alunites samples in the Sapes porphyry-epithermal deposit by means of Raman spectroscopy, as it has been shown to be a useful tool in studying the alunite structure, either natural or synthetic (Frost et al., 2006; Maubec et al., 2012). Raman spectra were excited employing a 532 nm laser at a resolution of 2 cm-1 in the range of 100-4000 cm-1. Raman spectra exhibit distinguished bands at 162 cm-1, attributed to translational mode of cations and or librational and translational modes of SO42-, at 235 cm-1 suggesting framework deformations including the SO42- entities as a whole or attributed to OH/O hydrogen bond stretching mode, a weak band at 385 cm-1 may corresponding to Al-OH stretching vibrations, a moderate band at 564 cm-1 assigned to Al-O and OH deformation modes, bands at 484 and 653 cm-1 respectively due to v2(SO42-) and v4(SO42-) bending modes, a very strong vibration at 1025 cm-1 that is ascribed to the v1 stretching vibration of the SO42- bands located at 1080 and 1186 cm-1 due to v3(SO42-) stretching modes and finally two bands at 3480 cm-1 and 3502 cm-1 that are assigned to the OH stretching vibrations (Breitinger et al., 1997; Frost et al., 2006; Maubec et al., 2012 and references therein). A Raman and FTIR spectroscopic future work will focus on the comparative study among the alunites occurrences in Greece (Sapes, Limnos, Lesvos and Milos), so

  13. Spectroscopic Study of Methylglyoxal and its Hydrates : a Gaseous Precursor of Secondary Organic Aerosols.

    Science.gov (United States)

    Bteich, Sabath; Goubet, Manuel; Margulès, L.; Motiyenko, R. A.; Huet, T. R.

    2016-06-01

    Secondary organic aerosols (SOA) have a significant effect on climate change. They are mainly produced in the atmosphere by oxidation of gaseous precursors. Fu et al. have suggested trans-methylglyoxal (MG) as a possible precursor of SOA in the cloud for its presence in large quantities in the atmosphere. The characterization of SOAs precursors by laboratory spectroscopy allows providing elements for the understanding of the process of formation of these aerosols. For this purpose, we completed the existing pure rotational spectrum of MG in the 12-40 GHz range by new records in a supersonic jet in the 4-20 GHz range (FTMW) and at room temperature in the 150-500 GHz range (mm/submm-wave spectrometer). The analysis was made with the support of quantum chemistry calculations (MP2/CBS and B98/CBS using the Gaussian 09 software). The adjustment of the spectroscopic parameters, taking into account the internal rotation related to the presence of a methyl group, was performed using the RAM36 code. The spectra have been reproduced at the experimental precision up to maximal values of J and K_a equal to 85 and 35, respectively. The data obtained for the isolated molecule, both experimentally and theoretically, will allow the study of its hydrated complexes and, by comparison, will give access to (micro-) hydration properties. For this purpose, two stable complexes predicted by theoretical calculations will be studied. T.- M. Fu et al., J. Geophys. Res., 113, (2008). C.E. Dyltick-Brenzinger and A. Bauder, Chem. Phys. 30, 147 (1978).

  14. Spectroscopic and molecular docking techniques study of the interaction between oxymetholone and human serum albumin

    Energy Technology Data Exchange (ETDEWEB)

    Madrakian, Tayyebeh, E-mail: madrakian@basu.ac.ir; Bagheri, Habibollah; Afkhami, Abbas; Soleimani, Mohammad

    2014-11-15

    In this study, the binding of oxymetholone (OXM), a doping drug, to human serum albumin (HSA) was explored at pH 7.40 by spectroscopic methods including spectrofluorimetry, three dimensional excitation–emission matrix (3D EEM), UV–vis absorption, resonance rayleigh scattering (RRS) and molecular docking. The fluorescence results showed that there was a considerable quenching of the intrinsic fluorescence of HSA upon binding to OXM by static quenching mechanism. The Stern–Volmer quenching constants (K{sub SV}) between OXM and HSA at three different temperatures 295, 303, 308 K, were obtained as 4.63×10{sup 4}, 3.05×10{sup 4} and 1.49×10{sup 4} L mol{sup −1}, respectively. Furthermore this interaction was confirmed by UV–vis spectrophotometric and RRS techniques. The binding site number, n, apparent binding constant, K{sub b}, and corresponding thermodynamic parameters (ΔS, ΔH and ΔG) were measured at different temperatures. The Van der Waals and hydrogen-bond forces were found to stabilize OXM–HSA complex. The distance (r) between the donor and acceptor was obtained from Förster's theory of fluorescence resonance energy transfer (FRET) and found to be 1.67 nm. The 3D EEM showed that OXM slightly changes the secondary structure of HSA. Furthermore, the molecular docking was employed for identification of drug binding sites and interaction of OXM with amino acid residues. - Highlights: • The binding of OXM as a doping drug with HSA was studied by different techniques. • The binding constant of HSA–OXM was calculated. • The binding site of OXM on HSA was characterized with molecular docking. • The thermodynamic parameters were calculated according to fluorescence technique.

  15. Spectroscopic performance studies of 4H-SiC detectors for fusion alpha-particle diagnostics

    Science.gov (United States)

    Raja, P. Vigneshwara; Akhtar, Jamil; Rao, C. V. S.; Vala, Sudhirsinh; Abhangi, Mitul; Murty, N. V. L. Narasimha

    2017-10-01

    The spectroscopic performances of Schottky barrier diodes (SBDs) and bulk detectors fabricated on n-type epitaxial 4H-SiC and high-purity semi-insulating (HPSI) 4H-SiC substrates are studied using 241Am alpha-particles. The spectral responses of the SBD detectors reveal a good energy resolution of 55 keV FWHM (∼1%) at -60 V, and ∼90% charge collection efficiency (CCE) at -100 V. The collected signal charge is stable with time in the SBD detectors; hence polarization effects are not noticed, indicating the good crystalline quality of the epitaxial 4H-SiC for detector applications. On the contrary, a poor energy resolution of 675 keV FWHM (12.3%) at -400 V and a maximum CCE of 28% at -500 V are obtained for the bulk detectors. Moreover, the CCE is found to decrease with time after the application of bias voltage implying the polarization phenomenon. Accordingly, the steady-state CCE of the bulk detectors at -500V is decreased to 13% from its initial value. The inferior spectral response of the bulk detectors is possibly due to the charge trapping and polarization effects. Furthermore, the neutron irradiation effects on the α-particle spectral response of the detectors are examined up to a fluence of 1011 n/cm2. To study the reliability of the SBD detectors at higher irradiation levels, the 14.1 MeV neutron irradiation induced changes in the electrical characteristics of the SBD are investigated up to a fluence of 2 × 1015n/cm2 by device simulations and the probable degradation in the detector response is analyzed. Finally, the possibility of employing 4H-SiC detectors for the fusion alpha-particle diagnostics is discussed.

  16. In situ spectroscopic studies on vapor phase catalytic decomposition of dimethyl oxalate.

    Science.gov (United States)

    Hegde, Shweta; Tharpa, Kalsang; Akuri, Satyanarayana Reddy; K, Rakesh; Kumar, Ajay; Deshpande, Raj; Nair, Sreejit A

    2017-03-15

    Dimethyl Oxalate (DMO) has recently gained prominence as a valuable intermediate for the production of compounds of commercial importance. The stability of DMO is poor and hence this can result in the decomposition of DMO under reaction conditions. The mechanism of DMO decomposition is however not reported and more so on catalytic surfaces. Insights into the mechanism of decomposition would help in designing catalysts for its effective molecular transformation. It is well known that DMO is sensitive to moisture, which can also be a factor contributing to its decomposition. The present work reports the results of decomposition of DMO on various catalytic materials. The materials studied consist of acidic (γ-Al2O3), basic (MgO), weakly acidic (ZnAl2O4) and neutral surfaces such as α-Al2O3 and mesoporous precipitated SiO2. Infrared spectroscopy is used to identify the nature of adsorption of the molecule on the various surfaces. The spectroscopy study is done at a temperature of 200 °C, which is the onset of gas phase decomposition of DMO. The results indicate that the stability of DMO is lower than the corresponding acid, i.e. oxalic acid. It is also one of the products of decomposition. Spectroscopic data suggest that DMO decomposition is related to surface acidity and the extent of decomposition depends on the number of surface hydroxyl groups. Decomposition was also observed on α-Al2O3, which was attributed to the residual surface hydroxyl groups. DMO decomposition to oxalic acid was not observed on the basic surface (MgO).

  17. Laser-Raman and FT-IR spectroscopic studies of peptide-analogues of silkmoth chorion protein segments.

    Science.gov (United States)

    Benaki, D C; Aggeli, A; Chryssikos, G D; Yiannopoulos, Y D; Kamitsos, E I; Brumley, E; Case, S T; Boden, N; Hamodrakas, S J

    1998-07-01

    Silkmoth chorion, the proteinaceous major component of the eggshell, with extraordinary mechanical and physiological properties, consists of a complex set of proteins, which have a tripartite structure: a central, evolutionarily conserved, domain and two more variable 'arms'. Peptide-analogues of silkmoth chorion protein central domain segments have been synthesized. Laser-Raman and infrared spectroscopic studies suggest the preponderance of antiparallel beta-pleated sheet structure for these peptides, both in solution and in the solid state.

  18. Interactions between oxovanadium (IV), glycylvaline and imidazoles: An aqueous potentiometric and spectroscopic study

    Indian Academy of Sciences (India)

    N Patel; V K Soni; K K Shukla; S Sharma; K B Pandeya

    2002-02-01

    Speciation has been determined in aqueous oxovanadium, glycylvaline and imidazoles at 25 ± 1° C and = 0.1M NaClO4 using a combination of potentiometry, and visible and EPR spectroscopy. Results of potentiometric and spectroscopic methods are consistent. Calculations of stability constants have been made using the SCOGS computer program.

  19. Introducing Students to a Synthetic and Spectroscopic Study of the Free Radical Chlorine Dioxide

    Science.gov (United States)

    Sutton, Sarah C.; Cleland, Walter E.; Hammer, Nathan I.

    2017-01-01

    This advanced undergraduate chemistry laboratory exercise takes advantage of the unique spectroscopic properties of the free radical chlorine dioxide to allow for a direct comparison of its symmetric stretch in both the ground and excited states. It incorporates several subject areas covered in an undergraduate chemistry degree (synthesis,…

  20. Analytical Study of Thermonuclear Reaction Probability Integrals

    CERN Document Server

    Chaudhry, M A; Mathai, A M

    2000-01-01

    An analytic study of the reaction probability integrals corresponding to the various forms of the slowly varying cross-section factor $S(E)$ is attempted. Exact expressions for reaction probability integrals are expressed in terms of the extended gamma functions.

  1. Raman spectroscopic study of phase stability and anharmonicity in Bi{sub 12}TiO{sub 20}

    Energy Technology Data Exchange (ETDEWEB)

    Rao, Rekha, E-mail: rekhar@barc.gov.in [Solid State Physics Division, Bhabha Atomic Research Center, Mumbai 400 085 (India); Salke, Nilesh P. [Solid State Physics Division, Bhabha Atomic Research Center, Mumbai 400 085 (India); Garg, Alka B. [High Pressure and Synchrotron Radiation Physics Division, Bhabha Atomic Research Center, Mumbai 400 085 (India)

    2013-05-15

    Raman spectroscopic studies on lead-free piezo-electric compound Bi{sub 12}TiO{sub 20} is reported as a function of pressure upto 25 GPa at room temperature. Results indicate that the compound remains in stable crystalline phase upto 25 GPa. Temperature dependent Raman spectroscopic investigations on Bi{sub 12}TiO{sub 20} indicate that the compound is also stable at high temperatures upto 850 K. From measurements of temperature and pressure dependence of Raman mode frequencies, intrinsic anharmonic parameters are calculated for each of the Raman active modes which are useful in modeling of thermodynamic entities. The results are compared with that of analogous compound Bi{sub 12}SiO{sub 20}. Highlights: ► Raman spectroscopic study of Bi{sub 12}TiO{sub 20} is carried out at high pressure/temperature. ► This study indicates a good structural stability of Bi{sub 12}TiO{sub 20}. ► Bi{sub 12}TiO{sub 20} is an ideal system to evaluate the anharmonicity of vibrational modes.

  2. Determining uranium speciation in contaminated soils by molecular spectroscopic methods: Examples from the Uranium in Soils Integrated Demonstration

    Energy Technology Data Exchange (ETDEWEB)

    Allen, P.G.; Berg, J.M.; Chisholm-Brause, C.J.; Conradson, S.D.; Donohoe, R.J.; Morris, D.E.; Musgrave, J.A.; Tait, C.D.

    1994-03-01

    The US Department of Energy`s former uranium production facility located at Fernald, OH (18 mi NW of Cincinnati) is the host site for an Integrated Demonstration for remediation of uranium-contaminated soils. A wide variety of source terms for uranium contamination have been identified reflecting the diversity of operations at the facility. Most of the uranium contamination is contained in the top {approximately}1/2 m of soil, but uranium has been found in perched waters indicating substantial migration. In support of the development of remediation technologies and risk assessment, we are conducting uranium speciation studies on untreated and treated soils using molecular spectroscopies. Untreated soils from five discrete sites have been analyzed. We have found that {approximately}80--90% of the uranium exists as hexavalent UO{sub 2}{sup 2+} species even though many source terms consisted of tetravalent uranium species such as UO{sub 2}. Much of the uranium exists as microcrystalline precipitates (secondary minerals). There is also clear evidence for variations in uranium species from the microscopic to the macroscopic scale. However, similarities in speciation at sites having different source terms suggest that soil and groundwater chemistry may be as important as source term in defining the uranium speciation in these soils. Characterization of treated soils has focused on materials from two sites that have undergone leaching using conventional extractants (e.g., carbonate, citrate) or novel chelators such as Tiron. Redox reagents have also been used to facilitate the leaching process. Three different classes of treated soils have been identified based on the speciation of uranium remaining in the soils. In general, the effective treatments decrease the total uranium while increasing the ratio of U(IV) to U(VI) species.

  3. Study on the interaction between amphiphilic drug and bovine serum albumin: A thermodynamic and spectroscopic description

    Energy Technology Data Exchange (ETDEWEB)

    Rub, Malik Abdul, E-mail: malikrub@gmail.com [Chemistry Department, Faculty of Science, King Abdulaziz University, Jeddah-21589 (Saudi Arabia); Khan, Javed Masood [Interdisciplinary Biotechnology Unit, Aligarh Muslim University, Aligarh 202002 (India); Asiri, Abdullah M. [Chemistry Department, Faculty of Science, King Abdulaziz University, Jeddah-21589 (Saudi Arabia); Center of Excellence for Advanced Materials Research, King Abdulaziz University, Jeddah-21589 (Saudi Arabia); Khan, Rizwan Hasan, E-mail: rizwanhkhan1@gmail.com [Interdisciplinary Biotechnology Unit, Aligarh Muslim University, Aligarh 202002 (India); Kabir-ud-Din [Department of Applied Chemistry, Aligarh Muslim University, Aligarh-202002 (India)

    2014-11-15

    Herein we report the interaction of amphiphilic drug clomipramine hydrochloride (CLP—a tricyclic antidepressant) with bovine serum albumin (BSA) studied by fluorescence, UV–vis, and circular dichroism (CD) spectroscopic techniques. Clomipramine hydrochloride is used to treat a variety of mental health problems. The quenching rate constant (k{sub q}) values, calculated according to the fluorescence data, decrease with increase in temperature indicating the static quenching procedure for the CLP–BSA interaction. The association binding constants (K{sub A}), evaluated at different conditions, and the thermodynamic parameters (free energy, enthalpy and entropy changes) indicate that the hydrophobic forces play a major role in the binding interaction of drug. The interaction of BSA with CLP was further confirmed by UV absorption spectra. Blue shift of position was detected due to the complex formation between the BSA–CLP. The molecular distance, r{sub 0}, between donor (BSA) and acceptor (CLP) was estimated by fluorescence resonance energy transfer (FRET) whose value (4.47 nm) suggests high probability of static quenching interaction. The CD results prove the conformational changes in the BSA on binding with the drug. Thus, the results supply qualitative and quantitative understanding of the binding of BSA to CLP, which is important in understanding their effect as therapeutic agents. - Highlights: • BSA can be considered as a good carrier for transportation of CLP in vivo. • The fluorescence results indicated the presence of static quenching mechanism in the binding process. • CD spectra showed the change in molecular conformation of BSA in the presence of CLP. • The results have applicability in model drug delivery.

  4. Novel infrared spectroscopic techniques for the study of adsorbed proteins on photoactive thin films

    Science.gov (United States)

    Angle, Taylor Allan

    Through the development of attenuated total reflection (ATR) Fourier transform infrared (FTIR) spectroscopic techniques, as well as biocompatible nanoporous gold film confining layers and photoactive nanocrystal cadmium telluride (CdTe) thin films, a system capable of in situ study of adsorbed protein films on photoactive layers was created. Due to the oxygen intolerance of the enzyme of interest for this work (a [FeFe]-hydrogenase from Clostridium acetobutylicum), techniques were developed in a manner conducive to anaerobic environments. Solid-state ligand exchange processes were shown to have no detrimental effect on the continued ability of nanocrystal CdTe layers to reduce species via the transfer of photogenerated electrons. Nanoporous gold films were shown to effectively confine poorly bound surface species including nanocrystal CdTe layers and adsorbed protein films. An ATR "stack'' structure, consisting of a silicon wafer coupled to a zinc selenide ATR crystal by a high index optical coupling fluid, was designed and implemented, leading to a tunable optical structure for use with existing ATR setups. This ATR stack was shown to maintain resolution and signal intensity of traditional ATR configurations for both aqueous and solid-state samples. Through the use of coupled silicon wafers, we significantly increased both sample throughput and the number of available chemical processes by replacing the expensive ATR crystals as the default sample substrate. Shown herein to function as initially intended, these novel methods provide the groundwork for more complex experiments, such as an in situ monitoring of the photooxidation of surface-bound hydrogenases.

  5. Spectroscopic study on sorption of hydrogen sulfide by means of red soil.

    Science.gov (United States)

    Ko, T H; Chu, H

    2005-07-01

    This paper reports the results of the characterization of red soils in relation to the sorption of H2S from coal gas at 500 degrees C by spectroscopic techniques in order to provide more information on red soils' structural change both before and after reaction. In addition, by-products analysis has also been studied using Fourier transform infrared (FTIR) spectroscopy. Before and after the experiments the red soils were characterized with X-ray powder diffraction (XRPD), energy dispersion spectrum (EDS), X-ray photoelectron spectroscopy (XPS) and FTIR spectroscopy. XRPD results indicate that iron oxide species disappear from the original to reacted red soil. EDS analysis shows that a significant amount of sulfur is present in the reacted red soil, which is in agreement with the results of the elemental analysis and the calculated value based on breakthrough curve. XPS regression fitting results further indicate that sulfur retention may be associated with the iron oxides. S 2p XPS fittings point out that the major sulfur species present in the reacted red soil are composed of S(-2), elemental sulfur, polysulfide, sulfite and sulfate. Additionally, the binding energy of iron shifts to a lower position for the reacted red soil, which indicates that iron oxides in the original red soil have been converted into iron sulfide. Appreciable amounts of the by-products CO2, SO2 and COS are detected by on-line FTIR spectroscopy during the initial and later stages of the sorption process. The formation of CO2 is related to the water-shift reaction, and SO2 is probably attributable to the reaction of organic matters and H2S. The concentration of COS is quantified by GC/FPD and found it to be about 350 ppm, which is close to the equilibrium concentration of the reaction of inlet CO and H2S at a temperature of 500 degrees C.

  6. Solvatochromism of 9,10-phenanthrenequinone: An electronic and resonance Raman spectroscopic study

    Energy Technology Data Exchange (ETDEWEB)

    Ravi Kumar, Venkatraman; Rajkumar, Nagappan; Umapathy, Siva, E-mail: umapathy@ipc.iisc.ernet.in

    2015-01-14

    Solvent effects play a vital role in various chemical, physical, and biological processes. To gain a fundamental understanding of the solute-solvent interactions and their implications on the energy level re-ordering and structure, UV-VIS absorption, resonance Raman spectroscopic, and density functional theory calculation studies on 9,10-phenanthrenequinone (PQ) in different solvents of diverse solvent polarity has been carried out. The solvatochromic analysis of the absorption spectra of PQ in protic dipolar solvents suggests that the longest (1n-π{sup 1}*; S{sub 1} state) and the shorter (1π-π{sup 1}*; S{sub 2} state) wavelength band undergoes a hypsochromic and bathochromic shift due to intermolecular hydrogen bond weakening and strengthening, respectively. It also indicates that hydrogen bonding plays a major role in the differential solvation of the S{sub 2} state relative to the ground state. Raman excitation profiles of PQ (400–1800 cm{sup −1}) in various solvents followed their corresponding absorption spectra therefore the enhancements on resonant excitation are from single-state rather than mixed states. The hyperchromism of the longer wavelength band is attributed to intensity borrowing from the nearby allowed electronic transition through vibronic coupling. Computational calculation with C{sub 2ν} symmetry constraint on the S{sub 2} state resulted in an imaginary frequency along the low-frequency out-of-plane torsional modes involving the C=O site and therefore, we hypothesize that this mode could be involved in the vibronic coupling.

  7. Configuration interaction studies on the spectroscopic properties of PbO including spin orbit coupling

    Institute of Scientific and Technical Information of China (English)

    罗旺; 李瑞; 盖志强; 艾瑞波; 张宏民; 张晓美; 闫冰

    2016-01-01

    Lead oxide (PbO), which plays the key roles in a range of research fields, has received a great deal of attention. Owing to the large density of electronic states and heavy atom Pb including in PbO, the excited states of the molecule have not been well studied. In this work, high level multireference configuration interaction calculations on the low-lying states of PbO have been carried out by utilizing the relativistic effective core potential. The effects of the core-valence correlation correction, the Davidson modification, and the spin–orbital coupling on the electronic structure of the PbO molecule are estimated. The potential energy curves of 18Λ-S states correlated to the lowest dissociation limit (Pb (3Pg)+O(3Pg)) are reported. The calculated spectroscopic parameters of the electronic states below 30000 cm−1, for instance, X1Σ+, 13Σ+, and 13Σ−, and their spin–orbit coupling interaction, are compared with the experimental results, and good agreements are derived. The dipole moments of the 18Λ-S states are computed with the configuration interaction method, and the calculated dipole moments of X1Σ+and 13Σ+are consistent with the previous experimental results. The transition dipole moments from 11Π, 21Π, and 21Σ+to X1Σ+and other singlet excited states are estimated. The radiative lifetime of several low-lying vibrational levels of 11Π, 21Π, and 21Σ+states are evaluated.

  8. Imaging and spectroscopic performance studies of pixellated CdTe Timepix detector

    Science.gov (United States)

    Maneuski, D.; Astromskas, V.; Fröjdh, E.; Fröjdh, C.; Gimenez, E. N.; Marchal, J.; O'Shea, V.; Stewart, G.; Tartoni, N.; Wilhelm, H.; Wraight, K.; Zain, R. M.

    2012-01-01

    In this work the results on imaging and spectroscopic performances of 14 × 14 × 1 mm CdTe detectors with 55 × 55 μm and 110 × 110 μm pixel pitch bump-bonded to a Timepix chip are presented. The performance of the 110 × 110 μm pixel detector was evaluated at the extreme conditions beam line I15 of the Diamond Light Source. The energy of X-rays was set between 25 and 77 keV. The beam was collimated through the edge slits to 20 μm FWHM incident in the middle of the pixel. The detector was operated in the time-over-threshold mode, allowing direct energy measurement. Energy in the neighbouring pixels was summed for spectra reconstruction. Energy resolution at 77 keV was found to be ΔE/E = 3.9%. Comparative imaging and energy resolution studies were carried out between two pixel size detectors with a fluorescence target X-ray tube and radioactive sources. The 110 × 110 μm pixel detector exhibited systematically better energy resolution in comparison to 55 × 55 μm. An imaging performance of 55 × 55 μm pixellated CdTe detector was assessed using the Modulation Transfer Function (MTF) technique and compared to the larger pixel. A considerable degradation in MTF was observed for bias voltages below -300 V. Significant room for improvement of the detector performance was identified both for imaging and spectroscopy and is discussed.

  9. Configuration interaction studies on the spectroscopic properties of PbO including spin-orbit coupling

    Science.gov (United States)

    Wang, Luo; Rui, Li; Zhiqiang, Gai; RuiBo, Ai; Hongmin, Zhang; Xiaomei, Zhang; Bing, Yan

    2016-07-01

    Lead oxide (PbO), which plays the key roles in a range of research fields, has received a great deal of attention. Owing to the large density of electronic states and heavy atom Pb including in PbO, the excited states of the molecule have not been well studied. In this work, high level multireference configuration interaction calculations on the low-lying states of PbO have been carried out by utilizing the relativistic effective core potential. The effects of the core-valence correlation correction, the Davidson modification, and the spin-orbital coupling on the electronic structure of the PbO molecule are estimated. The potential energy curves of 18 Λ-S states correlated to the lowest dissociation limit (Pb (3Pg) + O(3Pg)) are reported. The calculated spectroscopic parameters of the electronic states below 30000 cm-1, for instance, X1Σ+, 13Σ+, and 13Σ-, and their spin-orbit coupling interaction, are compared with the experimental results, and good agreements are derived. The dipole moments of the 18 Λ-S states are computed with the configuration interaction method, and the calculated dipole moments of X1Σ+ and 13Σ+ are consistent with the previous experimental results. The transition dipole moments from 11Π, 21Π, and 21Σ+ to X1Σ+ and other singlet excited states are estimated. The radiative lifetime of several low-lying vibrational levels of 11Π, 21Π, and 21Σ+ states are evaluated. Project supported by the National Natural Science Foundation of China (Grant Nos. 11404180 and 11574114), the Natural Science Foundation of Heilongjiang Province, China (Grant No. A2015010), the University Nursing Program for Young Scholars with Creative Talents in Heilongjiang Province, China (Grant No. UNPYSCT-2015095), and the Natural Science Foundation of Jilin Province, China (Grant No. 20150101003JC).

  10. Spectroscopic study on sorption of hydrogen sulfide by means of red soil

    Science.gov (United States)

    Ko, T. H.; Chu, H.

    2005-07-01

    This paper reports the results of the characterization of red soils in relation to the sorption of H 2S from coal gas at 500 °C by spectroscopic techniques in order to provide more information on red soils' structural change both before and after reaction. In addition, by-products analysis has also been studied using Fourier transform infrared (FTIR) spectroscopy. Before and after the experiments the red soils were characterized with X-ray powder diffraction (XRPD), energy dispersion spectrum (EDS), X-ray photoelectron spectroscopy (XPS) and FTIR spectroscopy. XRPD results indicate that iron oxide species disappear from the original to reacted red soil. EDS analysis shows that a significant amount of sulfur is present in the reacted red soil, which is in agreement with the results of the elemental analysis and the calculated value based on breakthrough curve. XPS regression fitting results further indicate that sulfur retention may be associated with the iron oxides. S 2p XPS fittings point out that the major sulfur species present in the reacted red soil are composed of S -2, elemental sulfur, polysulfide, sulfite and sulfate. Additionally, the binding energy of iron shifts to a lower position for the reacted red soil, which indicates that iron oxides in the original red soil have been converted into iron sulfide. Appreciable amounts of the by-products CO 2, SO 2 and COS are detected by on-line FTIR spectroscopy during the initial and later stages of the sorption process. The formation of CO 2 is related to the water-shift reaction, and SO 2 is probably attributable to the reaction of organic matters and H 2S. The concentration of COS is quantified by GC/FPD and found it to be about 350 ppm, which is close to the equilibrium concentration of the reaction of inlet CO and H 2S at a temperature of 500 °C.

  11. Thermodynamic and Spectroscopic Studies of Lanthanides(III) Complexation with Polyamines in Dimethyl Sulfoxide

    Energy Technology Data Exchange (ETDEWEB)

    Di Bernardo, Plinio [Univ. of Padova (Italy); Zanonato, Pier Luigi [Univ. of Padova (Italy); Melchior, Andrea [Univ. of Udine (Italy); Portanova, Roberto [Univ. of Udine (Italy); Tolazzi, Marilena [Univ. of Udine (Italy); Choppin, Gregory R. [Florida State Univ., Tallahassee, FL (United States); Wang, Zheming [Pacific Northwest National Lab. (PNNL), Richland, WA (United States)

    2008-01-01

    The thermodynamic parameters of complexation of Ln(III) cations with tris(2-aminoethyl)amine (tren) and tetraethylenepentamine (tetren) were determined in dimethyl sulfoxide (DMSO) by potentiometry and calorimetry. The excitation and emission spectra and luminescence decay constants of Eu3+ and Tb3+ complexed by tren and tetren, as well as those of the same lanthanides(III) complexed with diethylenetriamine (dien) and triethylenetetramine (trien), were also obtained in the same solvent. The combination of thermodynamic and spectroscopic data showed that, in the 1:1 complexes, all nitrogens of the ligands bound to the lanthanides except in the case of tren, in which only pendant N bound. For the larger ligands (trien, tren, tetren) in the higher complexes (ML2), there was less complete binding by available donors, presumably due to steric crowding. FT-IR studies were carried out in an acetonitrile/DMSO mixture, suitably chosen in order to follow the changes in the primary solvation sphere of lanthanide(III) due to complexation of amine ligands. Results show that the mean number of molecules of DMSO removed from the inner coordination sphere of lanthanides(III) is lower than ligand denticity and that the coordination number of the metal ions increases with amine complexation from ~8 to ~10. Independently of the number and structure of the amines, linear trends, similar for all lanthanides, were obtained by plotting the values of ΔGj°, ΔHj° and TΔSj° for the complexation of ethylenediamine (en), dien, trien, tren and tetren as a function of the number of amine metal-coordinated nitrogen atoms. The main factors on which the thermodynamic functions of lanthanide(III) complexation reactions in DMSO depend are discussed.

  12. Study on the Relation of Definite Integral and Indefinite Integral

    Institute of Scientific and Technical Information of China (English)

    SUN Bao-fa

    2014-01-01

    Relation of definite integral and indefinite integral was discussed and an impor-tant result was gotten. If f (x) is bounded and has primary function, the formal definite integral R sx f˜(t)dt is the indefinite integral of f (x), where x is a self-variable, s is a param-eter, f˜(x) is a function defined in (−∞, +∞), which comes from f (x) by restriction and extension. In other words, the indefinite integral is a special form of definite integral, its lower integral limit and upper integral limit are all indefinite.

  13. Spectroscopic study of the light-harvesting protein C-phycocyanin associated with colorless linker peptides

    Energy Technology Data Exchange (ETDEWEB)

    Pizarro, Shelly A.

    2000-05-12

    The phycobilisome (PBS) light-harvesting antenna is composed of chromophore-containing biliproteins and 'colorless' linker peptides and is structurally designed to support unidirectional transfer of excitation energy from the periphery of the PBS to its core. The linker peptides have a unique role in this transfer process by modulating the spectral properties of the associated biliprotein. There is only one three-dimensional structure of a biliprotein/linker complex available to date (APC/LC7.8) and the mechanism of interaction between these two proteins remains unknown. This study brings together a detailed spectroscopic characterization of C-Phycocyanin (PC)-linker complexes (isolated from Synechococcus sp. PCC 7002) with proteomic analysis of the linker amino acid sequences to produce a model for biliprotein/linker interaction. The amino acid sequences of the rod linkers [LR8.9, LR32.3 and LRC28.5] were examined to identify evolutionarily conserved regions important to either the structure or function of this protein family. Although there is not one common homologous site among all the linkers, there are strong trends across each separate subset (LC, LR and LRC) and the N-terminal segments of both LR32.3 and LRC28.5 display multiple regions of similarity with other linkers. Predictions of the secondary structure of LR32.3 and LRC28.5, and comparison to the crystal structure of LC7.8, further narrowed the candidates for interaction sites with the PC chromophores. Measurements of the absorption, fluorescence, CD and excitation anisotropy of PC trimer, PC/LR32.3, and PC/LRC28.5, document the spectroscopic effect of each linker peptide on the PC chromophores at a series of temperatures (298 to 77 K). Because LR32.3 and LRC28.5 modulate the PC trimer spectral properties in distinct manners, it suggests different chromophore-interaction mechanisms for each linker. The low temperature absorbance spectrum of the PC trimer is consistent with an excitonic

  14. Spectroscopic study of the light-harvesting protein C-phycocyanin associated with colorless linker peptides

    Energy Technology Data Exchange (ETDEWEB)

    Pizarro, Shelly Ann [Univ. of California, Berkeley, CA (United States)

    2000-05-01

    The phycobilisome (PBS) light-harvesting antenna is composed of chromophore-containing biliproteins and 'colorless' linker peptides and is structurally designed to support unidirectional transfer of excitation energy from the periphery of the PBS to its core. The linker peptides have a unique role in this transfer process by modulating the spectral properties of the associated biliprotein. There is only one three-dimensional structure of a biliprotein/linker complex available to date (APC/LC7.8) and the mechanism of interaction between these two proteins remains unknown. This study brings together a detailed spectroscopic characterization of C-Phycocyanin (PC)-linker complexes (isolated from Synechococcus sp. PCC 7002) with proteomic analysis of the linker amino acid sequences to produce a model for biliprotein/linker interaction. The amino acid sequences of the rod linkers [LR8.9, LR32.3 and LRC28.5] were examined to identify evolutionarily conserved regions important to either the structure or function of this protein family. Although there is not one common homologous site among all the linkers, there are strong trends across each separate subset (LC, LR and LRC) and the N-terminal segments of both LR32.3 and LRC28.5 display multiple regions of similarity with other linkers. Predictions of the secondary structure of LR32.3 and LRC28.5, and comparison to the crystal structure of LC7.8, further narrowed the candidates for interaction sites with the PC chromophores. Measurements of the absorption, fluorescence, CD and excitation anisotropy of PC trimer, PC/LR32.3, and PC/LRC28.5, document the spectroscopic effect of each linker peptide on the PC chromophores at a series of temperatures (298 to 77 K

  15. Structure and spectroscopic properties of neutral and cationic tetratomic [C,H,N,Zn] isomers: A theoretical study

    Energy Technology Data Exchange (ETDEWEB)

    Redondo, Pilar; Largo, Antonio; Vega-Vega, Álvaro; Barrientos, Carmen, E-mail: cbb@qf.uva.es [Departamento de Química Física y Química Inorgánica, Facultad de Ciencias, Universidad de Valladolid, 47011 Valladolid (Spain)

    2015-05-14

    The structure and spectroscopic parameters of the most relevant [C,H,N,Zn] isomers have been studied employing high-level quantum chemical methods. For each isomer, we provide predictions for their molecular structure, thermodynamic stabilities as well as vibrational and rotational spectroscopic parameters which could eventually help in their experimental detection. In addition, we have carried out a detailed study of the bonding situations by means of a topological analysis of the electron density in the framework of the Bader’s quantum theory of atoms in molecules. The analysis of the relative stabilities and spectroscopic parameters suggests two linear isomers of the neutral [C,H,N,Zn] composition, namely, cyanidehydridezinc HZnCN ({sup 1}Σ) and hydrideisocyanidezinc HZnNC ({sup 1}Σ), as possible candidates for experimental detections. For the cationic [C,H,N,Zn]{sup +} composition, the most stable isomers are the ion-molecule complexes arising from the direct interaction of the zinc cation with either the nitrogen or carbon atom of either hydrogen cyanide or hydrogen isocyanide, namely, HCNZn{sup +} ({sup 2}Σ) and HCNZn{sup +} ({sup 2}Σ)

  16. Structural transformation of synthetic hydroxyapatite under simulated in vivo conditions studied with ATR-FTIR spectroscopic imaging

    Science.gov (United States)

    Sroka-Bartnicka, Anna; Borkowski, Leszek; Ginalska, Grazyna; Ślósarczyk, Anna; Kazarian, Sergei G.

    2017-01-01

    Hydroxyapatite and carbonate-substituted hydroxyapatite are widely used in bone tissue engineering and regenerative medicine. Both apatite materials were embedded into recently developed ceramic/polymer composites, subjected to Simulated Body Fluid (SBF) for 30 days and characterized using ATR-FTIR spectroscopic imaging to assess their behaviour and structures. The specific aim was to detect the transition phases between both types of hydroxyapatite during the test and to analyze the surface modification caused by SBF. ATR-FTIR spectroscopic imaging was successfully applied to characterise changes in the hydroxyapatite lattice due to the elastic properties of the scaffolds. It was observed that SBF treatment caused a replacement of phosphates in the lattice of non-substituted hydroxyapatite by carbonate ions. A detailed study excluded the formation of pure A type carbonate apatite. In turn, CO32- content in synthetic carbonate-substituted hydroxyapatite decreased. The usefulness of ATR-FTIR spectroscopic imaging studies in the evaluation of elastic and porous β-glucan hydroxyapatite composites has been demonstrated.

  17. Structure and spectroscopic properties of neutral and cationic tetratomic [C,H,N,Zn] isomers: A theoretical study.

    Science.gov (United States)

    Redondo, Pilar; Largo, Antonio; Vega-Vega, Álvaro; Barrientos, Carmen

    2015-05-14

    The structure and spectroscopic parameters of the most relevant [C,H,N,Zn] isomers have been studied employing high-level quantum chemical methods. For each isomer, we provide predictions for their molecular structure, thermodynamic stabilities as well as vibrational and rotational spectroscopic parameters which could eventually help in their experimental detection. In addition, we have carried out a detailed study of the bonding situations by means of a topological analysis of the electron density in the framework of the Bader's quantum theory of atoms in molecules. The analysis of the relative stabilities and spectroscopic parameters suggests two linear isomers of the neutral [C,H,N,Zn] composition, namely, cyanidehydridezinc HZnCN ((1)Σ) and hydrideisocyanidezinc HZnNC ((1)Σ), as possible candidates for experimental detections. For the cationic [C,H,N,Zn](+) composition, the most stable isomers are the ion-molecule complexes arising from the direct interaction of the zinc cation with either the nitrogen or carbon atom of either hydrogen cyanide or hydrogen isocyanide, namely, HCNZn(+) ((2)Σ) and HCNZn(+) ((2)Σ).

  18. Infrared Spectroscopic Studies of Matrix-Isolated Molecules with Potential Astrophysical Significance

    Science.gov (United States)

    Wehlburg, Christine Marie

    1997-08-01

    Many of the molecules purported to exist in interstellar space can only be generated in high temperature processes or are ions that are difficult to produce at high enough concentrations for spectroscopic analysis. The molecules investigated in this study, specifically, were polycyclic aromatic hydrocarbon (PAH) ions, carbon chain water complexes and carbon chain anions. PAHs are the proposed carriers of the unidentified interstellar (UIR) emission. The infrared investigation of pentacene and tetracene ions was pursued to provide data concerning the possibility that PAH cations were the source of the UIR emission. In this study, infrared features corresponding to both cation and anions for both molecules were observed for the first time. The most intense features for the neutral molecules were the CH out-of-plane wagging modes while the most intense cationic and anionic features were in the CC stretch and CH bending regions. The relative intensities from theoretical calculations were in reasonable agreement with experimental values with the exception of an overestimation for the intensities of the CH stretch in both neutral pentacene and tetracene. Carbon chain water complexes are very weakly bound species that are observed when graphite is vaporized at low power. The infrared features increase in intensity and new ones appear after annealing a matrix containing carbon chain molecules and H2O. The current study involved assignment of infrared features at 1959.4 and 2014.4 cm-1 to C6ċ H2O and C9ċ H2O, respectively. Assignments were based on the fact that both bands increased relative to the C9 and C6 bands when the concentration of H2O increased. The band assignments were further justified by a 12,13C study for C6/cdotH2O and the agreement of the theoretical shift, relative to the asymmetric stretch band of C9, for C9ċ H2O. In addition a new feature at 1550.4 cm-1 was tentatively assigned to C4ċ H2O. Finally, an isotopic study of a feature at 1721.8 cm-1

  19. Nebraska Statewide Wind Integration Study: Executive Summary

    Energy Technology Data Exchange (ETDEWEB)

    EnerNex Corporation, Knoxville, Tennessee; Ventyx, Atlanta, Georgia; Nebraska Power Association, Lincoln, Nebraska

    2010-03-01

    Wind generation resources in Nebraska will play an increasingly important role in the environmental and energy security solutions for the state and the nation. In this context, the Nebraska Power Association conducted a state-wide wind integration study.

  20. The biocompatibility of carbon hydroxyapatite/β-glucan composite for bone tissue engineering studied with Raman and FTIR spectroscopic imaging.

    Science.gov (United States)

    Sroka-Bartnicka, Anna; Kimber, James A; Borkowski, Leszek; Pawlowska, Marta; Polkowska, Izabela; Kalisz, Grzegorz; Belcarz, Anna; Jozwiak, Krzysztof; Ginalska, Grazyna; Kazarian, Sergei G

    2015-10-01

    The spectroscopic approaches of FTIR imaging and Raman mapping were applied to the characterisation of a new carbon hydroxyapatite/β-glucan composite developed for bone tissue engineering. The composite is an artificial bone material with an apatite-forming ability for the bone repair process. Rabbit bone samples were tested with an implanted bioactive material for a period of several months. Using spectroscopic and chemometric methods, we were able to determine the presence of amides and phosphates and the distribution of lipid-rich domains in the bone tissue, providing an assessment of the composite's bioactivity. Samples were also imaged in transmission using an infrared microscope combined with a focal plane array detector. CaF2 lenses were also used on the infrared microscope to improve spectral quality by reducing scattering artefacts, improving chemometric analysis. The presence of collagen and lipids at the bone/composite interface confirmed biocompatibility and demonstrate the suitability of FTIR microscopic imaging with lenses in studying these samples. It confirmed that the composite is a very good background for collagen growth and increases collagen maturity with the time of the bone growth process. The results indicate the bioactive and biocompatible properties of this composite and demonstrate how Raman and FTIR spectroscopic imaging have been used as an effective tool for tissue characterisation.

  1. Spectroscopic study of the long-period dust-producing WC7pd+O9 binary HD192641

    CERN Document Server

    Lefèvre, L; Lepine, S; Moffat, A F J; Acker, A; Harries, T J; Annuk, K; Bohlender, D A; Demers, H; Grosdidier, Y; Hill, G M; Morrison, N D; Knauth, D C; Skalkowski, G; Viti, S

    2005-01-01

    We present the results of an optical spectroscopic study of the massive Wolf-Rayet binary WR137. These data cover the dust-formation maximum in 1997. Combining all available measurements of radial velocities, we derive, for the first time, a spectroscopic orbit with period 13.05 +/- 0.18 years. The resulting masses, adopting i=67degrees, are M(O)= 20 +/- 2 Mo and M(WR)= 4.4+/- 1.5 Mo. These appear, respectively, around normal and on the low side for the given spectral types. Analysis of the intense multi-site spectroscopic monitoring in 1999 shows that the CIII5696 and CIV5802/12 lines have the highest intrinsic variability levels. The periodogram analysis yields a small-amplitude modulation in the absorption troughs of the CIV5802/12 and HeI5876 lines with a period of 0.83 days, which could be related either to pulsations or large-scale rotating structures as seen in the WN4 star EZ Canis Majoris (WR6).Wavelet analysis of the strong emission lines of CIII5696 and CIV5802/12 enabled us to isolate and follow f...

  2. Integrating epigenomics into pharmacogenomic studies

    Directory of Open Access Journals (Sweden)

    Wei Zhang

    2008-11-01

    Full Text Available Wei Zhang, R Stephanie Huang, M Eileen DolanSection of Hematology/Oncology, Department of Medicine, The University of Chicago, Chicago, IL 60637, USAAbstract: The goal of personalized medicine is to recommend drug treatment based on an individual’s genetic makeup. Pharmacogenomic studies utilize two main approaches: candidate gene and whole-genome. Both approaches analyze genetic variants such as single nucleotide polymorphisms (SNPs to identify associations with drug response. In addition to DNA sequence variations, nongenetic but heritable epigenetic systems have also been implicated in regulating gene expression that could influence drug response. The International HapMap Project lymphoblastoid cell lines (LCLs have been used to study genetic determinants responsible for expression variation and drug response. Recent studies have demonstrated that common genetic variants, including both SNPs and copy number variants (CNVs account for a substantial fraction of natural variation in gene expression. Given the critical role played by DNA methylationin gene regulation and the fact that DNA methylation is currently the most studied epigenetic system, we suggest that profiling the variation in DNA methylation in the HapMap samples will provide new insights into the regulation of gene expression as well as the mechanisms of individual drug response at a new level of complexity. Epigenomics will substantially add to our knowledge of how genetics explains gene expression and pharmacogenomics.Keywords: epigenetics, DNA methylation, gene expression, pharmacogenomics, HapMap, drug response

  3. Leading with integrity: a qualitative research study.

    Science.gov (United States)

    Storr, Loma

    2004-01-01

    This research paper gives an account of a study into the relationship between leadership and integrity. There is a critical analysis of the current literature for effective, successful and ethical leadership particularly, integrity. The purpose and aim of this paper is to build on the current notions of leadership within the literature, debate contemporary approaches, focussing specifically on practices within the UK National Health Service in the early 21st century. This leads to a discussion of the literature on ethical leadership theory, which includes public service values, ethical relationships and leading with integrity. A small study was undertaken consisting of 18 interviews with leaders and managers within a District General HospitaL Using the Repertory Grid technique and analysis 15 themes emerged from the constructs elicited, which were compared to the literature for leadership and integrity and other studies. As well as finding areas of overlap, a number of additional constructs were elicited which suggested that effective leadership correlates with integrity and the presence of integrity will improve organisational effectiveness. The study identified that perceptions of leadership character and behaviour are used to judge the effectiveness and integrity of a leader. However, the ethical implications and consequences of leaders' scope of power and influence such as policy and strategy are somewhat neglected and lacking in debate. The findings suggest that leaders are not judged according to the ethical nature of decision making, and leading and managing complex change but that the importance of integrity and ethical leadership correlated with higher levels of hierarchical status and that it is assumed by virtue of status and success that leaders lead with integrity. Finally, the findings of this study seem to suggest that nurse leadership capability is developing as a consequence of recent national investment.

  4. Spectroscopic studies on glassy Ni(II) and Co(II) polyphosphate coacervates

    Energy Technology Data Exchange (ETDEWEB)

    Silva, Mauricio A.P., E-mail: mauricio.silva@ufjf.edu.br [Nucleo de Espectroscopia e Estrutura Molecular, Departamento de Quimica, Universidade Federal de Juiz de Fora, Campus Universitario Martelos, 36036-900 Juiz de Fora, MG (Brazil); Franco, Douglas F.; Brandao, Adilson R. [Nucleo de Espectroscopia e Estrutura Molecular, Departamento de Quimica, Universidade Federal de Juiz de Fora, Campus Universitario Martelos, 36036-900 Juiz de Fora, MG (Brazil); Barud, Hernane [Instituto de Quimica, Universidade Estadual Paulista, C.P. 355, 14801-970 Araraquara, SP (Brazil); Dias Filho, Francisco A. [Departamento de Quimica Organica e Inorganica, Centro de Ciencias, Universidade Federal do Ceara, Campus do Pici, C.P. 12200, 60455-760 Fortaleza, CE (Brazil); Ribeiro, Sidney J.L.; Messaddeq, Younes [Instituto de Quimica, Universidade Estadual Paulista, C.P. 355, 14801-970 Araraquara, SP (Brazil); Oliveira, Luiz F.C. de [Nucleo de Espectroscopia e Estrutura Molecular, Departamento de Quimica, Universidade Federal de Juiz de Fora, Campus Universitario Martelos, 36036-900 Juiz de Fora, MG (Brazil)

    2010-11-01

    Transparent amorphous bulk materials have been prepared through the coacervation process of sodium polyphosphate and Ni{sup 2+} and Co{sup 2+} chloride solutions. Structural and spectroscopic properties were analyzed by X-ray diffraction, thermogravimetric analysis, UV-vis, infrared and Raman spectroscopic techniques. Different optical properties and water absorption tendencies were observed for the polyphosphate coacervates. The symmetric P-O{sub b} and P-O{sub t} stretching modes on the Raman spectra for the coacervates and the sodium polyphosphate revealed the coordination processes of the polyphosphate chains to the metal ions, including the effects of the water coordination outside the polyphosphate cages, connecting the adjacent chains. Based on data collected from the electronic spectra, these materials can present important technological applicability. Being transparent materials, these glasses can be used as absorption filters with pass-band between 600 and 500 nm for the Ni coacervate, and above 600 nm for the Co coacervate.

  5. Study on Biological Effects of La(3+) on Rat Liver Mitochondria by Microcalorimetric and Spectroscopic Methods.

    Science.gov (United States)

    Wu, Man; Gao, Jia-Ling; Feng, Zhi-Jiang; Liu, Wen; Zhang, Ye-Zhong; Liu, Yi; Dai, Jie

    2015-09-01

    The effects of lanthanum on heat production of mitochondria isolated from Wistar rat liver were investigated with microcalorimetry; simultaneously, the effects on mitochondrial swelling and membrane potential (Δψ) were determined by spectroscopic methods. La(3+) showed only inhibitory action on mitochondrial energy turnover with IC50 being 55.8 μmol L(-1). In the spectroscopic experiments, La(3+), like Ca(2+), induced rat liver mitochondrial swelling and decreased membrane potential (Δψ), which was inhibited by the specific permeability transition inhibitor, cyclosporine A (CsA). The induction ability of La(3+) was stronger than that of Ca(2+). These results demonstrated that La(3+) had some biotoxicity effect on mitochondria; the effects of La(3+) and Ca(2+) on rat liver mitochondrial membrane permeability transition (MPT) are different, and La represents toxic action rather than Ca analogy.

  6. A spectroscopic study of a z=1.6 galaxy overdensity with GMASS

    CERN Document Server

    Kurk, Jaron; Zamorani, Gianni; Halliday, Claire; Mignoli, Marco; Pozzetti, Lucia; Daddi, Emanuele; Rosati, Piero; Dickinson, Marc; Bolzonella, Micol; Cassata, Paolo; Renzini, Alvio; Franceschini, Alberto; Rodighiero, Giulia; Berta, Stefano

    2008-01-01

    The Galaxy Mass Assembly ultra-deep Spectroscopic Survey samples a part of the CDFS to unprecedented depth. The resulting distribution of 150 z>1.4 redshifts reveals a significant peak at z=1.6, part of a larger overdensity found at this redshift. The 42 spectroscopic members of this structure, called Cl 0332-2742, form an overdensity in redshift of a factor 11+/-3 and have a velocity dispersion of 450 km/s. We derive a total mass for Cl 0332-2742 of ~7x10^14 Msol. The colours of its early-type galaxies are consistent with a theoretical red sequence of galaxies with stars formed at z=3.0. In addition, there are more massive, passive and older, but less star forming galaxies in CL 0332-2742 than in the field. We conclude that this structure is a cluster under assembly at z=1.6.

  7. Spectroscopic studies on the interaction of cysteine capped CuS nanoparticles with tyrosine

    Energy Technology Data Exchange (ETDEWEB)

    Prasanth, S.; Raj, D. Rithesh; Kumar, T. V. Vineesh; Sudarsanakumar, C. [School of Pure and Applied Physics, Mahatma Gandhi University Kottayam, Kerala (India)

    2015-06-24

    Biocompatible cysteine coated CuS nanoparticles were synthesized by a simple aqueous solution method. Hexagonal phase of the samples were confirmed from X-ray diffraction and particle size found to be 9 nm. The possible interaction between the bioactive cysteine capped CuS nanoparticles and tyrosine were investigated using spectroscopic techniques such as UV-Visible absorption and fluorescence spectroscopy. It is observed that the luminescence intensity of tyrosine molecule enhanced by the addition CuS nanoparticles.

  8. Spectroscopic ellipsometry studies on vacuum-evaporated zinc selenide thin film

    Science.gov (United States)

    Gao, Weidong

    2009-05-01

    Optical constants of vacuum-deposited Zinc selenide (ZnSe) film from far infrared to near ultraviolet spectral region (270nm-30μm) have been determined by variable angle spectroscopic ellipsometry. The surface roughness layer and interface layer between ZnSe film and crystalline silicon have been modeled with Bruggeman effective medium approximation (BEMA). To evaluate the microstructure of ZnSe film, X-ray diffraction (XRD) measurements are also performed.

  9. Fourier transform infrared spectroscopic study of intact cells of the nitrogen-fixing bacterium Azospirillum brasilense

    Science.gov (United States)

    Kamnev, A. A.; Ristić, M.; Antonyuk, L. P.; Chernyshev, A. V.; Ignatov, V. V.

    1997-06-01

    The data of Fourier transform infrared (FTIR) spectroscopic measurements performed on intact cells of the soil nitrogen-fixing bacterium Azospirillum brasilense grown in a standard medium and under the conditions of an increased metal uptake are compared and discussed. The structural FTIR information obtained is considered together with atomic absorption spectrometry (AAS) data on the content of metal cations in the bacterial cells. Some methodological aspects concerning preparation of bacterial cell samples for FTIR measurements are also discussed.

  10. Time resolved spectroscopic investigation of SiD2 + D2: kinetic study

    Science.gov (United States)

    Al-Rubaiey, Najem A.; Walsh, Robin

    2017-03-01

    Silylenes (silanediyls) have made an important impact on organosilicon chemistry even if it is of more recent foundation than carbenes in organic chemistry and much less complete. These species are highly reactive intermediates. They play a central role in the chemical vapour deposition (CVD) of various silicon-containing thin films which have a technological importance in microelectronics as well as in the dry etching processes of silicon wafers. Spectroscopic methods have been developed to observe these species, a necessary pre-requisite to their direct monitoring. In this work, deuterated phenylsilane precursor, PhSiD3 was chosen for SiD2 because its analogue phenylsilane, PhSiH3 proved to be a good precursor for SiH2 and the high quality decay signals observed revealed that SiD2 be readily detected from PhSiD3 and that if other decomposition pathways (e.g. PhSiD + D2) are occurring, they do not effect measurements of the rate constants for SiD2. The absorption spectrum of SiD2 formed from the flash photolysis of a mixture of PhSiD3 and SF6 at 193nm were found in the region 17384-17391 cm-1 with strong band at 17387.07 cm-1. This single rotational line of pQ1 was chosen to monitor SiD2 removal. Time-resolved studies of SiD2 have been carried out to obtain rate constants for its bimolecular reactions with D2. The reactions were studied over the pressure range 5-100 Torr (in SF6 bath gas) at four temperatures in the range 298-498K. Single decay from 10 photolysis laser shots were averaged and found to give reasonable first-order kinetics fits. Second order kinetics were obtained by pressure dependence of the pseudo first order decay constants and substance D2 pressures within experimental error. The reaction was found to be weakly pressure dependent at all temperatures, consistent with a third-body mediated association process. In addition, SiH2+ H2 reaction is approximately ca. 60% faster than SiD2+D2 reaction. Theoretical extrapolations (using Lindemann

  11. Time resolved spectroscopic investigation of SiD2 + D2: kinetic study

    Directory of Open Access Journals (Sweden)

    Al-Rubaiey Najem A.

    2017-01-01

    Full Text Available Silylenes (silanediyls have made an important impact on organosilicon chemistry even if it is of more recent foundation than carbenes in organic chemistry and much less complete. These species are highly reactive intermediates. They play a central role in the chemical vapour deposition (CVD of various silicon-containing thin films which have a technological importance in microelectronics as well as in the dry etching processes of silicon wafers. Spectroscopic methods have been developed to observe these species, a necessary pre-requisite to their direct monitoring. In this work, deuterated phenylsilane precursor, PhSiD3 was chosen for SiD2 because its analogue phenylsilane, PhSiH3 proved to be a good precursor for SiH2 and the high quality decay signals observed revealed that SiD2 be readily detected from PhSiD3 and that if other decomposition pathways (e.g. PhSiD + D2 are occurring, they do not effect measurements of the rate constants for SiD2. The absorption spectrum of SiD2 formed from the flash photolysis of a mixture of PhSiD3 and SF6 at 193nm were found in the region 17384-17391 cm-1 with strong band at 17387.07 cm-1. This single rotational line of pQ1 was chosen to monitor SiD2 removal. Time-resolved studies of SiD2 have been carried out to obtain rate constants for its bimolecular reactions with D2. The reactions were studied over the pressure range 5-100 Torr (in SF6 bath gas at four temperatures in the range 298-498K. Single decay from 10 photolysis laser shots were averaged and found to give reasonable first-order kinetics fits. Second order kinetics were obtained by pressure dependence of the pseudo first order decay constants and substance D2 pressures within experimental error. The reaction was found to be weakly pressure dependent at all temperatures, consistent with a third-body mediated association process. In addition, SiH2+ H2 reaction is approximately ca. 60% faster than SiD2+D2 reaction. Theoretical extrapolations (using

  12. Demand Response and Energy Storage Integration Study

    Energy Technology Data Exchange (ETDEWEB)

    Ookie Ma, Kerry Cheung

    2016-03-01

    Demand response and energy storage resources present potentially important sources of bulk power system services that can aid in integrating variable renewable generation. While renewable integration studies have evaluated many of the challenges associated with deploying large amounts of variable wind and solar generation technologies, integration analyses have not yet fully incorporated demand response and energy storage resources. This report represents an initial effort in analyzing the potential integration value of demand response and energy storage, focusing on the western United States. It evaluates two major aspects of increased deployment of demand response and energy storage: (1) Their operational value in providing bulk power system services and (2) Market and regulatory issues, including potential barriers to deployment.

  13. Laser Spectroscopic Study on Oxygen Isotope Effects in Ozone Surface Decomposition

    Science.gov (United States)

    Minissale, Marco; Boursier, Corinne; Elandaloussi, Hadj; Te, Yao; Jeseck, Pascal; Rouille, Christian; Zanon-Willette, Thomas; Janssen, Christof

    2016-04-01

    The isotope kinetics of ozone formation in the Chapman reaction [1] O + O2 + M → O3 + M (1) provides the primary example for a chemically induced oxygen isotope anomaly and is associated with large [2] and mass independent [3] oxygen isotope enrichments in the product molecule, linked to a symmetry selection in the ozone formation kinetics [4-5]. The isotopic composition of ozone and its transfer to other molecules is a powerful tracer in the atmospheric and biogeochemical sciences [6] and serves as a primary model for a possible explanation of the oxygen isotopic heterogeneity in the Solar system [7-8]. Recently, the isotope fractionation in the photolytic decomposition process O3 + hν → O2 + O (2) using visible light has been studied in detail [9-10]. Much less is currently known about the isotope fractionation in the dry deposition or in the gas phase thermal decomposition of ozone O3 + M → O2 + O +M. (3) Here we report on first spectroscopic studies of non-photolytic ozone decomposition using a cw-quantum cascade laser at 9.5 μm. The concentration of individual ozone isotopomers (16O3,16O16O17O, and 16O17O16O) in a teflon coated reaction cell is followed in real time at temperatures between 25 and 150 °C. Observed ozone decay rates depend on homogeneous (reaction (3)) processes in the gas phase and on heterogeneous reactions on the wall. A preliminary analysis reveals agreement with currently recommended ozone decay rates in the gas phase and the absence of a large symmetry selection in the surface decomposition process, indicating the absence of a mass independent fractionation effect. This result is in agreement with previous mass spectrometer (MS) studies on heterogeneous ozone formation on pyrex [11], but contradicts an earlier MS study [12] on ozone surface decomposition on pyrex and quartz. Implications for atmospheric chemistry will be discussed. [1] Morton, J., Barnes, J., Schueler, B. and Mauersberger, K. J. Geophys. Res. 95, 901 - 907 (1990

  14. Fluorescence spectroscopic studies of tyrosine environment and ligand binding of plant calmodulin

    Science.gov (United States)

    Sanyal, Gautam; Thompson, Faith; Puett, David

    1990-05-01

    Recent studies in our laboratories have focused on using tyrosine (Tyr) fluorescence of calmodulin (CaM) and tryptophan (Trp) fluorescence of CaM-bound peptdies as intrinsic probes of structure and interactions of this Ca2+ regulatory protein. Plant CaM contains a single Tyr (Tyr.-l38) and vertebrate CaM contains two (Tyr-99 and Tyr-.l38). Neither protein contains Trp. The fluorescence properties of Tyr-138 of wheat-germ CaM is sensitive to conformational changes induced by perturbations such as Ca2+ ligation or depletion, and pH changes. Effects of these perturbations on quantum yield, lifetime and dynamic quenching of Tyr-l38 fluorescence are reported. We have also studied binding of amphiphilic peptides to wheat-germ CaM. A comparison of wheat CaM induced changes in the fluorescence properties of a single Trp of these peptides with those induced by bovine testes CaM indicate general similarities of the peptide binding surfaces of plant and mammalian CaMs. Frequency domain measurements of decay of intensity and anisotropy have suggested some orientational freedom and local motion of the Trp residue of CaM-bound peptide, independent of the overall protein motion, even when the Trp is expected to be buried in the doubly apolar protein-peptide interface. Calmodulin (CaM) is a ubiquitous calcium binding protein which is believed to regulate several different enzymes in diverse cells (Klee et al., 1982). Much of the structural work to date has been carried out on mammalian CaM. However, CaM has also been isolated from plant and invertebrate sources, and a high degree of sequence homology with vertebrate CaM has been found. The amino acid sequence of wheat germ CaM shows eleven substitutions, two insertions and one deletion compared with the 148.-residue bovine brain CaM (Toda et al., 1985). Specific differences with mammalian CaM at two sites make plant CaM attractive for fluorescence spectroscopic studies. These are: (1) The presence of a single tyrosine residue (Tyr

  15. Multi-modal spectroscopic imaging with synchrotron light to study mechanisms of brain disease

    Science.gov (United States)

    Summers, Kelly L.; Fimognari, Nicholas; Hollings, Ashley; Kiernan, Mitchell; Lam, Virginie; Tidy, Rebecca J.; Takechi, Ryu; George, Graham N.; Pickering, Ingrid J.; Mamo, John C.; Harris, Hugh H.; Hackett, Mark J.

    2017-04-01

    The international health care costs associated with Alzheimer's disease (AD) and dementia have been predicted to reach $2 trillion USD by 2030. As such, there is urgent need to develop new treatments and diagnostic methods to stem an international health crisis. A major limitation to therapy and diagnostic development is the lack of complete understanding about the disease mechanisms. Spectroscopic methods at synchrotron light sources, such as FTIR, XRF, and XAS, offer a "multi-modal imaging platform" to reveal a wealth of important biochemical information in situ within ex vivo tissue sections, to increase our understanding of disease mechanisms.

  16. Spectroscopic ellipsometric study of Ge nanocrystals embedded in SiO{sub 2} using parametric models

    Energy Technology Data Exchange (ETDEWEB)

    Petrik, P.; Fried, M. [Research Institute for Technical Physics and Materials Science, Budapest (Hungary); Dana, A.; Aydinli, A. [Institute of Materials Science and Nanotechnology, Bilkent University, Ankara (Turkey); Foss, S.; Finstad, T.G. [University of Oslo, Department of Physics, Blindern, Oslo (Norway); Basa, P.

    2008-05-15

    Ge-rich SiO{sub 2} layers on top of Si substrates were deposited using plasma enhanced chemical vapour deposition. Ge nanocrystals embedded in the SiO{sub 2} layers were formed by high temperature annealing. The samples were measured and evaluated by spectroscopic ellipsometry. Effective medium theory (EMT) and parametric semiconductor models have been used to model the dielectric function of the layers. Systematic dependences of the layer thickness and the oscillator parameters have been found on the annealing temperature (nanocrystal size). (copyright 2008 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  17. Infrared and Raman spectroscopic studies of glasses with NASICON-type chemistry

    Indian Academy of Sciences (India)

    K J Rao; K C Sobha; Sundeep Kumar

    2001-10-01

    Structures of NASICON glasses of the general formula AB2(PO4)3, where A = Li, Na or K and B = Fe, Ga, Ti, V or Nb, have been investigated using vibrational (IR and Raman) spectroscopies. Phosphate species appear to establish an equilibrium via a disproportionation reaction involving a dynamical bond-switching mechanism where both charge and bonds are conserved. B ions in the system acquire different coordinations to oxygens. Alkali ions cause absorptions due to cage vibrations. All the observed spectroscopic features are consistent with speciation involving disproportionation reactions.

  18. Photoinduced intramolecular charge transfer process of betaine pyridinium: A theoretical spectroscopic study

    Science.gov (United States)

    Perrier, Aurélie; Aloïse, Stéphane; Pawlowska, Zuzanna; Sliwa, Michel; Maurel, François; Abe, Jiro

    2011-10-01

    Using Time-Dependent Density Functional Theory and taking into account bulk solvent effects, we investigate the absorption and emission spectra of a betaine pyridinium molecule, the 2-(1-pyridinio) benzimidazolate (SBPa). This molecule exhibits strong photoinduced intramolecular charge transfer (ICT). We have identified two different electronic states involved, respectively, in the strong bathochromic ICT absorption band (S 2) and in the moderate emission band (S 1). The ICT process is analyzed in terms of charge distribution and dipole moment evolutions upon photoexcitation. These results are compared with steady-state spectroscopic measurements.

  19. Study of the spectroscopic characteristics of methyl (ligand) cobaloximes and their antibacterial activity

    Indian Academy of Sciences (India)

    N Navaneetha; P A Nagarjun; S Satyanarayana

    2007-01-01

    Spectroscopic characterization (IR, NMR and electronic spectra) of methyl (ligand) cobaloxime was done, where ligand = pyrazole, dimethyl pyrazole, alanine and alanine methyl ester. The frequency changes in the IR spectra and shifts in the NMR were explained on the basis of basicity of the ligand, steric hindrance, HSAB principle and - back-bonding from metal to ligand. Alanine and alanine methyl ester form more stable complexes than pyrazole and dimethyl pyrazole. Based on their IR and 1H NMR spectra it is inferred that pyrazole and dimethylpyrazole bind to Co (III) via N-2 ring nitrogen, i.e. monodentate coordination.

  20. Multiple spectroscopic studies of the structural conformational changes of human serum albumin—Essential oil based nanoemulsions conjugates

    Energy Technology Data Exchange (ETDEWEB)

    Sekar, Gajalakshmi; Sugumar, Saranya; Mukherjee, Amitava; Chandrasekaran, Natarajan, E-mail: nchandra40@hotmail.com

    2015-05-15

    Nanoemulsions have numerous biomedical applications. For the first time, we have investigated the effects of orange and eucalyptus essential oil based nanoemulsions towards the structural aspect of human serum albumin (HSA). Quenching effect of nanoemulsion against the intrinsic fluorescence potential of tryptophan and tyrosine residues were evidenced from the fluorescence spectroscopic analysis. Static quenching mechanism was found to lead the binding of HSA–nanoemulsion systems. Synchronous and three dimensional spectroscopic studies have revealed the possible changes to the aromatic environment of HSA by the nanoemulsion. UV–Visible spectroscopic studies have confirmed the existence of the ground state complex formation between HSA and the surface of nanoemulsions by exhibiting the hyper-chromic effect in a concentration dependant manner. FTIR spectroscopy revealed the slight alteration in the Amide I, II and III bands of HSA after interaction. FT-Raman spectroscopy showed the decrease in the Raman intensity of the aromatic amino acid residues and shift in the amide bands of HSA upon binding with the nanoemulsion. Dichoric band obtained from the far UV-CD spectra at 208 and 222 nm of HSA showed the corresponding decrease in the alpha-helical contents upon interaction with nanoemulsions. Near UV-CD spectra also showed the prominent changes in the aromatic positions of the amino acid residues of HSA on binding with nanoemulsions. The above study has extrapolated the side effect analysis of the nanoemulsions in pharmaceutical applications in vitro in reference to their interaction with serum proteins. - Highlights: • Orange and eucalyptus oil based nanoemulsions were formulated and characterized. • UV–Visible spectroscopy confirmed the ground state complex formation. • Fluorescence spectroscopy confirmed the molecular conformational changes. • FTIR spectroscopy deep-rooted the alteration in the amide bands of HSA. • FT-Raman spectroscopy established

  1. Spectroscopic study of the elusive globular cluster ESO452-SC11 and its surroundings

    Science.gov (United States)

    Koch, Andreas; Hansen, Camilla Juul; Kunder, Andrea

    2017-08-01

    Globular clusters (GCs) have long been recognized as being amongst the oldest objects in the Galaxy. As such, they have the potential of playing a pivotal role in deciphering the Milky Way's early history. Here we present the first spectroscopic study of the low-mass system ESO452-SC11 using the AAOmega multifibre spectrograph at medium resolution. Given the stellar sparsity of this object and the high degree of foreground contamination due to its location toward the Galactic bulge, very few details are known for this cluster - there is no consensus, for instance, about its age, metallicity, or its association with the disk or bulge. We identify five member candidates based on common radial velocity, calcium-triplet metallicity, and position within the GC. Using spectral synthesis, the measurement of accurate Fe-abundances from Fe-lines, and abundances of several α-, Fe-peak, and neutron-capture elements (Si, Ca, Ti,Cr, Co, Ni, Sr, and Eu) is carried out, albeit with large uncertainties. We find that two of the five cluster candidates are likely non-members, as they have deviating iron abundances and [α/Fe] ratios. The cluster mean heliocentric velocity is 19 ± 2 km s-1 with a velocity dispersion of 2.8 ± 3.4 km s-1, a low value in line with its sparse nature and low mass. The mean Fe-abundance from spectral fitting is -0.88 ± 0.03 dex, where the spread is driven by observational errors. Furthermore, the α-elements of the GC candidates are marginally lower than expected for the bulge at similar metallicities. As spectra of hundreds of stars were collected in a 2-degree field centered on ESO452-SC11, a detailed abundance study of the surrounding field was also enabled. The majority of the non-members have slightly higher [α/Fe] ratios, in line with the typical nearby bulge population. A subset of the spectra with measured Fe-peak abundance ratios shows a large scatter around solar values, albeit with large uncertainties. Furthermore, our study provides the

  2. Novel aldehyde and thiosemicarbazone derivatives: Synthesis, spectroscopic characterization, structural studies and molecular docking studies

    Science.gov (United States)

    Karakurt, Tuncay; Tahtaci, Hakan; Subasi, Nuriye Tuna; Er, Mustafa; Ağar, Erbil

    2016-12-01

    In this study our purpose is that, synthesis and characterization of compounds containing the aldehyde and thiosemicarbazone groups and comparison of the theoretical results with the experimental results. The structures of all synthesized compounds were elucidated by IR, 1H NMR, 13C NMR, elemental analyses techniques. The structure of compound (4) (C9H8N4O2S) was also elucidated by X-ray diffraction analysis. In addition, the theoretical IR spectrum, 1H NMR and 13C NMR chemical shift values, frontier molecular orbital values (FMO) of these molecules were analyzed by using Becke-3- Lee-Yang-Parr (B3LYP) method with LanL2DZ basis set. Finally, molecular docking studies were performed on synthesized compounds using the 4DKI beta-lactam protein structure to determine the potential binding mode of inhibitors.

  3. Spectroscopic data

    CERN Document Server

    Melzer, J

    1976-01-01

    During the preparation of this compilation, many people contributed; the compilers wish to thank all of them. In particular they appreciate the efforts of V. Gilbertson, the manuscript typist, and those of K. C. Bregand, J. A. Kiley, and W. H. McPherson, who gave editorial assistance. They would like to thank Dr. J. R. Schwartz for his cooperation and encouragement. In addition, they extend their grati­ tude to Dr. L. Wilson of the Air Force Weapons Laboratory, who gave the initial impetus to this project. v Contents I. I ntroduction . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 . . . . . . . . . . . . . . . . 11. Organization ofthe Spectroscopic Table. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2 Methods of Production and Experimental Technique . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2 Band Systems . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2...

  4. Applications of structural and spectroscopic techniques to the experimental and theoretical study of new luminescent materials

    CERN Document Server

    Navarro Ahumada, G A

    2001-01-01

    momentum:DELTA J = 6 is observed for this system. A declining cascade that can reasonably explain the unsuspected related spectral intensity, in the order of 10-9, is presented and suggested although a value was predicted for the electric dipolar force of lesser than 4 orders of magnitude what was observed. This problem is discussed and a mechanism is proposed for spectral intensities associated with two emissions characterized by DELTA J = 4 (electric hexadecapole) and DELTA J = 2 (electric cuadrupole). The laboratory tests made, include synthesis by solid state reactions of Dy sup 3 sup + and Ho sup 3 sup + , type elpasolites, structural characterization using the x-ray diffraction, neutron diffraction and diffuse neutron scattering techniques, and Raman and electronic spectroscopic characterization. Results are presented for cubic systems with Cr sup 3 sup + (3d sup 3 ) and Mo sup 3 sup + (4d sup 3 ) ions, since these are privileged from a spectroscopic point of view and except for the hexacyano ion of Cr(...

  5. An asteroseismic study of the Beta Cephei star Theta Ophiuchi: spectroscopic results

    CERN Document Server

    Briquet, M; Uytterhoeven, K; Aerts, C

    2005-01-01

    We present the results of a detailed analysis of 121 ground-based high-resolution high S/N spectroscopic measurements spread over 3 years for the Beta Cephei star Theta Ophiuchi. We discovered Theta Oph to be a triple system. In addition to the already known Speckle B5 companion of the B2 primary, we showed the presence of a low-mass spectroscopic companion and we derived an orbital period of 56.71 days with an eccentricity of 0.1670. After removing the orbit we determined two frequencies for the primary in the residual radial velocities: f1 = 7.1160 c/d and f2 = 7.4676 c/d. We also found the presence of f3 = 7.3696 c/d by means of a two dimensional frequency search across the Si III 4567 A profiles. We identified the m-value of the main mode with frequency f1 by taking into account the photometric identifications of the degrees l. By means of the moment method and the amplitude and phase variations across the line profile, we derived (l1,m1) = (2,-1). This result allows us to fix the mode identifications of ...

  6. Studies of Spectroscopic Ellipsometry in Cd1-xMnx Te/CdTe Superlattices

    Institute of Scientific and Technical Information of China (English)

    CHEN Chen-Jia; WANG Xue-Zhong; Vittorio BELLANI; Angiolino STELLA

    2006-01-01

    Cd1-xMnxTe/CdTe superlattices and thin films were grown by molecular beam epitaxy on GaAs (001) substrates. Spectroscopic ellipsometry measurements were performed on Cd1-xMnxTe/CdTe superlattices with compositions x = 0.4, 0.8, and Cd1-xMnxTe thin films with x = 0.2, 0.4, 0.6 at room temperature in the photon energy range 1.4-5eV. In superlattices the pseudodielectric functions measured by ellipsometry show specific features related to the exciton transition between quantized interbands. The exciton transitions related to the heavy holes of 11H, 22H, and 33H are observed and identified. In thin films spectroscopic ellipsometry allows the clear identification of the energy gap E0. Additionally, critical point transitions are observable in both the spectra of the superlattices and films. Photoreflectance spectra were also performed at room temperature in order to compare with our ellipsometry results. After taking into account the strain-induced and quantum confinement effects, the theoretical calculations are in good agreement with our experimental spectra. Ellipsometry appears to be a suited technique to monitor the MBE growth, ultimately also in situ, of diluted magnetic low-dimensional systems.

  7. A whole spectroscopic mapping approach for studying the spatial distribution of pigments in paintings

    Science.gov (United States)

    Mosca, S.; Alberti, R.; Frizzi, T.; Nevin, A.; Valentini, G.; Comelli, D.

    2016-09-01

    We propose a non-invasive approach for the identification and mapping of pigments in paintings. The method is based on three highly complementary imaging spectroscopy techniques, visible multispectral imaging, X-Ray fluorescence mapping and Raman mapping, combined with multivariate data analysis of multidimensional spectroscopic datasets for the extraction of key distribution information in a semi-automatic way. The proposed approach exploits a macro-Raman mapping device, capable of detecting Raman signals from non-perfectly planar surfaces without the need of refocusing. Here, we show that the presence of spatially correlated Raman signals, detected in adjacent points of a painted surface, reinforces the level of confidence for material identification with respect to single-point analysis, even in the presence of very weak and complex Raman signals. The new whole-mapping approach not only provides the identification of inorganic and organic pigments but also gives striking information on the spatial distribution of pigments employed in complex mixtures for achieving different hues. Moreover, we demonstrate how the synergic combination on three spectroscopic methods, characterized by highly different time consumption, yields maximum information.

  8. Recent advances in biosynthetic modeling of nitric oxide reductases and insights gained from nuclear resonance vibrational and other spectroscopic studies

    Energy Technology Data Exchange (ETDEWEB)

    Chakraborty, Saumen; Reed, Julian; Sage, Timothy; Branagan, Nicole C.; Petrik, Igor D.; Miner, Kyle D.; Hu, Michael Y.; Zhao, Jiyong; Alp, E. Ercan; Lu, Yi

    2015-10-05

    This Forum Article focuses on recent advances in structural and spectroscopic studies of biosynthetic models of nitric oxide reductases (NORs). NORs are complex metalloenzymes found in the denitrification pathway of Earth's nitrogen cycle where they catalyze the proton-dependent twoelectron reduction of nitric oxide (NO) to nitrous oxide (N2O). While much progress has been made in biochemical and biophysical studies of native NORs and their variants, a. clear mechanistic understanding of this important metalloenzyme related to its function is still elusive. We report herein UV vis and nuclear resonance vibrational spectroscopy (NRVS) studies of mononitrosylated intermediates of the NOR reaction of a biosynthetic model. The ability to selectively substitute metals at either heme or nonheme metal sites allows the introduction of independent 57Fe probe atoms at either site, as well as allowing the preparation of analogues of stable reaction intermediates by replacing either metal with a redox inactive metal. Together with previous structural and spectroscopic results, we summarize insights gained from studying these biosynthetic models toward understanding structural features responsible for the NOR activity and its mechanism. As a result, the outlook on NOR modeling is also discussed, with an emphasis on the design of models capable of catalytic turnovers designed based on close mimics of the secondary coordination sphere of native NORs.

  9. Spectroscopic study of mimetite-vanadinite solid solution series - preliminary results

    Science.gov (United States)

    Janicka, Urszula; Bajda, Tomasz; Topolska, Justyna; Manecki, Maciej

    2014-05-01

    Mimetite Pb5(AsO4)3Cl and vanadinite Pb5(VO4)3Cl are minerals from the Pb-apatites family which belong to the apatite supergroup. Most often they crystalize under hypergenic conditions, in oxidation zones of Pb ore deposits, where they form paragenesis with pyromorphite Pb5(PO4)3Cl. These minerals are used in the techniques of soils reclamation. Their crystal structure allows substituting of metal cations as well as of anionic complexes. Natural mimetite often contains admixture of phosphates and/or vanadates. Similarly, vanadinite contains admixtures of phosphates and/or arsenates. Among the lead apatites, properties of the minerals from pyromorphite-mimetite solid solution series are well known, while the knowledge about the mimetite-vanadinite series is incomplete. The aim of this research was synthesis and spectroscopic characterization of mimetite-vanadinite solid solution series. Mimetite, vanadinite and their solid solution were synthesized from aqueous solutions by dropwise mixing of Pb(NO3)2, Na3VO4, Na2HAsO4×7H2O and NaCl at 25 ºC and pH = 3.5. Products of the syntheses were analyzed by X-Ray diffraction (XRD), Infrared absorption spectroscopy (FTIR) and Raman spectroscopy. The precipitates formed in the syntheses were identified by the XRD method as mimetite, vanadinite and their solid solutions. Other crystalline phases were not present in synthetic precipitates within the detection limit of XRD. In the Mid-IR spectra of mimetite-vanadinite solid solutions series, bands characteristic for vibrations of As-O bonds of the AsO4 tetrahedra and vibrations of V-O bonds of the VO4 tetrahedra were observed. The band corresponding to stretching ν3vibrations of AsO4 and VO4 occured in the range 700-900 cm-1. In the Raman spectra, bands which are characteristic for vibrations of As-O bonds of the AsO4 tetrahedra and vibrations of V-O bonds of the VO4 tetrahedra were also observed. The bands attributed to vibrations in the AsO4 tetrahedra appeared at 880-740 cm

  10. Spectroscopic Studies of Doping and Charge Transfer in Single Walled Carbon Nanotubes and Lead Sulfide Quantum Dots

    Science.gov (United States)

    Haugen, Neale O.

    The use of single wall carbon nanotubes (SW-CNTs) in solar photovoltaic (PV) devices is a relatively new, but quickly growing field. SW-CNTs have found application as transparent front contacts, and high work function back contacts in thin film solar PV. For the utility of SW-CNTs to be fully realized, however, controllable and stable doping as well as long term protection from doping must be achieved. Spectroscopic techniques facilitate detailed investigations of the intrinsic and variable properties of semiconductor materials without the issues of contact deposition and the possibility of sample contamination. Detailed spectroscopic analysis of the doping induced changes in the optical properties of SW-CNTs has revealed normally hidden excited state transitions in large diameter single walled carbon nanotubes for the first time. Spectroscopic monitoring of the degree of doping in SW-CNTs made possible studies of the dopant complex desorption and readsorption energies and kinetics. The long term protection from doping of SW-CNTs exposed to ambient laboratory conditions was achieved as a result of the more detailed understanding of the doping processes and mechanisms yielded by these spectroscopic studies. The application of SW-CNTs to other roles in solar PV devices was another goal of this research. Efficient collection of photogenerated charge carriers in semiconductor quantum dot (QD) based solar photovoltaic devices has been limited primarily by the poor transport properties and high density of recombination sites in the QD films. Coupling semiconductor QDs to nanomaterials with better transport properties is one potential solution to the poor transport within the QD films. This portion of the work investigated the possibility of charge transfer occurring in nano-heterostructures (NHSs) of PbS QDs and SW-CNTs produced through spontaneous self-assembly in solution. Electronic coupling in the form of charge transfer from the QDs to the SW-CNTs is unambiguously

  11. Eastern wind integration and transmission study overview

    Energy Technology Data Exchange (ETDEWEB)

    Corbus, D. [United States Dept. of Energy, Golden, CO (United States). National Renewable Energy Laboratory

    2009-07-01

    This presentation discussed the electricity system operational impacts and benefits of long distance transmission accessing multiple wind resources in New England. The aim of the eastern wind integration and transmission study (EWITS) was to determine the impact of geographical diversity on system variability, and to understand the role of wind forecasting in ensuring reliability. Mesoscale modelling was evaluated, as well as transmission and integration studies. Mesoscale modelling is conducted to identify wind sites and develop high quality wind resource data sets, as well as to develop wind power plant outputs. Scenarios for 20 and 30 per cent wind integration includes the development of local resources with lower capacity factors; and high capacity factor wind development with larger transmission components. All the scenarios required the use of offshore wind resources. The study also examined export capacity for each of the studied areas. Wind integration, reliability analyses, and hourly modelling approaches were reviewed. Future research will include sensitivity studies related to carbon pricing and stochastic modelling. tabs., figs.

  12. Stability of indomethacin with relevance to the release from amorphous solid dispersions studied with ATR-FTIR spectroscopic imaging.

    Science.gov (United States)

    Ewing, Andrew V; Clarke, Graham S; Kazarian, Sergei G

    2014-08-18

    This work presents the use of attenuated total reflection Fourier transform infrared (ATR-FTIR) spectroscopy and spectroscopic imaging to study the stability and dissolution behaviour of amorphous solid dispersions (ASDs). ASDs are employed to improve the bioavailability of drugs which are poorly soluble in aqueous solutions. Selecting the appropriate polymeric excipients for use in pharmaceutical tablets is crucial to control drug stability and subsequent release. In this study, indomethacin was used as a model poorly-aqueous soluble drug since the amorphous-form has improved dissolution properties over its crystalline forms. ASDs of indomethacin/polyethylene glycol (PEG) and indomethacin/hydroxypropyl methylcellulose (HPMC) in a 1:3 wt ratio were compared. Firstly, ATR-FTIR spectroscopy was employed to monitor the stability of indomethacin in the ASDs over 96 h. While the indomethacin/HPMC ASD showed the ability to maintain the amorphous indomethacin form for longer periods of time, ATR-FTIR spectra revealed that indomethacin in the drug/PEG ASD crystallised to the stable γ-form, via the α-form. Secondly, ATR-FTIR spectroscopic imaging was used to study the dissolution of ASD tablets in a phosphate buffer (pH 7.5). Crystallisation of amorphous indomethacin was characterised in the spectra collected during the dissolution of the indomethacin/PEG ASD which consequently hindered release into the surrounding solution. In contrast, release of amorphous indomethacin was more effective from HPMC.

  13. The joined use of n.i. spectroscopic analyses - FTIR, Raman, visible reflectance spectrometry and EDXRF - to study drawings and illuminated manuscripts

    Energy Technology Data Exchange (ETDEWEB)

    Bruni, S.; Guglielmi, V. [Universita degli Studi di Milano, Dipartimento di Chimica Inorganica, Metallorganica e Analitica, Milano (Italy); Caglio, S. [Dipartimento di analisi scientifiche, Open Care, Milano (Italy); Poldi, G. [Dipartimento di analisi scientifiche, Open Care, Milano (Italy); LAM, Universita degli Studi di Bergamo, Bergamo (Italy)

    2008-07-15

    Some art objects being small and very precious prevents conservators and conservation scientists from whatever kind of sampling, so that only completely non-invasive (n.i.) studies are permitted. Besides, also moving the object is sometimes forbidden: this happens for jewels as well as for manuscripts, illuminated codices, drawings and paintings. Some important physical n.i. analyses, such as PIXE and PIGE, therefore cannot be used in many cases. With these limitations, only imaging techniques in X, UV, Visible and IR bands, and a few spectroscopic methods that can be carried out with portable instruments can be applied, i.e. molecular spectroscopies like Fourier transform infrared (FTIR), Raman, UV visible and near IR reflectance spectrometry (UV-Vis-NIR RS) and atomic spectroscopy like energy dispersive X-ray fluorescence (EDXRF). The use of only one or two of these techniques is usually far from giving all the information required to achieve a full characterization of materials used by the artist or during restorations, and to understand some conservative problems of the object. On the contrary, a joined use of n.i. analyses can supply a larger set of data, allowing for cross checks. With this aim we show a fully integrated spectroscopic approach to polychrome objects, and, in particular, to drawings and illuminated manuscripts, using portable instruments, specifically {mu}-FTIR, {mu}-Raman, Vis-RS and EDXRF, where also the Raman signal does not suffer fluorescence caused by varnish coating and from binder. We propose the joined use of all these four physical analyses to characterize materials - support, pigments, dyes, binders, etc. - on a complex case: a painted and drawn parchment of the late 15th century, or the beginning of the 16th, partly attributed to Andrea Mantegna. The collected spectroscopic data have been compared to proper spectral databases, some of which specifically realized in our laboratories. Also, mixtures of pigments and their

  14. FTIR spectroscopic imaging and mapping with correcting lenses for studies of biological cells and tissues.

    Science.gov (United States)

    Kimber, James A; Foreman, Liberty; Turner, Benjamin; Rich, Peter; Kazarian, Sergei G

    2016-06-23

    Histopathology of tissue samples is used to determine the progression of cancer usually by staining and visual analysis. It is recognised that disease progression from healthy tissue to cancerous is accompanied by spectral signature changes in the mid-infrared range. In this work, FTIR spectroscopic imaging in transmission mode using a focal plane array (96 × 96 pixels) has been applied to the characterisation of Barrett's oesophageal adenocarcinoma. To correct optical aberrations, infrared transparent lenses were used of the same material (CaF2) as the slide on which biopsies were fixed. The lenses acted as an immersion objective, reducing scattering and improving spatial resolution. A novel mapping approach using a sliding lens is presented where spectral images obtained with added lenses are stitched together such that the dataset contained a representative section of the oesophageal tissue. Images were also acquired in transmission mode using high-magnification optics for enhanced spatial resolution, as well as with a germanium micro-ATR objective. The reduction of scattering was assessed using k-means clustering. The same tissue section map, which contained a region of high grade dysplasia, was analysed using hierarchical clustering analysis. A reduction of the trough at 1077 cm(-1) in the second derivative spectra was identified as an indicator of high grade dysplasia. In addition, the spatial resolution obtained with the lens using high-magnification optics was assessed by measurements of a sharp interface of polymer laminate, which was also compared with that achieved with micro ATR-FTIR imaging. In transmission mode using the lens, it was determined to be 8.5 μm and using micro-ATR imaging, the resolution was 3 μm for the band at a wavelength of ca. 3 μm. The spatial resolution was also assessed with and without the added lens, in normal and high-magnification modes using a USAF target. Spectroscopic images of cells in transmission mode using two

  15. Coal Integrated Gasification Fuel Cell System Study

    Energy Technology Data Exchange (ETDEWEB)

    Chellappa Balan; Debashis Dey; Sukru-Alper Eker; Max Peter; Pavel Sokolov; Greg Wotzak

    2004-01-31

    This study analyzes the performance and economics of power generation systems based on Solid Oxide Fuel Cell (SOFC) technology and fueled by gasified coal. System concepts that integrate a coal gasifier with a SOFC, a gas turbine, and a steam turbine were developed and analyzed for plant sizes in excess of 200 MW. Two alternative integration configurations were selected with projected system efficiency of over 53% on a HHV basis, or about 10 percentage points higher than that of the state-of-the-art Integrated Gasification Combined Cycle (IGCC) systems. The initial cost of both selected configurations was found to be comparable with the IGCC system costs at approximately $1700/kW. An absorption-based CO2 isolation scheme was developed, and its penalty on the system performance and cost was estimated to be less approximately 2.7% and $370/kW. Technology gaps and required engineering development efforts were identified and evaluated.

  16. Coal Integrated Gasification Fuel Cell System Study

    Energy Technology Data Exchange (ETDEWEB)

    Chellappa Balan; Debashis Dey; Sukru-Alper Eker; Max Peter; Pavel Sokolov; Greg Wotzak

    2004-01-31

    This study analyzes the performance and economics of power generation systems based on Solid Oxide Fuel Cell (SOFC) technology and fueled by gasified coal. System concepts that integrate a coal gasifier with a SOFC, a gas turbine, and a steam turbine were developed and analyzed for plant sizes in excess of 200 MW. Two alternative integration configurations were selected with projected system efficiency of over 53% on a HHV basis, or about 10 percentage points higher than that of the state-of-the-art Integrated Gasification Combined Cycle (IGCC) systems. The initial cost of both selected configurations was found to be comparable with the IGCC system costs at approximately $1700/kW. An absorption-based CO2 isolation scheme was developed, and its penalty on the system performance and cost was estimated to be less approximately 2.7% and $370/kW. Technology gaps and required engineering development efforts were identified and evaluated.

  17. SPECTROSCOPIC ANALYSIS OF FIVE PHYLOGENETICALLY DISTANT FUNGI (DIVISION: ASCOMYCETE FROM VELLAR ESTUARY, SOUTHEAST COAST OF INDIA – A PILOT STUDY

    Directory of Open Access Journals (Sweden)

    Jayachandran Subburaj

    2013-04-01

    Full Text Available Fungal taxonomy is dynamically driven towards controversial discipline that consequently requires changes in nomenclature. Scarcity of microbiological expertise particularly for marine fungi is another major setback for these taxonomical differences. Here, five different species pharmacologically important marine fungi under Division Ascomycete were studied for their spectral variation. This work verified the practical applicability of FT-IR microspectroscopy technique for early and rapid identification of these species based on the spectral data showed striking difference with their major biomolecules such as lipids, proteins and nucleic acids produced by them. Spectra of all the species showed striking differences while individual peaks of each spectrum are parallel to each other in their respective spectral regions. Aspergillus oryzae have intense peaks in the lipid and nucleic acid spectral region and moderate bands in the amide spectrum. Phoma herbarum and Trichoderma piluliferum showed intense peaks in the protein spectral region but moderate peaks in the lipid and nucleic acid regions. Hypocrea lixii and Meyerozyma guilliermandii have less intense peaks in all the five spectral regions. This unique spectral representation is concordant with the cluster analysis dendrogram by minimum variance statistical method where low spectroscopic distance was found between H. lixii and M. guilliermondii whereas a higher spectroscopic distance was found between P. herbarum and T. piluliferum. FTIR spectroscopy delivers a combined advantage for efficient fungal classification as well as simultaneous visualization of chemical composition of samples as evident from this study.

  18. Raman spectroscopic detection of early stages in DMBA-induced tumor evolution in hamster buccal pouch model: an exploratory study

    Science.gov (United States)

    Ghanate, Avinash D.; Kumar, G.; Talathi, Sneha; Maru, G. B.; Krishna, C. Murali

    2011-08-01

    Oral cancers are the serious health problem in developing as well as developed world, and more so in India and other south Asian countries. Survival rate of these cancers, despite advances in treatment modalities are one of the poorest which is attributed to lack of reliable screening and early detection methods. The hamster buccal pouch (HBP)carcinogenesis model closely mimics human oral cancers. Optical spectroscopy methods are sensitive enough to detect subtle biochemical changes and thus hold great potential in early detection of cancers. However, efficacy of these techniques in classifying of sequential evolution of tumors has never been tested. Therefore, in this study, we have explored the feasibility of Raman spectroscopic classification of different stages of cancers in hamster model. Strong vibrational modes of lipids (1440, 1654, and 1746 cm-1) are seen in control tissue spectra, whereas strong protein bands are seen in spectra of DMBA treated tissues. These differences were exploited to classify control and treated tissues using Linear Discriminant Analysis (LDA), Principle Component Analysis (PCA)-Limit test, Factorial Discriminant Analysis (FDA), Quadratic Discriminant Analysis (QDA), PLS-DA and non- linear decision tree methods. All these techniques have shown good classification between spectra of different stages of tumor evolution and results were further successfully verified by leave-one-out and single blinded methods. Thus findings of this study, first of its kind,demonstrate the feasibility of Raman spectroscopic detection of early changes in tumor evolution.

  19. A combined spectroscopic and photometric stellar activity study of Epsilon Eridani

    CERN Document Server

    Giguere, Matthew J; Zhang, Cyril X Y; Matthews, Jaymie M; Cameron, Chris; Henry, Gregory W

    2016-01-01

    We present simultaneous ground-based radial velocity (RV) measurements and space-based photometric measurements of the young and active K dwarf Epsilon Eridani. These measurements provide a data set for exploring methods of identifying and ultimately distinguishing stellar photospheric velocities from Keplerian motion. We compare three methods we have used in exploring this data set: Dalmatian, an MCMC spot modeling code that fits photometric and RV measurements simultaneously; the FF$'$ method, which uses photometric measurements to predict the stellar activity signal in simultaneous RV measurements; and H$\\alpha$ analysis. We show that our H$\\alpha$ measurements are strongly correlated with photometry from the Microvariability and Oscillations of STars (MOST) instrument, which led to a promising new method based solely on the spectroscopic observations. This new method, which we refer to as the HH$'$ method, uses H$\\alpha$ measurements as input into the FF$'$ model. While the Dalmatian spot modeling analysi...

  20. Spectroscopic study and structure of ( E)-2-[(2-chlorobenzylimino)methyl]methoxyphenol

    Science.gov (United States)

    Ünver, Hüseyin; Yıldız, Mustafa; Özay, Hava; Durlu, Tahsin Nuri

    2009-12-01

    ( E)-2-[(2-Chlorobenzylimino)methyl]methoxyphenol has been synthesized from the reaction of 2-hydroxy-3-methoxy-1-benzaldehyde( o-vanillin) with 2-chlorobenzylamine. The title compound has been characterized by using elemental analysis, FT-IR, 1H NMR, 13C NMR and UV-vis spectroscopic techniques. The crystal structure of the title compound has also been examined cyrstallographically. It crystallizes in the orthorhombic space group Pbca with unit cell parameters: a = 7.208(1) Å, b = 13.726(2) Å, c = 27.858(4) Å, V = 2756.0(1) Å 3, Dc = 1.18 g cm -3 and Z = 8. The crystal structure was solved by direct methods and refined by full-matrix least squares to a find R = 0.046 for 2773 observed reflections.

  1. Spectroscopic studies of neodymium (III) and praeseodymium (III) compounds in molten chlorides

    Energy Technology Data Exchange (ETDEWEB)

    Lambert, H.; Sharrad, C. [School of Chemical Engineering and Analytical Science, University of Manchester, Oxford Road, Manchester M139PL (United Kingdom); Claux, B.; Soucek, P.; Malmbeck, R. [European Commission, JRC, Institute for Transuranium Elements, Postfach 2340, 76125 Karlsruhe (Germany)

    2016-07-01

    A novel spectroscopic furnace has been developed for the in situ acquisition of UV-visible absorption spectra in high temperature molten salts. The furnace has been used to obtain spectra of neodymium(III) and praseodymium(III) trichloride in LiCl-KCl eutectic at 450 Celsius degrees over various Ln(III) concentrations. The major absorption peaks for both for Nd(III) and Pr(III) in the UV-visible region of the spectrum have been identified and the molar absorbances quantified for each of these absorption maxima. The neodymium and praseodymium were then precipitated by adding respectively, Li{sub 2}CO{sub 3} and Li{sub 2}O to the salt and monitored using UV-visible spectroscopy. In both cases the precipitate has been identified as the relevant LnOCl by powder XRD. (authors)

  2. Carbonaceous alumina films deposited by MOCVD from aluminium acetylacetonate: a spectroscopic ellipsometry study

    Indian Academy of Sciences (India)

    M P Singh; G Raghavan; A K Tyagi; S A Shivashankar

    2002-04-01

    Spectroscopic ellipsometry was used to characterize carbonaceous, crystalline aluminium oxide films grown on Si(100) by low-pressure metal organic chemical vapour deposition, using aluminium acetylacetonate as the precursor. The presence of carbon in the films, attribured to the use of a metalorganic precursor for the deposition of films, was identified and analysed by secondary ion mass spectroscopy and X-ray photoelectron sectroscopy, for the elemental distribution and the chemical nature of the carbon in the films, respectively. Ellipsometry measurments over the photon energy range 1.5-5 eV were used to derive the pseudo-dielectric function of the aluminium oxide-containing films. Multi-layer modelling using linear regression techniques and the effective medium approximation were carried out to extract the structural details of the specimens. The excellent fit between the simulated and experimental optical data validates the empirical model for alumina-containing coatings grown by MOCVD.

  3. Synthesis of few layer graphene by direct exfoliation of graphite and a Raman spectroscopic study

    Directory of Open Access Journals (Sweden)

    S. Gayathri

    2014-02-01

    Full Text Available The exfoliation of graphene from pristine graphite in a liquid phase was achieved successfully via sonication followed by centrifugation method. Ultraviolet–visible (UV–vis spectra of the obtained graphene dispersions at different exfoliation time indicated that the concentration of graphene dispersion increased markedly with increasing exfoliation time. The sheet-like morphology of the exfoliated graphene was revealed by Scanning Electron Microscopy (SEM image. Further, the morphological change in different exfoliation time was investigated by Atomic Force Microscopy (AFM. A complete structural and defect characterization was probed using micro-Raman spectroscopic technique. The shape and position of the 2D band of Raman spectra revealed the formation of bilayer to few layer graphene. Also, Raman mapping confirmed the presence of uniformly distributed bilayer graphene sheets on the substrate.

  4. Synthesis, structure, spectroscopic investigations, and computational studies of optically pure β-ketoamide

    Science.gov (United States)

    Mtat, D.; Touati, R.; Guerfel, T.; Walha, K.; Ben Hassine, B.

    2016-12-01

    Chemical preparation, X-ray single crystal diffraction, IR and NMR spectroscopic investigations of a novel nonlinear optical organic compound (C17H22NO2Cl) are described. The compound crystallizes in the orthorhombic system with the non-centrosymmetric sp. gr. P212121. In the crystal structure, molecules are interconnected by N-H…O hydrogen bonds forming infinite chains along a axis. The Hirshfeld surface and associated fingerprint plots of the compound are presented to explore the nature of intermolecular interactions and their relative contributions in building the solid-state architecture. The molecular HOMO-LUMO compositions and their respective energy gaps are also drawn to explain the activity of the compound. The first hyperpolarizability βtot of the title compound is determined using DFT calculations. The optical properties are also investigated by UV-Vis absorption spectrum.

  5. FTIR spectroscopic study of the complex formation between H+ and DMSO in Nafion

    Science.gov (United States)

    Karelin, A. I.; Kayumov, R. R.; Sanginov, E. A.; Dobrovolsky, Yu. A.

    2017-05-01

    Nafion membranes plasticized with dimethyl sulfoxide (DMSO) have been examined at room temperature using the vacuum ATR - FTIR spectroscopic technique in the range 50-4000 cm- 1. The amount of the plasticizer corresponds to the molecular ratio n = DMSO/H+ = 1.2, 2.3, 4.8, 7.0, 9.7 and 13.3. The medium intensity band with two maxima at 780 and 853 cm- 1 have been assigned to the ν(SO) stretching vibrations of the H+(DMSO)2 complex. The possible reason of ν(SO) splitting is symmetry decrease of hydrogen bond under the influence of the anion group sbnd SO3- electric field. Whereas the mutual association of free DMSO molecules in Nafion leads to appearance of weak band at 86 cm- 1 assigned to the dipole-dipole interactions.

  6. Synthesis, spectroscopic properties and theoretical studies of bis-Schiff bases derived from polyamine and pyrazolones.

    Science.gov (United States)

    Ren, Tiegang; Liu, Shuyun; Li, Guihui; Zhang, Jinglai; Guo, Jia; Li, Weijie; Yang, Lirong

    2012-11-01

    A series of novel bis-Schiff base were synthesized from 1-aryl-3-methyl-4-benzoyl-5-pyrazolones and diethylenetriamine (or triethylenetetramine) as the starting materials. All of these bis-Schiff bases were characterized by means of NMR, IR, and MS. The UV-vis absorption spectra and fluorescent spectra of these bis-Schiff bases were also measured. Moreover, the B3LYP/6-31G(d) method was used to optimize the ground state geometry of the bis-Schiff bases; and the UV-vis spectroscopic properties of the products were computed and compared with corresponding experimental data based on cc-pVDZ basis set of TD-B3LYP method. It has been found that all of these bis-Schiff bases show a remarkable absorption peak in a wavelength range of 270-340 nm; and their maximum emission peaks are around 348 nm.

  7. Circular dichroism and Raman spectroscopic study of the spider venom toxin V50F17

    Science.gov (United States)

    Alix, A. J. P.; Berjot, M.; Dauchez, M. A. M.; Dhalluin, C.; Lippens, G.

    1999-05-01

    V50F17 is a small 45 amino acid neurotoxin fractionated (F17) from the venom V50 of the spider Segestria florentina, which has eight cysteine residues constituting four disulfide bridges. Using circular dichroism data and vibrational Raman data at both pH 2.9 and 7.0 and preliminary NMR results obtained at pH 2.9, we derived structural information for this small protein. From these data, it is seen that it is possible to characterise well the local conformation of the disulfide bridges and the overall shape of the globular protein. Moreover, using optical spectroscopic data, it is shown that consequent local and/or global modifications are obtained on changing the pH. Results of the secondary structure states, the local conformations of the disulfide bridges, the exposure of side chains of residues and particularly of Tyr41 are discussed.

  8. Spectroscopic ellipsometry study of Cu{sub 2}ZnSnSe{sub 4} bulk crystals

    Energy Technology Data Exchange (ETDEWEB)

    León, M., E-mail: maximo.leon@uam.es; Lopez, N.; Merino, J. M.; Caballero, R. [Department of Applied Physics M12, Universidad Autónoma de Madrid, Madrid (Spain); Levcenko, S.; Gurieva, G. [Helmholtz-Zentrum Berlin fuer Materialien und Energie, Berlin (Germany); Serna, R. [Laser Processing Group, Instituto de Optica, CSIC, Serrano 121, 28006 Madrid (Spain); Bodnar, I. V. [Department of Chemistry, Belarusian State University of Informatics and Radioelectronics, Minsk (Belarus); Nateprov, A.; Guc, M.; Arushanov, E. [Institute of Applied Physics, Academy of Sciences of Moldova, Chisinau MD 2028 (Moldova, Republic of); Schorr, S. [Helmholtz-Zentrum Berlin fuer Materialien und Energie, Berlin (Germany); Institute of Geological Sciences, Free University Berlin, Malteserstr. 74-100, Berlin (Germany); Perez-Rodriguez, A. [IREC, Catalonia Institute for Energy Research, C. Jardins de les Dones de Negre 1, 08930 Sant Adrià del Besòs (Barcelona) (Spain); IN2UB, Departament d' Electrònica, Universitat de Barcelona, Martí i Franquès 1, 08028 Barcelona (Spain)

    2014-08-11

    Using spectroscopic ellipsometry we investigated and analyzed the pseudo-optical constants of Cu{sub 2}ZnSnSe{sub 4} bulk crystals, grown by the Bridgman method, over 0.8–4.5 eV photon energy range. The structures found in the spectra of the complex pseudodielectric functions were associated to E{sub 0}, E{sub 1A}, and E{sub 1B} interband transitions and were analyzed in frame of the Adachi's model. The interband transition parameters such as strength, threshold energy, and broadening were evaluated by using the simulated annealing algorithm. In addition, the pseudo-complex refractive index, extinction coefficient, absorption coefficient, and normal-incidence reflectivity were derived over 0.8–4.5 eV photon energy range.

  9. Spectroscopic study of emission coal mineral plasma produced by laser ablation

    Science.gov (United States)

    Vera, L. P.; Pérez, J. A.; Riascos, H.

    2014-05-01

    Spectroscopic analysis of plasma produced by laser ablation of coal samples using 1064 nm radiation pulses from a Q-switched Nd:YAG on different target under air ambient, was performed. The emission of molecular band systems such as C2 Swan System (d3Πg→a3Πu), the First Negative System N2 (Band head at 501,53 nm) and emission lines of the C I, C II, were investigated using the optical emission spectroscopy technique. The C2 molecular spectra (Swan band) were analyzed to determine vibrational temperature (0,62 eV); the density and electron temperature of the plasma have been evaluated using Stark broadening and the intensity of the nitrogen emission lines N II, the found values of 1,2 eV and 2,2 x1018 cm-3 respectively.

  10. Online Spectroscopic Study on the Positive and the Negative Electrolytes in Vanadium Redox Flow Batteries

    Directory of Open Access Journals (Sweden)

    Le Liu

    2013-01-01

    Full Text Available Traditional spectroscopic analysis based on the Beer-Lambert law cannot analyze the analyte with high concentration and interference between different compositions, such as the electrolyte in vanadium redox flow batteries (VRBs. Here we propose a new method for online detection of such analytes. We demonstrate experimentally that, by comparing the transmittance spectrum of the analyte with the spectra in a preprepared database using our intensity-corrected correlation coefficient (ICCC algorithm, parameters such as the state of charge (SOC of both the positive and the negative electrolytes in the VRB can be online monitored. This method could monitor the level of the electrolytes imbalance in the VRB, which is useful for further rebalancing the electrolyte and restoring the capacity loss of the VRB. The method also has the potential to be used in the online detection of other chemical reactions, in which the chemical reagents have high concentration and interferences between different compositions.

  11. Infrared Spectroscopic Study of Vibrational Modes in Methylammonium Lead Halide Perovskites.

    Science.gov (United States)

    Glaser, Tobias; Müller, Christian; Sendner, Michael; Krekeler, Christian; Semonin, Octavi E; Hull, Trevor D; Yaffe, Omer; Owen, Jonathan S; Kowalsky, Wolfgang; Pucci, Annemarie; Lovrinčić, Robert

    2015-08-06

    The organic cation and its interplay with the inorganic lattice underlie the exceptional optoelectronic properties of organo-metallic halide perovskites. Herein we report high-quality infrared spectroscopic measurements of methylammonium lead halide perovskite (CH3NH3Pb(I/Br/Cl)3) films and single crystals at room temperature, from which the dielectric function in the investigated spectral range is derived. Comparison with electronic structure calculations in vacuum of the free methylammonium cation allows for a detailed peak assignment. We analyze the shifts of the vibrational peak positions between the different halides and infer the extent of interaction between organic moiety and the surrounding inorganic cage. The positions of the NH3(+) stretching vibrations point to significant hydrogen bonding between the methylammonium and the halides for all three perovskites.

  12. Spectroscopic study on variations in illite surface properties after acid-base titration

    Institute of Scientific and Technical Information of China (English)

    2003-01-01

    FT-IR, Raman microscopy, XRD, 29 Si and 27 Al MAS NMR, were used to investigate changes in surface properties of a natural illitesample after acid-base potentiometric titration. The characteristic XRD lines indicated the presence of surface Al-Si complexes, preferable to Al(OH)3 precipitates. In the microscopic Raman spectra, the vibration peaks of Si-O and Al-O bonds diminished as a result of treatment withacid, then increased after hydroxide back titration. The varied ratio of signal intensity between Ⅳ Al and Ⅵ At species in 27 Al MAS NMRspectra, together with the stable BET surface area after acidimetric titration, suggested that edge faces and basal planes in the layer structure ofillite participated in dissolution of structural components. The combined spectroscopic evidence demonstrated that the reactions between illitesurfaces and acid-leaching silicic acid and aluminum ions should be considered in the model description of surface acid-base properties of theaqueous illite.

  13. A Spectroscopic Study of Impurity Behavior in Neutral-beam and Ohmically Heated TFTR Discharges

    Science.gov (United States)

    Stratton, B. C.; Ramsey, A. T.; Boody, F. P.; Bush, C. E.; Fonck, R. J.; Groenbner, R. J.; Hulse, R. A.; Richards, R. K.; Schivell, J.

    1987-02-01

    Quantitative spectroscopic measurements of Z{sub eff}, impurity densities, and radiated power losses have been made for ohmic- and neutral-beam-heated TFTR discharges at a plasma current of 2.2 MA and toroidal field of 4.7 T. Variations in these quantities with line-average plasma density (anti n{sub e}) and beam power up to 5.6 MW are presented for discharges on a graphite movable limiter. A detailed discussion of the use of an impurity transport model to infer absolute impurity densities and radiative losses from line intensity and visible continuum measurements is given. These discharges were dominated by low-Z impurities with carbon having a considerably higher density than oxygen, except in high-anti n{sub e} ohmic discharges, where the densities of carbon and oxygen were comparable. Metallic impurity concentrations and radiative losses were small, resulting in hollow radiated power profiles and fractions of the input power radiated being 30 to 50% for ohmic heating and 30% or less with beam heating. Spectroscopic estimates of the radiated power were in good agreement with bolometrically measured values. Due to an increase in the carbon density, Z{sub eff} rose from 2.0 to 2.8 as the beam power increased from 0 to 5.6 MW, pointing to a potentially serious dilution of the neutron-producing plasma ions as the beam power increased. Both the low-Z and metallic impurity concentrations were approximately constant with minor radius, indicating no central impurity accumulation in these discharges.

  14. An asteroseismic study of the beta Cephei star 12 Lacertae: multisite spectroscopic observations, mode identification and seismic modelling

    CERN Document Server

    Desmet, M; Thoul, A; Zima, W; De Cat, P; Handler, G; Ilyin, I; Kambe, E; Krzesínski, J; Lehmann, H; Masuda, S; Mathias, P; Mkrtichian, D E; Telting, J; Uytterhoeven, K; Yang, S L S; Aerts, C

    2009-01-01

    We present the results of a spectroscopic multisite campaign for the beta Cephei star 12 (DD) Lacertae. Our study is based on more than thousand high-resolution high S/N spectra gathered with 8 different telescopes in a time span of 11 months. In addition we make use of numerous archival spectroscopic measurements. We confirm 10 independent frequencies recently discovered from photometry, as well as harmonics and combination frequencies. In particular, the SPB-like g-mode with frequency 0.3428 1/d reported before is detected in our spectroscopy. We identify the four main modes as (l1,m1) = (1, 1), (l2,m2) = (0, 0), (l3,m3) = (1, 0) and (l4,m4) = (2, 1) for f1 = 5.178964 1/d, f2 = 5.334224 1/d, f3 = 5.066316 1/d and f4 = 5.490133 1/d, respectively. Our seismic modelling shows that f2 is likely the radial first overtone and that the core overshooting parameter alpha_ov is lower than 0.4 local pressure scale heights.

  15. Spectroscopic and molecular docking studies on the interaction of human serum albumin with copper(II) complexes

    Science.gov (United States)

    Guhathakurta, Bhargab; Pradhan, Ankur Bikash; Das, Suman; Bandyopadhyay, Nirmalya; Lu, Liping; Zhu, Miaoli; Naskar, Jnan Prakash

    2017-02-01

    Two osazone based ligands, butane-2,3-dione bis(2‧-pyridylhydrazone) (BDBPH) and hexane-3,4-dione bis(2‧-pyridylhydrazone) (HDBPH), were synthesized out of the 2:1 M Schiff base condensation of 2-hydrazino pyridine respectively with 2,3-butanedione and 3,4-hexanedione. The X-ray crystal structures of both the ligands have been determined. The copper(II) complex of HDBPH has also been synthesized and structurally characterized. HDBPH and its copper(II) complex have thoroughly been characterized through various spectroscopic and analytical techniques. The X-ray crystal structure of the copper complex of HDBPH shows that it is a monomeric Cu(II) complex having 'N4O2' co-ordination chromophore. Interaction of human serum albumin (HSA) with these ligands and their monomeric copper(II) complexes have been studied by various spectroscopic means. The experimental findings show that the ligands as well as their copper complexes are good HSA binders. Molecular docking investigations have also been done to unravel the mode of binding of the species with HSA.

  16. The Hydrothermal Diamond Anvil Cell (HDAC) for raman spectroscopic studies of geologic fluids at high pressures and temperatures

    Science.gov (United States)

    Schmidt, Christian; Chou, I-Ming; Dubessy, Jean; Caumon, Marie-Camille; Pérez, Fernando Rull

    2012-01-01

    In this chapter, we describe the hydrothermal diamond-anvil cell (HDAC), which is specifically designed for experiments on systems with aqueous fluids to temperatures up to ⬚~1000ºC and pressures up to a few GPa to tens of GPa. This cell permits optical observation of the sample and the in situ determination of properties by ‘photon-in photon-out’ techniques such as Raman spectroscopy. Several methods for pressure measurement are discussed in detail including the Raman spectroscopic pressure sensors a-quartz, berlinite, zircon, cubic boron nitride (c-BN), and 13C-diamond, the fluorescence sensors ruby (α-Al2O3:Cr3+), Sm:YAG (Y3Al5O12:Sm3+) and SrB4O7:Sm2+, and measurements of phase-transition temperatures. Furthermore, we give an overview of published Raman spectroscopic studies of geological fluids to high pressures and temperatures, in which diamond anvil cells were applied.

  17. Chapter 7: The hydrothermal diamond anvil cell (HDAC) for Raman spectroscopic studies of geological fluids at high pressures and temperatures

    Science.gov (United States)

    Schmidt, Christian; Chou, I-Ming; Dubessy, J.; Caumon, M.-C.; Rull, F.

    2012-01-01

    In this chapter, we describe the hydrothermal diamond-anvil cell (HDAC), which is specifically designed for experiments on systems with aqueous fluids to temperatures up to ~1000ºC and pressures up to a few GPa to tens of GPa. This cell permits optical observation of the sample and the in situ determination of properties by ‘photon-in photon-out’ techniques such as Raman spectroscopy. Several methods for pressure measurement are discussed in detail including the Raman spectroscopic pressure sensors a-quartz, berlinite, zircon, cubic boron nitride (c-BN), and 13C-diamond, the fluorescence sensors ruby (α-Al2O3:Cr3+), Sm:YAG (Y3Al5O12:Sm3+) and SrB4O7:Sm2+, and measurements of phase-transition temperatures. Furthermore, we give an overview of published Raman spectroscopic studies of geological fluids to high pressures and temperatures, in which diamond anvil cells were applied.

  18. Binding studies of lophirone B with bovine serum albumin (BSA): Combination of spectroscopic and molecular docking techniques

    Science.gov (United States)

    Chaves, Otávio Augusto; da Silva, Veridiana A.; Sant'Anna, Carlos Maurício R.; Ferreira, Aurélio B. B.; Ribeiro, Tereza Auxiliadora N.; de Carvalho, Mário G.; Cesarin-Sobrinho, Dari; Netto-Ferreira, José Carlos

    2017-01-01

    The interaction between the transport protein bovine serum albumin (BSA) and the natural product lophirone B, was investigated by spectroscopic techniques combined with a computational method (molecular docking). From the KSV and kq values it was concluded that lophirone B quenches the fluorescence of BSA by dynamic and static mechanisms. The Ka values, of the order of 104 M-1, and the number of binding sites (n ≈ 1), indicate that the binding is moderate and there is just one main binding site in BSA for lophirone B. The negative ΔG° values are in accordance with the spontaneity of the process and the positive ΔH° and ΔS° values indicate that the binding is entropically driven; the main binding forces for the association BSA:lophirone B are probably lipophilic interactions. Circular dichroism (CD) studies show there is not a significant perturbation on the secondary structure of the albumin upon the binding process. In order to better understand the spectroscopic results, a computational method was applied: molecular docking suggests Trp-213 site, as the main binding site for the ligand. Lophirone B seems to be exposed to the aqueous media as well as accommodated inside the protein cavity, resulting in a moderate affinity for the albumin. The Arg-198, His-287, Lys-294 and Lys-439 residues are interacting via hydrogen bonding with lophirone B, whereas the interaction with Trp-213 residue occurs through a lipophilic interaction.

  19. Resonance Raman spectroscopic evaluation of skin carotenoids as a biomarker of carotenoid status for human studies.

    Science.gov (United States)

    Mayne, Susan T; Cartmel, Brenda; Scarmo, Stephanie; Jahns, Lisa; Ermakov, Igor V; Gellermann, Werner

    2013-11-15

    Resonance Raman spectroscopy (RRS) is a non-invasive method that has been developed to assess carotenoid status in human tissues including human skin in vivo. Skin carotenoid status has been suggested as a promising biomarker for human studies. This manuscript describes research done relevant to the development of this biomarker, including its reproducibility, validity, feasibility for use in field settings, and factors that affect the biomarker such as diet, smoking, and adiposity. Recent studies have evaluated the response of the biomarker to controlled carotenoid interventions, both supplement-based and dietary [e.g., provision of a high-carotenoid fruit and vegetable (F/V)-enriched diet], demonstrating consistent response to intervention. The totality of evidence supports the use of skin carotenoid status as an objective biomarker of F/V intake, although in the cross-sectional setting, diet explains only some of the variation in this biomarker. However, this limitation is also a strength in that skin carotenoids may effectively serve as an integrated biomarker of health, with higher status reflecting greater F/V intake, lack of smoking, and lack of adiposity. Thus, this biomarker holds promise as both a health biomarker and an objective indicator of F/V intake, supporting its further development and utilization for medical and public health purposes.

  20. Integrated spectral study of small angular diameter galactic open clusters

    Science.gov (United States)

    Clariá, J. J.; Ahumada, A. V.; Bica, E.; Pavani, D. B.; Parisi, M. C.

    2017-10-01

    This paper presents flux-calibrated integrated spectra obtained at Complejo Astronómico El Leoncito (CASLEO, Argentina) for a sample of 9 Galactic open clusters of small angular diameter. The spectra cover the optical range (3800-6800 Å), with a resolution of ∼14 Å. With one exception (Ruprecht 158), the selected clusters are projected into the fourth Galactic quadrant (282o < l < 345o) near the Galactic plane (∣b∣ ≤ 9o). We performed simultaneous estimates of foreground interstellar reddening and age by comparing the continuum distribution and line strenghts of the cluster spectra with those of template cluster spectra with known parameters. We thus provide spectroscopic information independent from that derived through color-magnitude diagram studies. We found three clusters (Collinder 249, NGC 4463 and Ruprecht 122) younger than ∼40 Myr, four moderately young ones (BH 92, Harvard 5, Hogg 14 and Pismis 23) with ages within 200-400 Myr, and two intermediate-age ones (Ruprecht 158 and ESO 065-SC07) with ages within 1.0-2.2 Gyr. The derived foreground E(B - V) color excesses vary from around 0.0 in Ruprecht 158 to ∼1.1 in Pismis 23. In general terms, the results obtained show good agreement with previous photometric results. In Ruprecht 158 and BH 92, however, some differences are found between the parameters here obtained and previous values in the literature. Individual spectra of some comparatively bright stars located in the fields of 5 out of the 9 clusters here studied, allowed us to evaluate their membership status. The current cluster sample complements that of 46 open clusters previously studied by our group in an effort to gather a spectral library with several clusters per age bin. The cluster spectral library that we have been building is an important tool to tie studies of resolved and unresolved stellar content.

  1. High Quality Data for Grid Integration Studies

    Energy Technology Data Exchange (ETDEWEB)

    Clifton, Andrew; Draxl, Caroline; Sengupta, Manajit; Hodge, Bri-Mathias

    2017-01-22

    As variable renewable power penetration levels increase in power systems worldwide, renewable integration studies are crucial to ensure continued economic and reliable operation of the power grid. The existing electric grid infrastructure in the US in particular poses significant limitations on wind power expansion. In this presentation we will shed light on requirements for grid integration studies as far as wind and solar energy are concerned. Because wind and solar plants are strongly impacted by weather, high-resolution and high-quality weather data are required to drive power system simulations. Future data sets will have to push limits of numerical weather prediction to yield these high-resolution data sets, and wind data will have to be time-synchronized with solar data. Current wind and solar integration data sets are presented. The Wind Integration National Dataset (WIND) Toolkit is the largest and most complete grid integration data set publicly available to date. A meteorological data set, wind power production time series, and simulated forecasts created using the Weather Research and Forecasting Model run on a 2-km grid over the continental United States at a 5-min resolution is now publicly available for more than 126,000 land-based and offshore wind power production sites. The National Solar Radiation Database (NSRDB) is a similar high temporal- and spatial resolution database of 18 years of solar resource data for North America and India. The need for high-resolution weather data pushes modeling towards finer scales and closer synchronization. We also present how we anticipate such datasets developing in the future, their benefits, and the challenges with using and disseminating such large amounts of data.

  2. In-situ spectroscopic studies and interfacial engineering on FeSe/oxide heterostructures:Insights on the interfacial superconductivity

    Institute of Scientific and Technical Information of China (English)

    彭瑞; 徐海超; 封东来

    2015-01-01

    The discovery of high temperature superconductivity in single-layer FeSe/SrTiO3 provides a new platform for ex-ploring superconductivity and pursuing higher Tc (superconducting transition temperature) through fabricating artificial heterostructures. In this paper, we review the recent progress in studying and tuning the interfacial superconductivity in single-layer FeSe, through the combined in-situ spectroscopic studies and atomic-scale engineering. By fabricating arti-ficial heterostructures, various interfacial factors were tuned, and the corresponding evolutions of electronic structure and superconducting gap behavior were investigated. These studies enrich the current understanding on the interfacial super-conductivity, and provide clues for further enhancing Tc through interface engineering.

  3. Synthesis, spectroscopic and molecular docking studies of imidazolium and pyridinium based ionic liquids with HSA as potential antimicrobial agents

    Science.gov (United States)

    Trush, Maria M.; Semenyuta, Ivan V.; Vdovenko, Sergey I.; Rogalsky, Sergiy P.; Lobko, Evgeniya O.; Metelytsia, Larisa O.

    2017-06-01

    The interaction between human serum albumin (HSA) and synthesized imidazolium and pyridinium based ionic liquids (ILs), as good potential microbial growth inhibitors, was investigated by spectroscopic techniques combined with molecular docking analysis. All compounds were significant active against the tested bacterial and fungal strains. FT-IR spectroscopy indicated that the interaction of HSA with ILs generates considerable changes in protein secondary structure. The results of the molecular docking study showed that the studied ILs are able to firmly bind in the subdomain IIA of HSA with almost equal binding affinity (about -6.23 kcal/mol). Investigated HSA-ILs complex binds through hydrogen bonding or/and cation-π interactions. This study provides a better understanding of the binding of imidazolium and pyridinium based ILs to HSA and opens the way for their further biological and pharmaceutical investigations as candidates with antimicrobial properties.

  4. Laboratory spectroscopic study and astronomical detection of vibrationally excited n-propyl cyanide

    Science.gov (United States)

    Müller, Holger S. P.; Walters, Adam; Wehres, Nadine; Belloche, Arnaud; Wilkins, Olivia H.; Liu, Delong; Vicente, Rémi; Garrod, Robin T.; Menten, Karl M.; Lewen, Frank; Schlemmer, Stephan

    2016-11-01

    Context. We performed a spectral line survey called Exploring Molecular Complexity with ALMA (EMoCA) toward Sagittarius B2(N) between 84.1 and 114.4 GHz with the Atacama Large Millimeter/submillimeter Array (ALMA) in its Cycles 0 and 1. We determined line intensities of n-propyl cyanide in the ground vibrational states of its gauche and anti conformers toward the hot molecular core Sagittarius B2(N2) which suggest that we should also be able to detect transitions pertaining to excited vibrational states. Aims: We wanted to determine spectroscopic parameters of low-lying vibrational states of both conformers of n-propyl cyanide to search for them in our ALMA data. Methods: We recorded laboratory rotational spectra of n-propyl cyanide in two spectral windows between 36 and 127 GHz. We searched for emission lines produced by these states in the ALMA spectrum of Sagittarius B2(N2). We modeled their emission and the emission of the ground vibrational states assuming local thermodynamic equilibrium (LTE). Results: We have made extensive assignments of a- and b-type transitions of the four lowest vibrational states of the gauche conformer which reach J and Ka quantum numbers of 65 and 20, respectively. We assigned mostly a-type transitions for the anti conformer with J and Ka quantum numbers up to 48 and 24, respectively. Rotational and Fermi perturbations between two anti states allowed us to determine their energy difference. The resulting spectroscopic parameters enabled us to identify transitions of all four vibrational states of each conformer in our ALMA data. The emission features of all states, including the ground vibrational state, are well-reproduced with the same LTE modeling parameters, which gives us confidence in the reliability of the identifications, even for the states with only one clearly detected line. Conclusions: Emission features pertaining to the highest excited vibrational states of n-propyl cyanide reported in this work have been identified just

  5. Spectroscopic study and astronomical detection of doubly 13C-substituted ethyl cyanide

    Science.gov (United States)

    Margulès, L.; Belloche, A.; Müller, H. S. P.; Motiyenko, R. A.; Guillemin, J.-C.; Garrod, R. T.; Menten, K. M.

    2016-05-01

    Context. We have performed a spectral line survey called Exploring Molecular Complexity with ALMA (EMoCA) toward Sagittarius B2(N) between 84.1 and 114.4 GHz with the Atacama Large Millimeter/submillimeter Array (ALMA) in its Cycles 0 and 1. Line intensities of the main isotopic species of ethyl cyanide and its singly 13C-substituted isotopomers observed toward the hot molecular core Sagittarius B2(N2) suggest that the doubly 13C-substituted isotopomers should also be detectable. Aims: We want to determine the spectroscopic parameters of all three doubly 13C-substituted isotopologues of ethyl cyanide to search for them in our ALMA data. Methods: We investigated the laboratory rotational spectra of the three species between 150 GHz and 990 GHz. We searched for emission lines produced by these species in the ALMA spectrum of Sagittarius B2(N2). We modeled their emission and the emission of the 12C and singly 13C-substituted isotopologues assuming local thermodynamic equilibrium. Results: We identified more than 5000 rotational transitions, pertaining to more than 3500 different transition frequencies, in the laboratory for each of the three doubly 13C-substituted isotopomers. The quantum numbers reach J ≈ 115 and Ka ≈ 35, resulting in accurate spectroscopic parameters and accurate rest frequency calculations beyond 1000 GHz for strong to moderately weak transitions of either isotopomer. All three species are unambiguously detected in our ALMA data. The 12C/13C column density ratio of the isotopomers with one 13C atom to those with two 13C atoms is about 25. Conclusions: Ethyl cyanide is the second molecule after methyl cyanide for which isotopologues containing two 13C atoms have been securely detected in the interstellar medium. The model of our ethyl cyanide data suggests that we should be able to detect vibrational satellites of the main species up to at least ν19 = 1 at ~1130 K and up to ν13 + ν21 = 2 at ~600 K for the isotopologues with one 13C atom in

  6. Spectroscopic Study of Blue Compact Galaxies II. Spectral Analysis and Correlations

    CERN Document Server

    Kong, X; Weiss, A; Charlot, S

    2002-01-01

    This is the second paper in a series studying the star formation rates, stellar components, metallicities, and star formation histories and evolution of a sample of blue compact galaxies. We analyzed spectral properties of 97 blue compact galaxies, obtained with the Beijing Astronomical Observatory (China) 2.16 m telescope, with spectral range 3580\\AA -- 7400\\AA. We classify the spectra according to their emission lines: 13 of the total 97 BCGs sample are non-emission line galaxies (non-ELGs); 10 have AGN-like emission (AGNs), and 74 of them are star-forming galaxies (SFGs). Emission line fluxes and equivalent widths, continuum fluxes, the 4000 \\AA Balmer break index and equivalent widths of absorption lines are measured from the spectra. We investigate the emission line trends in the integrated spectra of the star-forming galaxies in our sample, and find that: 1) The equivalent widths of emission lines are correlated with the galaxy absolute blue magnitude $M_B$; lower luminosity systems tend to have larger ...

  7. Elastic properties and spectroscopic studies of Na2O–ZnO–B2O3 glass system

    Indian Academy of Sciences (India)

    V C Veeranna Gowda; R V Anavekar

    2004-04-01

    Elastic properties, 11B MAS–NMR and IR spectroscopic studies have been employed to study the structure of Na2O–ZnO–B2O3 glasses. Sound velocities and elastic moduli such as longitudinal, Young’s, bulk and shear modulus have been measured at a frequency of 10 MHz as a function of ZnO concentration. Both sound velocities and elastic moduli increase with increasing ZnO concentration. Poisson’s ratio and Debye temperature were also found to increase with ZnO concentration. 11B MAS–NMR and IR spectra show characteristic features of borate network and compositional dependence trends as a function of Na2O/ZnO concentration. The results are discussed in view of borate network and dual structural role of Zn2+ ion into the network. The results indicate that the Zn2+ ions are likely to occupy network forming positions in this glass system.

  8. Deciphering the interactions between chlorambucil and calf thymus DNA: a multi-spectroscopic and molecular docking study.

    Science.gov (United States)

    Rehman, Sayeed Ur; Sarwar, Tarique; Ishqi, Hassan Mubarak; Husain, Mohammed Amir; Hasan, Ziaul; Tabish, Mohammad

    2015-01-15

    Non-covalent interactions of chlorambucil with calf thymus DNA was investigated using multi-spectroscopic techniques and molecular docking study. Binding constant calculated was found to be 1.54×10(4)M(-1) at 290K, significantly lower than various known intercalators. Quenching process was found to be static as evident by biomolecular quenching constant. Thermodynamic parameters revealed the involvement of hydrophobic interactions and hydrogen bonds in the binding. Chlorambucil was found to interact via external binding mode and follow groove binding as it replaces Hoechst (a typical groove binder) from the groove of DNA but does not replace intercalating dyes including ethidium bromide and acridine orange from the DNA helix. These results were further supported by KI quenching experiments, DNA melting studies, CD spectroscopy and molecular docking. Copyright © 2014 Elsevier Inc. All rights reserved.

  9. Spectroscopic studies on two mono nuclear iron (III) complexes derived from a schiff base and an azodye

    Energy Technology Data Exchange (ETDEWEB)

    Mini, S., E-mail: sadasivan.v@gmail.com; Sadasivan, V., E-mail: sadasivan.v@gmail.com [University College, M G Road, Palayam, Thiruvananthapuram 695 034 Kerala (India); Meena, S. S., E-mail: ssingh@barc.gov.in; Bhatt, Pramod, E-mail: ssingh@barc.gov.in [Solid State Physics Division, Bhabha Atomic Research Centre, Mumbai 400 085 (India)

    2014-10-15

    Two new mono nuclear Fe(III) complexes of an azodye (ANSN) and a Schiff base (FAHP) are reported. The azodye is prepared by coupling diazotized 1-amino-2-naphthol-4-sulphonicacid with 2-naphthol and the Schiff base is prepared by condensing 2-amino-3-hydroxy pyridine with furfural. The complexes were synthesized by the reaction of FeCl{sub 3}Ðœ‡2H{sub 2}O with respective ligands. They were characterized on the basis of elemental analysis and spectral studies like IR, NMR, Electronic and M.ssbauer. Magnetic susceptibility and Molar conductance of complexes at room temperature were studied. Based on the spectroscopic evidences and other analytical data the complexes are formulated as[Fe(ANSN)Cl(H{sub 2}O){sub 2}] and [Fe(FAHP)Cl{sub 2}(H{sub 2}O){sub 2}].

  10. Spectroscopic study on the interaction of ct-DNA with manganese Salen complex containing triphenyl phosphonium groups

    Science.gov (United States)

    Dehkordi, Maryam Nejat; Bordbar, Abdol-Khalegh; Lincoln, Per; Mirkhani, Valiollah

    2012-05-01

    The DNA binding properties of a bulky and hydrophobic Schiff base complex of manganese(III) [N,N'-bis(5-(triphenyl phosphonium methyl)salicylidene)-1,2-ethylene diamine chloride Mn(III) acetate] was examined by spectroscopic techniques. UV-vis titration data indicate both hypo and hyperchromic effect with addition of DNA to complex. A competitive binding study showed that the enhanced emission intensity of ethidium bromide (EB) in the presence of DNA was quenched by adding Mn Salen complex. This finding indicates that Mn Salen complex displaces EB from its binding site in DNA. Helix melting studies indicate improvement in the helix stability, and an increase in the melting temperature. The analysis of CD spectra represents the structural changes in DNA due to the binding of Mn Salen complex. The binding constant has been calculated using absorbance and fluorescence data. The results also represent that the binding process proceeds by strong electrostatic and hydrophobic interactions.

  11. Picosecond spectroscopic studies of energy transfer in phycobiliproteins and model dye systems

    Energy Technology Data Exchange (ETDEWEB)

    Switalski, S.C.

    1987-02-01

    Energy transfer was investigated in the ..cap alpha beta.. monomer and separated ..cap alpha.. and ..beta.. subunits of C-phycocyanin from Anabaena variabilis and Anacystis nidulans, using steady-state and picosecond spectroscopy. Fluorescence excitation polarization spectra were consistent with a sensitizing (s) - fluorescing (f) model using a Forster energy transfer mechanism. The rise in polarization across the absorption band towards longer wavelength for the ..beta.. subunit and the ..cap alpha beta.. monomer was attributed to energy transfer among the three chromophores in the ..cap alpha beta.. monomer and between the 2 chromophores in the ..beta.. subunit. The constant polarization of the ..cap alpha.. subunit, with one chromophore, is consistent with a lack of any possibility of energy transfer. Fluorescence emission maxima were at 640 nm for the ..cap alpha beta.. monomer and the separated subunits of Anabaena variabilis, and 645 nm for the ..beta.. subunit, 640 nm for the ..cap alpha.. subunit, and 644 nm for ..cap alpha beta.. monomer of Anacystis nidulans. We have shown that the labels s and f are not consistent with all the steady-state spectroscopic results. 171 refs., 32 figs., 15 tabs.

  12. Molecular Modeling and Spectroscopic Studies on the Interaction of Transresveratrol with Bovine Serum Albumin

    Directory of Open Access Journals (Sweden)

    Xiaoli Liu

    2013-01-01

    Full Text Available The interaction of transresveratrol (TRES with bovine serum albumin (BSA has been investigated by ultraviolet-visible, fluorescence, Fourier transform infrared spectroscopic methods and molecular modeling techniques. The fluorescence results show that the intrinsic fluorescence of BSA is quenched by TRES through a static quenching procedure. The binding constants of TRES with BSA at 292, 297 and 302 K are calculated as 10.22×104, 8.71×104, and 7.59×104 L mol−1, respectively, and corresponding numbers of binding sites are approximately equal to unity. The thermodynamic parameters ΔH and ΔS are estimated to be −21.82 kJ mol−1 and +21.15 J mol−1 K−1, which indicates that the interaction of TRES with BSA is driven mainly by hydrophobic forces and there are also hydrogen bonds and electrostatic interactions. The competitive experiments suggest that the binding site of TRES to BSA is probably located on site II. The results of infrared spectra show that the binding of TRES with BSA leads to conformational changes of BSA, and the binding stabilizes the α-helix and β-sheet at the cost of a corresponding loss in the β-turn structure of BSA. The results of molecular modeling calculation clarify the binding mode and the binding sites which are in good accordance with the experiment results.

  13. Combined FT-Raman spectroscopic and mass spectrometric study of ancient Egyptian sarcophagal fragments.

    Science.gov (United States)

    Edwards, Howell G M; Stern, Ben; Villar, Susana E Jorge; David, A Rosalie

    2007-02-01

    The application of combined Raman spectroscopic and GC-MS analytical techniques for the characterisation of organic varnish residues from Egyptian Dynastic funerary sarcophagal and cartonnage fragments from the Graeco-Roman period, ca. 2200 BP, is described. The nondestructive use of Raman spectroscopy was initially employed to derive information about the specific location of organic material on the specimens, which were then targeted in specific areas using minimal sampling for GC-MS analysis. In the case of the sarcophagal fragment, a degraded yellow-brown surface treatment was identified as a Pistacia spp. resin; this provides additional evidence for the use of this resin, which has previously been identified in Canaanite transport amphorae, varnishes and "incense" bowls in an Egyptian Late Bronze Age archaeological context. The cartonnage fragment also contained an organic coating for which the Raman spectrum indicated a degradation that was too severe to facilitate identification, but the GC-MS data revealed that it was composed of a complex mixture of fatty acid residues. The combined use of GC-MS and Raman spectroscopy for the characterisation of organic materials in an archaeological context is advocated for minimisation of sampling and restriction to specifically identified targets for museum archival specimens.

  14. A new algorithm for optimizing the wavelength coverage for spectroscopic studies: Spectral Wavelength Optimization Code (SWOC)

    Science.gov (United States)

    Ruchti, G. R.; Feltzing, S.; Lind, K.; Caffau, E.; Korn, A. J.; Schnurr, O.; Hansen, C. J.; Koch, A.; Sbordone, L.; de Jong, R. S.

    2016-09-01

    The past decade and a half has seen the design and execution of several ground-based spectroscopic surveys, both Galactic and Extragalactic. Additionally, new surveys are being designed that extend the boundaries of current surveys. In this context, many important considerations must be done when designing a spectrograph for the future. Among these is the determination of the optimum wavelength coverage. In this work, we present a new code for determining the wavelength ranges that provide the optimal amount of information to achieve the required science goals for a given survey. In its first mode, it utilizes a user-defined list of spectral features to compute a figure-of-merit for different spectral configurations. The second mode utilizes a set of flux-calibrated spectra, determining the spectral regions that show the largest differences among the spectra. Our algorithm is easily adaptable for any set of science requirements and any spectrograph design. We apply the algorithm to several examples, including 4MOST, showing the method yields important design constraints to the wavelength regions.

  15. A new algorithm for optimizing the wavelength coverage for spectroscopic studies: Spectral Wavelength Optimization Code (SWOC)

    CERN Document Server

    Ruchti, G R; Lind, K; Caffau, E; Korn, A J; Schnurr, O; Hansen, C J; Koch, A; Sbordone, L; de Jong, R S

    2016-01-01

    The past decade and a half has seen the design and execution of several ground-based spectroscopic surveys, both Galactic and Extra-galactic. Additionally, new surveys are being designed that extend the boundaries of current surveys. In this context, many important considerations must be done when designing a spectrograph for the future. Among these is the determination of the optimum wavelength coverage. In this work, we present a new code for determining the wavelength ranges that provide the optimal amount of information to achieve the required science goals for a given survey. In its first mode, it utilizes a user-defined list of spectral features to compute a figure-of-merit for different spectral configurations. The second mode utilizes a set of flux-calibrated spectra, determining the spectral regions that show the largest differences among the spectra. Our algorithm is easily adaptable for any set of science requirements and any spectrograph design. We apply the algorithm to several examples, includin...

  16. Fe(II) sorption on a synthetic montmorillonite. A combined macroscopic and spectroscopic study.

    Science.gov (United States)

    Soltermann, Daniela; Fernandes, Maria Marques; Baeyens, Bart; Dähn, Rainer; Miehé-Brendlé, Jocelyne; Wehrli, Bernhard; Bradbury, Michael H

    2013-07-02

    Extended X-ray absorption fine structure (EXAFS) and Mössbauer spectroscopy combined with macroscopic sorption experiments were employed to investigate the sorption mechanism of Fe(II) on an iron-free synthetic montmorillonite (Na-IFM). Batch sorption experiments were performed to measure the Fe(II) uptake on Na-IFM at trace concentrations as a function of pH and as a function of sorbate concentration at pH 6.2 and 6.7 under anoxic conditions (O2 < 0.1 ppm). A two-site protolysis nonelectrostatic surface complexation and cation exchange sorption model was used to quantitatively describe the uptake of Fe(II) on Na-IFM. Two types of clay surface binding sites were required to model the Fe(II) sorption, the so-called strong (≡S(S)OH) and weak (≡S(W)OH) sites. EXAFS data show spectroscopic differences between Fe sorbed at low and medium absorber concentrations that were chosen to be characteristic for sorption on strong and weak sites, respectively. Data analysis indicates that Fe is located in the continuity of the octahedral sheet at trans-symmetric sites. Mössbauer spectroscopy measurements confirmed that iron sorbed on the weak edge sites is predominantly present as Fe(II), whereas a significant part of surface-bound Fe(III) was produced on the strong sites (∼12% vs ∼37% Fe(III) species to total sorbed Fe).

  17. Electrochemical and Spectroscopic Study of Mononuclear Ruthenium Water Oxidation Catalysts: A Combined Experimental and Theoretical Investigation

    KAUST Repository

    de Ruiter, J. M.

    2016-09-20

    One of the key challenges in designing light-driven artificial photosynthesis devices is the optimization of the catalytic water oxidation process. For this optimization it is crucial to establish the catalytic mechanism and the intermediates of the catalytic cycle, yet a full description is often difficult to obtain using only experimental data. Here we consider a series of mononuclear ruthenium water oxidation catalysts of the form [Ru(cy)(L)(H2O)](2+) (cy = p-cymene, L = 2,2\\'-bipyridine and its derivatives). The proposed catalytic cycle and intermediates are examined using density functional theory (DFT), radiation chemistry, spectroscopic techniques, and electrochemistry to establish the water oxidation mechanism. The stability of the catalyst is investigated using online electrochemical mass spectrometry (OLEMS). The comparison between the calculated absorption spectra of the proposed intermediates with experimental spectra, as well as free energy calculations with electrochemical data, provides strong evidence for the proposed pathway: a water oxidation catalytic cycle involving four proton-coupled electron transfer (PCET) steps. The thermodynamic bottleneck is identified as the third PCET step, which involves O-O bond formation. The good agreement between the optical and thermodynamic data and DFT predictions further confirms the general applicability of this methodology as a powerful tool in the characterization of water oxidation catalysts and for the interpretation of experimental observables.

  18. X-ray spectroscopic study of charge exchange phenomena in plasma-wall interaction

    Directory of Open Access Journals (Sweden)

    Renner O.

    2013-11-01

    Full Text Available Jets of energetic ions launched at laser-burnt-through foils represent an efficient tool for investigation of plasma interaction with solid surfaces (plasma-wall interaction, PWI and for description of transient phenomena occurring close to the walls. Highly charged ions approaching the secondary target interpenetrate the near surface layer, collide with the counter-propagating matter and capture a large number of electrons. This results in a creation of atoms in highly excited Rydberg states or hollow ions with multiple inner vacancies; plasma jet and target ions may also undergo charge exchange (CE processes. We report PWI experiments with Al/Si(PMMA and Al/C targets irradiated at normal or oblique laser incidence. The distinct dip structures observed in red wings of Al Lyγ self-emission is interpreted in terms of CE between C6+ and Al12+ in the near-wall zone. The spectroscopic identification of CE phenomena is supported by results of analytical and numerical calculations.

  19. Spectroscopic studies of the interaction between methylene blue and G-quadruplex

    Institute of Scientific and Technical Information of China (English)

    SUN Hongxia; XIANG Junfeng; ZHANG Yazhou; XU Guangzhi; XU Lianghua; TANG Yalin

    2006-01-01

    G-rich single-stranded DNA (5'-TTAG-GG-3') adopted a G-quadruplex structure in buffer containing potassium ions. The spectroscopic feature and the interaction between methylene blue and G-quadruplex have been investigated by circular dichroism, and nuclear magnetic resonance spectroscopy. The UV-Vis absorption and fluorescence spectral results show that the fluorescence behavior of MB by single-stranded DNA fits Stern-Volmer static quenching equation very well and they formed 1:1 complexes; dimeric G-quadruplexes were bound to MB with 1:1 or 2:1, and their equilibrium constants were 1.047×105 and 8.79×104 L/mol, respectively.Based on the above results and 1H-NMR spectral data, one may conclude that MB stacked either the terminal tetrads to form 1:1 complexes or between two terminal tetrads of G-quadruplexes to form 1:2 sandwich complexes with G-qudruplexes.

  20. A Fourier transform infrared spectroscopic study of dodecyltrimethylammonium chloride/sodium dodecyl sulfate surfactant mixtures

    Energy Technology Data Exchange (ETDEWEB)

    Scheuing, D.R.; Weers, J.G. (Clorox Technical Center, Pleasanton, CA (USA))

    1990-03-01

    The utility of FT-IR in characterizing the composition-dependent changes in packing of DTAC and SDS in mixed micelles is demonstrated. As the mixed micelle composition becomes equimolar, the micelle aggregation number is known to increase, indicating a spherical to nonspherical micelle shape change. The frequency of the composite CH{sub 2} stretching bands decreases as the composition becomes equimolar, suggesting a decrease in the gauche/trans conformer ratio in the tails of the surfactants, which is a result of the increased crowding of the methylene chains accompanying the shape change. The use of SDS-d{sub 25} allows confirmation of this trend through the inspection of the shifts in the CH{sub 2} stretching bands (DTAC tails) and the CD{sub 2} stretching bands (SDS-d{sub 25} tails). Electrostatic interactions between the headgroups of DTAC and SDS can also be monitored spectroscopically. The shifts in the asymmetric and symmetric S-O stretching bands with micelle composition indicate an increase in SDS headgroup ordering in SDS-rich mixed micelles and a dominance of interactions with DTA{sup +} ions in DTAC-rich micelles.

  1. Density functional theoretical (DFT) study for the prediction of spectroscopic parameters of ClCCCN

    CERN Document Server

    Varadwaj, P R

    2005-01-01

    DFT and RHF level calculations in conjunction with three different of basis sets have been used to investigate the variations in the bond lengths, dipole moment and rotational constants, IR frequencies, IR intensities and rotational invariants of ClCCCN. The nuclear quadrupole constants of chlorine and nitrogen of ClCCCN have been calculated on the experimental r$_{s}$ structure as well as on the B3PW91/6-311++g(d,p) optimized geometry and are found to be within the scale length of the experimental uncertainty. Linear regression analysis between the B3LYP/6-311++g(d,p) level calculated and experimental B$_{o}$ values have been achieved for ClCCCN and BrCCCN. The slopes and intercepts obtained from the regression analysis were used to calculate the reasonable values of rotational constants of all the rare isotopic species of ClCCCN and BrCCCN as well having standard deviations $\\pm$0.048 MHz and $\\pm$0.015 MHz respectively. All the spectroscopic parameters obtained from DFT calculation shows satisfactory agree...

  2. Studies on the interaction of salvianolic acid B with human hemoglobin by multi-spectroscopic techniques

    Science.gov (United States)

    Chen, Tingting; Zhu, Shajun; Cao, Hui; Shang, Yanfang; Wang, Miao; Jiang, Guoqing; Shi, Yujun; Lu, Tianhong

    2011-04-01

    The interaction between salvianolic acid B (Sal B) and human hemoglobin (HHb) under physiological conditions was investigated by UV-vis absorption, fluorescence, synchronous fluorescence and circular dichroism spectroscopic techniques. The experimental results indicate that the quenching mechanism of fluorescence of HHb by Sal B is a static quenching procedure, the binding reaction is spontaneous, and the hydrophobic interactions play a major role in binding of Sal B to HHb. Based on Förster's theory of non-radiative energy transfer, the binding distance between Sal B and the inner tryptophan residues of HHb was determined to be 2.64 nm. The synchronous fluorescence experiment revealed that Sal B can not lead to the microenvironmental changes around the Tyr and Trp residues of HHb, and the binding site of Sal B on HHb is located at α 1β 2 interface of HHb. Furthermore, the CD spectroscopy indicated the secondary structure of HHb is not changed in the presence of Sal B.

  3. An X-ray and Optical Spectroscopic Study of the Perplexing Star RZ Piscium

    Science.gov (United States)

    Punzi, Kristina Marie; Kastner, Joel H.; Melis, Carl; Zuckerman, Ben M.

    2017-01-01

    The evolutionary status of the "anti-flare" variable star RZ Psc is ambiguous; both pre- and post-main sequence models have been proposed. RZ Psc shows evidence for gaseous and dusty circumstellar material in the form of emission lines and an infrared excess; its space velocities suggest that it is young, but it does not appear to be a member of a known association of young stars. We report the results of X-ray observations of RZ Psc with XMM-Newton, as well as high-resolution optical spectroscopy of the star obtained at the Lick and Keck observatories. The XMM-Newton imaging spectroscopy establishes that RZ Psc is highly X-ray-luminous, while the optical spectroscopy confirms that the star is G-type and has low surface gravity. The nearly saturated stellar activity and X-ray plasma properties of RZ Psc are indicative of pre-main sequence status, but are also consistent with those of rapidly rotating first-ascent giants. The optical spectroscopy yields evidence for radial velocity variability, hinting at the possibility that RZ Psc is a spectroscopic binary system. Further observations of RZ Psc and its field are necessary to break the age degeneracy and to confirm its close binary status. This research is supported in part by NASA Astrophysics Data Analysis program grant NNX16AG13G to RIT.

  4. -2,4-Dichlorobenzoyl phosphoric triamides: Synthesis, spectroscopic and X-ray crystallography studies

    Indian Academy of Sciences (India)

    Khodayar Gholivand; Nasrin Oroujzadeh; Zahra Shariatinia

    2010-07-01

    New phosphoric triamides 1-9 were synthesized by the reaction of -2,4-dichlorobenzoyl phosphoramidic dichloride with various cyclic aliphatic amines and the products were characterized by 1H, 13C, 31P NMR, IR spectroscopy and elemental analysis. Surprisingly, the 1H NMR spectrum of 2 indicated long range 6 (P, H) coupling constant = 1.3, 1.4 Hz and those of molecules 3, 4, 6-8 display longrange 4 (H, H) coupling constants (1.8-1.9 Hz) for the coupling of aromatic protons in 2,4-dichlorophenyl rings. 1H NMR spectra indicated 3 (PNCH) for enantiotopic and diastereotopic benzylic CH2 protons in compounds 7 and 8. The spectroscopic data of newly synthesized compounds were compared with those related -benzoyl derivatives. The structures of compounds 5, 8 and 10 (2,4-Cl2-C6H3C(O)NHP(O)[NCH2CH(CH3)2]2) have been determined by X-ray crystallography. The structures form centrosymmetric dimers through intermolecular strong -P=O…H-N-hydrogen bonds. The dimers connect to each other via rather strong and weak C-H…O plus weak C-H…Cl H-bonds to produce a 1-D network for 5 while 3-D polymeric chains for 8 and 10.

  5. Comprehensive spectroscopic studies on the interaction of biomolecules with surfactant detached multi-walled carbon nanotubes.

    Science.gov (United States)

    Sekar, Gajalakshmi; Mukherjee, Amitava; Chandrasekaran, Natarajan

    2015-04-01

    This paper investigates the interaction of ten diverse biomolecules with surfactant detached Multi-Walled Carbon Nanotubes (MWCNTs) using multiple spectroscopic methods. Declining fluorescence intensity of biomolecules in combination with the hyperchromic effect in UV-Visible spectra confirmed the existence of the ground state complex formation. Quenching mechanism remains static and non-fluorescent. 3D spectral data of biomolecules suggested the possibilities of disturbances to the aromatic microenvironment of tryptophan and tyrosine residues arising out of CNTs interaction. Amide band Shifts corresponding to the secondary structure of biomolecules were observed in the of FTIR and FT-Raman spectra. In addition, there exists an increased Raman intensity of tryptophan residues of biomolecules upon interaction with CNTs. Hence, the binding of the aromatic structures of CNTs with the aromatic amino acid residues, in a particular, tryptophan was evidenced. Far UV Circular spectra have showed the loss of alpha-helical contents in biomolecules upon interaction with CNTs. Near UV CD spectra confirmed the alterations in the tryptophan positions of the peptide backbone. Hence, our results have demonstrated that the interaction of biomolecules with OH-MWCNTs would involve binding cum structural changes and alteration to their aromatic micro-environment.

  6. Spectroscopic Study of the Envelope of the Hybrid Nova V458 Vul and Surrounding Nebula

    CERN Document Server

    Tarasova, T N

    2015-01-01

    Spectroscopic observations of the hybrid V458 Vul obtained between days 9 and 778 after the brightness maximum are analyzed. Short-period, daily profile variations of forbidden [FeVII] iron lines were detected in the nebular phase, as well as a long-period (about 60-day) cyclic variation that was correlated with the photometric and X-ray cycles. The abundances of helium, neon, and iron in the nova's envelope have been estimated. The helium, neon, and iron abundances exceed the solar values by factors of 4.4, 4.8, and 3.7. The envelope mass is 1.4$\\times$ 10$^{-5}$M$_{\\odot}$. The electron temperatures and number densities have been calculated for the Northwestern and Southeastern knots of the planetary nebula. The temperature derived for the Northwestern knot is Te = 10 000 K and the electron number density, n$_{e}$ = 600 cm $^{-3}$ for the Southeastern knot, Te = 13 000 K and n$_{e}$ = 750 cm$^{-3}$.

  7. Laboratory spectroscopic study and astronomical detection of vibrationally excited n-propyl cyanide

    CERN Document Server

    Müller, Holger S P; Wehres, Nadine; Belloche, Arnaud; Wilkins, Olivia H; Liu, Delong; Vicente, Rémi; Garrod, Robin T; Menten, Karl M; Lewen, Frank; Schlemmer, Stephan

    2016-01-01

    We performed a spectral line survey called Exploring Molecular Complexity with ALMA (EMoCA) toward Sagittarius~B2(N) between 84.1 and 114.4 GHz with the Atacama Large Millimeter/submillimeter Array (ALMA) in its Cycles 0 and 1. We determined line intensities of n-propyl cyanide in the ground vibrational states of its gauche and anti conformers toward the hot molecular core Sagittarius B2(N2) which suggest that we should also be able to detect transitions pertaining to excited vibrational states. We wanted to determine spectroscopic parameters of low-lying vibrational states of both conformers of n-propyl cyanide to search for them in our ALMA data. We recorded laboratory rotational spectra of n-propyl cyanide in two spectral windows between 36 and 127 GHz. We searched for emission lines produced by these states in the ALMA spectrum of Sagittarius B2(N2). We modeled their emission and the emission of the ground vibrational states assuming local thermodynamic equilibrium (LTE). We have made extensive assignment...

  8. Infrared Spectroscopic Study of a Selection of AGB and Post-AGB Stars

    CERN Document Server

    Raman, V Venkata

    2008-01-01

    We present here near-infrared spectroscopy in the H and K bands of a selection of nearly 80 stars that belong to various AGB types, namely S type, M type and SR type. This sample also includes 16 Post-AGB (PAGB) stars. From these spectra, we seek correlations between the equivalent widths of some important spectral signatures and the infrared colors that are indicative of mass loss. Repeated spectroscopic observations were made on some PAGB stars to look for spectral variations. We also analyse archival SPITZER mid-infrared spectra on a few PAGB stars to identify spectral features due to PAH molecules providing confirmation of the advanced stage of their evolution. Further, we model the SEDs of the stars (compiled from archival data) and compare circumstellar dust parameters and mass loss rates in different types. Our near-infrared spectra show that in the case of M and S type stars, the equivalent widths of the CO(3-0) band are moderately correlated with infrared colors, suggesting a possible relationship wi...

  9. Study of Raman spectroscopic analysis method for sodium compounds at high temperature

    Energy Technology Data Exchange (ETDEWEB)

    Ueno, Fumiyoshi; Ohtori, Norikazu [Japan Nuclear Cycle Development Inst., Oarai, Ibaraki (Japan). Oarai Engineering Center

    2002-09-01

    High-temperature sodium on exposure to air produces a corrosive melt including Na{sub 2}O, Na{sub 2}O{sub 2} and NaOH after reaction with oxygen and moisture. If the melt contacts steel, several sodium-iron complex oxides will be produced by the corrosion reaction. To contribute to elucidation of the corrosion mechanism, the Raman spectroscopic technique for analysis of strongly corrosive sodium compounds was developed and the behavior of corrosive chemical species in the compounds was investigated. Several Raman spectra of a series of typical sodium compounds such as Na{sub 2}O{sub 2} were measured in the range from room temperature to 1,073K. Subsequently, a simulated corrosive mixture of molten sodium hydroxide with peroxide was investigated, and peroxide ion was detected up to 823K. Thus, peroxide ion can be a corrosive chemical species in the melt at high temperature. Moreover, Raman spectra obtained for several sodium-iron complex oxides, e.g. Na{sub 4}FeO{sub 3}, indicate that each oxide can be identified up to 573K. (author)

  10. Dielectric function of the ferromagnetic semiconductor CdMnCrTe studied by using spectroscopic ellipsometry

    Energy Technology Data Exchange (ETDEWEB)

    Hwang, Younghun; Um, Youngho [University of Ulsan, Ulsan (Korea, Republic of)

    2014-11-15

    We describe the pseudo-dielectric function of Cd{sub 1-x-y}Mn{sub x}Cr{sub y}Te ferromagnetic semiconductor alloys by using spectroscopic ellipsometry in the 1.0 ∼ 6.0 eV spectral range at room temperature. The ellipsometry data include structures that can be attributed to the effects of Cr concentration on the E{sub 0}, E{sub 1}, E{sub 1} + Δ{sub 1}, and E{sub 2} critical points. Critical-point (CP) parameters were obtained by fitting standard critical point (SCP) model line shapes to the numerically-calculated second- energy derivatives of ε(ω) = ε{sub 1}(ω) + iε{sub 2}(ω). The E{sub 0}, E{sub 1}, E{sub 1} + Δ{sub 1}, and E{sub 2} energies decreased with Cr content y; this phenomenon is related to the hybridization of the valence and the conduction bands in CdTe with the 3d states of Mn and Cr.

  11. Spectroscopic and functional characterization of Lampyris turkestanicus Iuciferase: a comparative study

    Institute of Scientific and Technical Information of China (English)

    Mojtaba Mortazavi; Saman Hosseinkhani; Khosro Khajeh; Bijan Ranjbar; A.Rahman Emamzadeh

    2008-01-01

    Functional expression and spectroscopic analysis of luciferases from Lampyris turkestanicus and Photinus pyralis were carried out. cDNA encoding L. turkestanicus luciferase was isolated by reverse transcription-polymerase chain reaction, cloned, and functionally expressed in Escherichia coil. The luciferases were purified to homogeneity using Ni-nitrilotriacetic acid Sepharose, and kinetic properties of luciferase from L. turkestanicus were compared with that from P.pyralis. Amino acid differences in its primary structures in relation to P.pyralis luciferase brought about changes in the kinetic properties of the enzyme as evidenced by substantial lowering of Km for ATP, increased light decay time, and decreased thermostability. Luciferase from L.turkestanicus was used to carry out Michaelis-Menten kinetics with a Km of 95.5 μM for A TP and 20 μM for inciferin.Maximum activity was recorded at pH 8.5, so it might be a suitable reporter for microbial screening at alkaline pH.Tryptophan fluorescence for P.pyralis luciferase was higher than L. turkestanicus luciferase. Substitution of some residues in L. turkestanicus hiciferase appears to change the kinetic properties by inducing a substantial tertiary structural change, without a large effect on secondary structural elements, as revealed by intrinsic and extrinsic fluorescence, Fourier transform infrared spectroscopy, and near-ultraviolet circular dichroism spectra.

  12. Spectroscopic Study and Astronomical Detection of Vibrationally Excited n-PROPYL Cyanide

    Science.gov (United States)

    Müller, Holger S. P.; Wehres, Nadine; Wilkins, Olivia H.; Lewen, Frank; Schlemmer, Stephan; Walters, Adam; Vicente, Rémi; Liu, Delong; Garrod, Robin T.; Belloche, Arnaud; Menten, Karl M.

    2016-06-01

    We have obtained ALMA data of Sagittarius (Sgr for short) B2(N) between 84.0 and 114.4 GHz in its Early Science Cycles 0 and 1. We have focused our analyses on the northern, secondary hot molecular core Sgr B2(N2) because of the smaller line widths. The survey led to the first detection of a branched alkyl compound, iso-propyl cyanide, i-C_3H_7CN, in space besides the ˜2.5 times more abundant straight chain isomer n-propyl cyanide, a molecule which we had detected in our IRAM 30 m survey. We suspected to be able to detect n-propyl cyanide in vibrationally excited states in our ALMA data. We have recorded laboratory rotational spectra of this molecule in three large frequency regions and identified several excited vibrational states. The analyses of these spectra have focused on the 36 to 70 GHz and 89 to 127 GHz regions and on the four lowest excited vibrational states of both the lower lying gauche- and the slightly higher lying anti-conformer for which rotational constants had been published. We will present results of our laboratory spectroscopic investigations and will report on the detection of these states toward Sgr B2(N2). A. Belloche et al., Science 345 (2014) 1584. A. Belloche et al., A&A 499 (2009) 215. E. Hirota, J. Chem. Phys. 37 (1962) 2918.

  13. Spectroscopic study and astronomical detection of doubly 13C-substituted ethyl cyanide

    CERN Document Server

    Margulès, L; Müller, H S P; Motiyenko, R A; Guillemin, J -C; Garrod, R T; Menten, K M

    2016-01-01

    We have performed a spectral line survey called EMoCA toward Sagittarius B2(N) between 84 and 114 GHz with ALMA. Line intensities of the main isotopic species of ethyl cyanide and its singly 13C-substituted isotopomers observed toward the hot molecular core Sgr B2(N2) suggest that the doubly 13C-substituted isotopomers should be detectable also. We want to determine the spectroscopic parameters of all three doubly 13C-substituted isotopologues of ethyl cyanide to search for them in our ALMA data. We investigated the laboratory rotational spectra of the three species between 150 and 990 GHz. We searched for emission lines produced by these species in the ALMA spectrum of Sgr B2(N2). We modeled their emission as well as the emission of the 12C and singly 13C-substituted isotopologues assuming local thermodynamic equilibrium. We identified more than 5000 rotational transitions, pertaining to more than 3500 different transition frequencies, in the laboratory for each of the three isotopomers. The quantum numbers ...

  14. Sol-gel preparation and spectroscopic study of the pyrophanite MnTiO3 nanoparticles

    Institute of Scientific and Technical Information of China (English)

    ZHOU; Guowei; KANG; Youngsoo; LI; Tianduo; XU; Guiying

    2005-01-01

    The nanosized xerogel of titanium dioxide (TiO2) and manganese oxides (MnO2, Mn2O3, Mn3O4) was prepared by the sol-gel method using manganese chloride (MnCl2·4H2O) and titanium isopropoxide (Ti(O-iPr)4) as precursors in cetyltrimethylammonium bromide (CTAB)/ ethanol/H2O/HCl micelle solutions, following the calcinations of the produced powders at difference temperatures. The nanostructure and phase composition of these nanoparticles were characterized with X-ray powder diffraction (XRD), transmission electron microscopy (TEM), energy dispersive X-ray spectroscopy (EDX) and X-ray photoelectron spectroscopy (XPS). The spectroscopic characterizations of these nanoparticles were also done with UV-Vis spectroscopy and laser Raman spectroscopy (LRS). XRD patterns show that the pyrophanite MnTiO3 phase was formed at the calcinations temperature of 900℃. The TEM images show that the nanoparticles are almost spherical or slight ellipose and the sizes are 50 nm on average. The UV-Vis spectra show that the nanosized MnTiO3 have significant absorption bands in the visible region. There are new absorption peaks of MnTiO3 nanoparticles in LRS compared with the pure TiO2 powder.

  15. Spectroscopic bulge-disc decomposition: a new method to study the evolution of lenticular galaxies

    CERN Document Server

    Johnston, E J; Merrifield, M R; Bedregal, A G

    2012-01-01

    A new method for spectroscopic bulge-disc decomposition is presented, in which the spatial light profile in a two-dimensional spectrum is decomposed wavelength-by-wavelength into bulge and disc components, allowing separate one-dimensional spectra for each component to be constructed. This method has been applied to observations of a sample of nine S0s in the Fornax Cluster in order to obtain clean high-quality spectra of their individual bulge and disc components. So far this decomposition has only been fully successful when applied to galaxies with clean light profiles, consequently limiting the number of galaxies that could be separated into bulge and disc components. Lick index stellar population analysis of the component spectra reveals that in those galaxies where the bulge and disc could be distinguished, the bulges have systematically higher metallicities and younger stellar populations than the discs. This correlation is consistent with a picture in which S0 formation comprises the shutting down of s...

  16. Spectroscopic and calorimetric studies of interaction of methimazole with human serum albumin

    Energy Technology Data Exchange (ETDEWEB)

    Afrin, Sadaf [Department of Chemistry, Aligarh Muslim University, Aligarh 202002, Uttar Pradesh (India); Riyazuddeen, E-mail: rz1@rediffmail.com [Department of Chemistry, Aligarh Muslim University, Aligarh 202002, Uttar Pradesh (India); Rabbani, Gulam; Khan, Rizwan Hasan [Interdisciplinary Biotechnology Unit, Aligarh Muslim University, Aligarh 202002, Uttar Pradesh (India)

    2014-07-01

    The interaction of the anti-thyroid drug, 2-mercapto 1-methylimidazole (methimazole) with human serum albumin (HSA) has been examined by fluorescence and isothermal titration calorimetry (ITC) techniques. Fluorescence results indicate that in case of HSA–drug complex the quenching of fluorescence intensity is at 340 nm. The methimazole has an ability to quench the intrinsic fluorescence of HSA tryptophan through a static quenching procedure. The binding constant has been determined using Stern–Volmer modified equation and energy transfer mechanisms of quenching are discussed. The ΔG°, ΔH°, and ΔS° values are also calculated by ITC measurements. The experimental spectroscopic and thermodynamic parameters have been used for understanding the binding mechanism of anti-thyroid drug with HSA. - Highlights: • The binding of methimazole to HSA quenches the intrinsic fluorescence of tryptophan. • The negative ΔG° value suggests the binding of methimazole with HSA is spontaneous. • The main contribution to ΔG° arises from the ΔS° rather than from ΔH°, so hydrophobic forces most likely play a major role in the binding of methimazole to HSA.

  17. Spectroscopic ellipsometry study of N+ ion-implanted ethylene-norbornene films

    Science.gov (United States)

    Šiljegović, M.; Kačarević-Popović, Z. M.; Stchakovsky, M.; Radosavljević, A. N.; Korica, S.; Novaković, M.; Popović, M.

    2014-05-01

    The optical properties of 150 keV N+ implanted ethylene-norbornene (TOPAS 6017S-04) copolymer were investigated using phase modulated spectroscopic ellipsometry (PMSE) and ultraviolet-visible (UV-Vis) spectroscopy in the ranges of 0.6-6.5 eV and of 1.5-6.2 eV, respectively. The single-effective-oscillator model was used to fit the calculated data to the experimental ellipsometric spectra. The results show that the oscillator and dispersion energies decrease with increasing ion fluence up to 1015 cm-2, and then these parameters increase with further fluence increasing. Analysis of the UV-Vis absorption spectra revealed the presence of indirect electronic transitions with the band gap energy in the range of 1.3 to 2.8 eV. It was found that both the band gap energy and the energy width of the distribution of localized band tail states decrease, while the values of Tauc coefficient increase with increasing the ion fluence. From the ellipsometric data we found that the real part of the dielectric function increased about 7% after irradiation with 1015 cm-2, and decreased about 10% in samples modified with 1016 cm-2.

  18. Photometric and spectroscopic study of the intermediate-age open cluster NGC 2355

    CERN Document Server

    Donati, P; Carretta, E; D'Orazi, V; Tosi, M; Cusano, F; Carini, R

    2015-01-01

    In this paper we analyse the evolutionary status and properties of the old open cluster NGC 2355, located in the Galactic anticentre direction, as a part of the long term programme BOCCE. NGC 2355 was observed with LBC@LBT using the Bessel $B$, $V$, and $I_c$ filters. The cluster parameters have been obtained using the synthetic colour-magnitude diagram (CMD) method, as done in other papers of this series. Additional spectroscopic observations with FIES@NOT of three giant stars were used to determine the chemical properties of the cluster. Our analysis shows that NGC 2355 has metallicity slightly less than solar, with [Fe/H]$=-0.06$ dex, age between 0.8 and 1 Gyr, reddening $E(B-V)$ in the range 0.14 and 0.19 mag, and distance modulus $(m-M)_0$ of about 11 mag. We also investigated the abundances of O, Na, Al, $\\alpha$, iron-peak, and neutron capture elements, showing that NGC 2355 falls within the abundance distribution of similar clusters (same age and metallicity). The Galactocentric distance of NGC~2355 p...

  19. The study of polymers in geometrically confined states by the thermal analysis, the spectroscopic study, and the morphological investigation

    Science.gov (United States)

    Lu, Xiaolin

    2005-07-01

    This thesis focuses on the study of the different geometrically confined states of polyacrylamide (PAL) in bulk film, single chain globules, and thin films. The thermal analysis, the spectroscopic study, and the morphological investigation were carried out. The main contribution of this thesis is that we have acquired a better understanding about the glass transition (T g) behavior of polymers. Although the glass transition is a well known phenomenon for liquids with strong covalently bonded structures, and is especially noteworthy for amorphous polymers, understanding the glass transition still remains one of the most intriguing puzzles in condensed matter physics at present. The solution of the glass transition puzzle will ultimately influence different fields in polymer science, particularly biophysics and biochemistry. Our approach to this complicated assignment, the glass transition phenomenon, is to examine the glass transition behavior of polymer chains in 3 dimensional confinement for single molecular single chain globules, 1 dimensional confinement for polymer thin films, and 0 dimensional confinement for bulk state polymer. We found that the glass transition temperature of a polymer depends on several factors, such as the inter-chain interlock entanglement, the inter-chain molecular interactions, the intra-chain cohesional entanglement, and the local chain orientation and conformational entropy. These factors have been systematically investigated by carefully preparing the polymer samples in different confined states. The main conclusion is that, although the glass transition is a non-equilibrium dynamic property, the true glass transition can be reached when polymer chains are free of the inter-chain entanglement. A better example is illustrated, in this thesis, of the glass transition behavior for the well-annealed single chain globules. PAL single chain globules are prepared by spray drying from the dilute solution. The size and morphology of the

  20. Morphological and structural studies of early mineral formation in enamel of rat incisors by electron spectroscopic imaging (ESI) and electron spectroscopic diffraction (ESD).

    Science.gov (United States)

    Plate, U; Höhling, H J

    1994-07-01

    Morphological and structural analysis of the earliest stage of crystal formation in enamel of rat incisors, by use of energy filtering transmission electron microscopy (EFTEM), has shown needlelike crystallites with a dotlike substructure. We conclude that these dots (nanometer-sized particles) have developed at nucleating, active sites along the non-collagenous matrix proteins in enamel. Calcium and phosphate groups are bound at such "active sites" and develop to nuclei, which grow to these stable dots (nanometer-sized particles). The dots coalesce rapidly in longitudinal direction, along the matrix proteins, with neighbouring dots to form parallel arranged "needlelike" crystallites. These needles grow and coalesce in lateral directions to ribbon-platelike crystallites. In enamel most of the organic substance becomes decomposed and transported to the ameloblasts. Consequently, the ribbon-platelike crystallites can coalesce to form much thicker (hydroxy)-apatite crystals than in dentine. Already in the earliest stage of crystal formation the mineral chains of dots (nanometer-sized particles) and the needlelike crystallites show a parallel orientation in the direction of the c-axis of hydroxyapatite. This is supported by the texture of the 002 reflections in the corresponding electron spectroscopic diffraction patterns (ESD), which appear as the first Bragg reflections.

  1. Spectroscopic, single crystal X-ray, Hirshfeld, in vitro and in silico biological evaluation of a new series of potent thiazole nucleus integrated with pyrazoline scaffolds

    Science.gov (United States)

    Salian, Vinutha V.; Narayana, Badiadka; Sarojini, Balladka K.; Kumar, Madan S.; Nagananda, Govinahalli S.; Byrappa, Kullaiah; Kudva, Avinash K.

    2017-03-01

    In the present study, the spectroscopic characterization of a new series of substituted thiazole linked pyrazoline scaffolds 4a-l was performed. The formation of 4a-l from the intermediate 3-(4-chlorophenyl)-5-[4-(propan-2-yl)phenyl]-4,5-dihydro-1H-pyrazole-1-carbothioamide 2 and substituted 2-bromo-1-phenylethanone 3a-l was evidenced through the changes in FTIR, 1H NMR, 13C NMR, LCMS data. The X-ray diffraction studies revealed that compound 2 and 4g crystallized in monoclinic crystal system with P21/n space group. Compound 4j crystallized in triclinic system, P1¯ space group with Z = 4. The percentage of intermolecular contacts and distribution of electrostatic potential of molecular crystal structures was resolved by Hirshfeld surface analysis with 2D finger plots and electrostatic potential map. The newly synthesized derivatives were screened for their in vitro antioxidant and antimicrobial activity. The single crystal studies revealed that, for compounds 2, 4g and 4j the isopropyl phenyl ring is positioned at near right angle with the other rings. Due to the lack of planarity of bulkier group substituted to phenyl ring (ring B), all the synthesized molecules showed weak to moderate radical scavenging capacity owing to the destabilization of the radical formed during oxidation. Also, on performing molecular docking studies to explore the interactions of ligand with the target pyrimidine nucleoside hydrolase YbeK with bound ribose complex (PNH, PDB ID-3GHW), disclosed that active compounds emerged for in vitro studies also bound to PNH more efficiently. The compounds with polar group substitution interacted through hydrogen bonding while other molecules with non-covalent interactions.

  2. Synthesis, spectroscopic characterization, crystallographic studies and antibacterial assays of new copper(II) complexes with sulfathiazole and nimesulide

    Science.gov (United States)

    Nunes, Julia Helena Bormio; de Paiva, Raphael Enoque Ferraz; Cuin, Alexandre; da Costa Ferreira, Ana Maria; Lustri, Wilton Rogério; Corbi, Pedro Paulo

    2016-05-01

    New ternary copper(II) complexes of sulfathiazole (SFT, C9H8N3O2S2) or nimesulide (NMS, C13H11N2O5S) and 2,2‧-bipyridine (bipy) were synthesized, and characterized by chemical and spectroscopic techniques. Elemental analyses indicated a 2:1:1 sulfonamide/copper/bipy composition for both complexes. Mass spectrometric measurements permitted identifying the molecular ions [Cu(SFT)2(bipy)+H]+ and [Cu(NMS)2(bipy)+H]+ at m/z 728 and 835, respectively, confirming the proposed compositions. Crystal structure of the [Cu(SFT)2(bipy)] complex was solved by powder X-ray diffraction analysis (PXRD), attesting that the Cu(II) ion is hexacoordinated in a distorted octahedral geometry. Each SFT molecule coordinates to the metal ion by the nitrogen atoms of the SO2-N group and of the heterocyclic ring. The coordination sphere is completed by a bipyridine. Electronic paramagnetic resonance (EPR) studies were carried out for the [Cu(NMS)2(bipy)] complex, indicating a tetragonal environment around the metal ion. It was suggested that NMS coordinates to Cu(II) by the nitrogen and oxygen atoms of the SO2-N group, which was confirmed by infrared spectroscopic studies. Biological studies showed the antibacterial activity of both Cu-SFT and Cu-NMS complexes, with the minimum inhibitory concentration (MIC) values ranging from 0.10 to 0.84 mmol L-1 against Gram-negative bacteria for [Cu(SFT)2(bipy)], and from 1.50 to 3.00 mmol L-1 against Gram-positive and -negative bacteria for [Cu(NMS)2(bipy)].

  3. The Vegetation Red Edge Spectroscopic Feature as a Surface Biomarker

    CERN Document Server

    Seager, S

    2002-01-01

    The search for Earth-like extrasolar planets is in part motivated by the potential detection of spectroscopic biomarkers. Spectroscopic biomarkers are spectral features that are either consistent with life, indicative of habitability, or provide clues to a planet's habitability. Most attention so far has been given to atmospheric biomarkers, gases such as O2, O3, H2O, CO, and CH4. Here we discuss surface biomarkers. Surface biomarkers that have large, distinct, abrupt changes in their spectra may be detectable in an extrasolar planet's spectrum at wavelengths that penetrate to the planetary surface. Earth has such a surface biomarker: the vegetation "red edge" spectroscopic feature. Recent interest in Earth's surface biomarker has motivated Earthshine observations of the spatially unresolved Earth and two recent studies may have detected the vegetation red edge feature in Earth's hemispherically integrated spectrum. A photometric time series in different colors should help in detecting unusual surface feature...

  4. Spectroscopic studies on the interaction mechanisms of safranin T with herring sperm DNA using acridine orange as a fluorescence probe.

    Science.gov (United States)

    Long, Jun; Wang, Xing-ming; Xu, Dong-ling; Ding, Li-sheng

    2014-03-01

    Under the condition of physiological pH environment (pH = 7.40), the interactions of safranin T (ST) with herring sperm DNA were studied by means of spectral methods using acridine orange (AO) as a fluorescence probe. The spectroscopic characteristics of DNA-AO in the case of ST (along with the increase of concentration) were observed in an aqueous medium. The binding constants for ST stranded DNA and competitive bindings of ST interacting with DNA-AO systems were examined by fluorescence spectra, and the binding mechanism of ST with DNA was researched via viscosity measurements. All the testimony manifested that bonding modes between ST and DNA were evidenced to be intercalative binding and electrostatic binding, and the combining constant of ST with DNA was obtained. The binding of ST to DNA was driven by entropy and enthalpy through the calculated thermodynamic parameters (Δr Hm (Ө), Δr Sm and Δr Gm (Ө)).

  5. Structure, spectra and antioxidant action of ascorbic acid studied by density functional theory, Raman spectroscopic and nuclear magnetic resonance techniques.

    Science.gov (United States)

    Singh, Gurpreet; Mohanty, B P; Saini, G S S

    2016-02-15

    Structure, vibrational and nuclear magnetic resonance spectra, and antioxidant action of ascorbic acid towards hydroxyl radicals have been studied computationally and in vitro by ultraviolet-visible, nuclear magnetic resonance and vibrational spectroscopic techniques. Time dependant density functional theory calculations have been employed to specify various electronic transitions in ultraviolet-visible spectra. Observed chemical shifts and vibrational bands in nuclear magnetic resonance and vibrational spectra, respectively have been assigned with the help of calculations. Changes in the structure of ascorbic acid in aqueous phase have been examined computationally and experimentally by recording Raman spectra in aqueous medium. Theoretical calculations of the interaction between ascorbic acid molecule and hydroxyl radical predicted the formation of dehydroascorbic acid as first product, which has been confirmed by comparing its simulated spectra with the corresponding spectra of ascorbic acid in presence of hydrogen peroxide. Copyright © 2015 Elsevier B.V. All rights reserved.

  6. Ab initio molecular orbital and infrared spectroscopic study of the conformation of secondary amides: derivatives of formanilide, acetanilide and benzylamides

    Science.gov (United States)

    Ilieva, S.; Hadjieva, B.; Galabov, B.

    1999-09-01

    Ab initio molecular orbital calculations at HF/4-31G level and infrared spectroscopic data for the frequencies are applied to analyse the grouping in a series model aromatic secondary amides: formanilide; acetanilide; o-methylacetanilide; 2,6-dimethylformanilide, 2,6-dimethylacetanilide; N-benzylacetamide and N-benzylformamide. The theoretical and experimental data obtained show that the conformational state of the molecules studied is determined by the fine balance of several intramolecular factors: resonance effect between the amide group and the aromatic ring, steric interaction between various substituents around the -NH-CO- grouping in the aromatic ring, conjugation between the carbonyl bond and the nitrogen lone pair as well as direct field influences inside the amide group.

  7. Vibrational spectroscopic and quantum theoretical study of host-guest interactions in clathrates: I. Hofmann type clathrates

    Directory of Open Access Journals (Sweden)

    VLADIMIR M. PETRUSEVSKI

    2000-06-01

    Full Text Available Hofmann type clatharates are host-guest compounds with the general formula M(NH32M'(CN4·2G, in which M(NH32M'(CN4 is the host lattice and G is benzene, the guest molecule. In previous studies, host-guest interactions have been investigated by analyzing the RT and LNT vibrational (infrared, far infrared and Raman spectra of these clathrates. All the observed changes in the vibrational spectra of these clathrates are referred to a host-guest interaction originating from weak hydrogen bonding between the ammonia hydrogen atoms from the host lattice and the p electron cloud of the guest (benzene molecules. In order to obtain an insight into the relative importance of the local crystalline field vs. the anharmonicity effects on the spectroscopic properties of the guest species upon enclathration, as well as to explain the observed band shifts and splittings, several quantum theoretical approaches are proposed.

  8. Systematic comparison of photoionised plasma codes with application to spectroscopic studies of AGN in X-rays

    CERN Document Server

    Mehdipour, M; Kallman, T

    2016-01-01

    Atomic data and plasma models play a crucial role in diagnosis and interpretation of astrophysical spectra, thus influencing our understanding of the universe. In this investigation we present a systematic comparison of the leading photoionisation codes to determine how much their intrinsic differences impact X-ray spectroscopic studies of hot plasmas in photoionisation equilibrium. We carry out our computations using the Cloudy, SPEX and XSTAR photoionisation codes, and compare their derived thermal and ionisation states for various ionising spectral energy distributions. We examine the resulting absorption-line spectra from these codes for the case of ionised outflows in active galactic nuclei. By comparing the ionic abundances as a function of ionisation parameter $\\xi$, we find that on average there is about 30% deviation between the codes in $\\xi$ where ionic abundances peak. For H-like to B-like sequence ions alone, this deviation in $\\xi$ is smaller at about 10% on average. The comparison of the absorp...

  9. Mono and binuclear ruthenium(II) complexes containing 5-chlorothiophene-2-carboxylic acid ligands: Spectroscopic analysis and computational studies

    Science.gov (United States)

    Swarnalatha, Kalaiyar; Kamalesu, Subramaniam; Subramanian, Ramasamy

    2016-11-01

    New Ruthenium complexes I, II and III were synthesized using 5-chlorothiophene-2-carboxylic acid (5TPC), as ligand and the complexes were characterized by elemental analysis, FT-IR, 1H, 13C NMR, and mass spectroscopic techniques. Photophysical and electrochemical studies were carried out and the structures of the synthesized complex were optimized using density functional theory (DFT). The molecular geometry, the highest occupied molecular orbital (HOMO), the lowest unoccupied molecular orbital (LUMO) energies and Mulliken atomic charges of the molecules are determined at the B3LYP method and standard 6-311++G (d,p) basis set starting from optimized geometry. They possess excellent stabilities and their thermal decomposition temperatures are 185 °C, 180 °C and 200 °C respectively, indicating that the metal complexes are suitable for the fabrication processes of optoelectronic devices.

  10. Structure, spectra and antioxidant action of ascorbic acid studied by density functional theory, Raman spectroscopic and nuclear magnetic resonance techniques

    Science.gov (United States)

    Singh, Gurpreet; Mohanty, B. P.; Saini, G. S. S.

    2016-02-01

    Structure, vibrational and nuclear magnetic resonance spectra, and antioxidant action of ascorbic acid towards hydroxyl radicals have been studied computationally and in vitro by ultraviolet-visible, nuclear magnetic resonance and vibrational spectroscopic techniques. Time dependant density functional theory calculations have been employed to specify various electronic transitions in ultraviolet-visible spectra. Observed chemical shifts and vibrational bands in nuclear magnetic resonance and vibrational spectra, respectively have been assigned with the help of calculations. Changes in the structure of ascorbic acid in aqueous phase have been examined computationally and experimentally by recording Raman spectra in aqueous medium. Theoretical calculations of the interaction between ascorbic acid molecule and hydroxyl radical predicted the formation of dehydroascorbic acid as first product, which has been confirmed by comparing its simulated spectra with the corresponding spectra of ascorbic acid in presence of hydrogen peroxide.

  11. Study of spatial homogeneity and nitridation of an Al nanopattern template with spectroscopic photoemission and low energy electron microscopy

    Science.gov (United States)

    Qi, B.; Ólafsson, S.; Zakharov, A. A.; Göthelid, M.; Agnarsson, B.; Gislason, H. P.

    2013-01-01

    We report a study on the spatial homogeneity and nitridation of a nanopattern template using a spectroscopic photoemission and low energy electron microscopy. The template was composed of Al nanodots which were patterned into a SiO2/Si(1 1 1) surface using e-beam lithography and reactive ion etching. The template exhibited a global inhomogeneity in terms of the local topography, Al composition and structure of the individual nanopatterns. After nitridation, the individual nanopatterns were diminished, more corrugated and faceted. The nitridated nanopatterns were structurally ordered but differently orientated. The nitridation effectively removed the fluorine contaminants by decomposition of the fluorocarbon sidewalls, resulting in the AlN nanopatterns and partially nitridated Si substrate surface outside the nanopattern domains.

  12. The spectroscopic studies of glasses in the BPO 4(GaPO 4)-SiO 2 system

    Science.gov (United States)

    Adamczyk, A.

    2002-09-01

    FTIR spectroscopic structural studies of gel-derived glasses in BPO 4-SiO 2 and BPO 4(GaPO 4)-SiO 2 systems are presented. 10B isotope substitution, spectra subtraction procedure and B 3+→Ga 3+ substitution were applied to distinguish the bands, originating from B-O, P-O and Si-O bond vibrations. The spectra of borophosphosilicate glasses containing 10B isotope have also been presented. Changes in the band positions helped to assign bands due to the different B-O bonds vibrations. The spectra subtraction procedure, due to the lowering of intensity of bands assigned to Si-O bonds vibrations, enabled to observe bands at 966 and 1225 cm -1, due to broken Si-O - bridges and (PO 2) - terminal groups, respectively.

  13. Spectroscopic studies on 9H-carbazole-9-(4-phenyl) boronic acid pinacol ester by DFT method

    Science.gov (United States)

    Sas, E. B.; Kurt, M.; Can, M.; Horzum, N.; Atac, A.

    2016-08-01

    9H-Carbazole-9-(4-phenyl) boronic acid pinacol ester (9-CPBAPE) molecule was investigated by FT-IR, Raman, UV-vis, 1H and 13C NMR spectra. FT-IR, FT-Raman and dispersive Raman spectra were recorded in the solid phase. 1H, 13C NMR and UV-vis spectra were recorded in dimethyl sulfoxide (DMSO) solution. The results of theoretical calculations for the spectra of the title molecule were compared with the experimental spectra. The highest occupied molecular orbital (HOMO) the lowest unoccupied molecular orbital (LUMO) and molecular electrostatic potential (MEP) analyses were performed. The theoretical calculations for the molecular structure and spectroscopic studies were performed with DFT (B3LYP) and 6-311G (d,p) basis set calculations using the Gaussian 09 program. The total (TDOS), partial (PDOS) density of state and overlap population density of state (OPDOS) diagrams analyses were performed using GaussSum 2.2 program.

  14. Alkali metal salts of rutin - Synthesis, spectroscopic (FT-IR, FT-Raman, UV-VIS), antioxidant and antimicrobial studies.

    Science.gov (United States)

    Samsonowicz, M; Kamińska, I; Kalinowska, M; Lewandowski, W

    2015-12-05

    In this work several metal salts of rutin with lithium, sodium, potassium, rubidium and cesium were synthesized. Their molecular structures were discussed on the basis of spectroscopic (FT-IR, FT-Raman, UV-VIS) studies. Optimized geometrical structure of rutin was calculated by B3LYP/6-311++G(∗∗) method and sodium salt of rutin were calculated by B3LYP/LanL2DZ method. Metal chelation change the biological properties of ligand therefore the antioxidant (FRAP and DPPH) and antimicrobial activities (toward Escherichia coli, Staphylococcus aureus, Enterococcus faecium, Proteus vulgaris, Pseudomonas aeruginosa, Klebsiella pneumonia, Candida albicans and Saccharomyces cerevisiae) of alkali metal salts were evaluated and compared with the biological properties of rutin.

  15. A Structural and Spectroscopic Study of the First Uranyl Selenocyanate, [Et4N]3[UO2(NCSe5

    Directory of Open Access Journals (Sweden)

    Stefano Nuzzo

    2016-02-01

    Full Text Available The first example of a uranyl selenocyanate compound is reported. The compound [Et4N]3[UO2(NCSe5] has been synthesized and fully characterized by vibrational and multinuclear (1H, 13C{1H} and 77Se{1H} NMR spectroscopy. The photophysical properties have also been recorded and trends in a series of uranyl pseudohalides discussed. Spectroscopic evidence shows that the U–NCSe bonding is principally ionic. An electrochemical study revealed that the reduced uranyl(V species is unstable to disproportionation and a ligand based oxidation is also observed. The structure of [Et4N]4[UO2(NCSe5][NCSe] is also presented and Se···H–C hydrogen bonding and Se···Se chalcogen–chalcogen interactions are seen.

  16. Vibrational Spectroscopic Study on Ion Solvation and Ion Association of Lithium Tetrafluoroborate in 4-Ethoxymethyl-ethylene Carbonate

    Institute of Scientific and Technical Information of China (English)

    QIAO Hong-Wei; LUAN He-Lin; ZHOU Zhi-Ming; FANG Xiang-Peng; YAO Wen; WANG Xin; LI Ji-Mei

    2008-01-01

    Solvation and association interactions in solutions of lithium tetrafluoroborate/4-ethoxymethyl-ethylene carbonate (EEC) have been studied as a function of concentration of lithium tetrafluoroborate by infrared and Raman spectroscopy. Strong interactions between Li+ and solvent molecules or BF4- anions were observed. Splitting of the ring symmetric angle deformation band, the carbonyl stretching band and the skeletal ring vibrational band suggests that the interaction between Li+ ions and EEC molecules take place via the oxygen atom on the carbonyl group. The apparent solvation numbers of Li+, varying from 4.32 to 1.26 with increasing the solution concentrations,were deduced. Band-fitting to the B-F stretching band of BF4- anion permits detailed assess of ion pairing. The spectroscopically free BF4- anion, contact ion pair and contact ion dimmers coexist in concentrated solutions.

  17. In situ spectroscopic applications to the study of rechargeable lithium batteries. Final report

    Energy Technology Data Exchange (ETDEWEB)

    Barbour, R.; Kim, Sunghyun; Tryk, D.; Scherson, D.A. [Case Western Reserve Univ., Cleveland, OH (United States). Dept of Chemistry

    1993-08-01

    In situ attenuated total reflection Fourier transform infrared spectroscopy (ATR/FTIR) has been employed to examine the reactivity of lithium toward polyethylene oxide (PEO) at ca. 60{degree}C. Uncertainties regarding the cleanliness of the Li surfaces were, minimized by electrodepositing a film of metallic Li directly onto a thin layer of gold (ca. 60 {Angstrom}) vapor deposited on a Ge ATR optical element during the spectroscopic measurements. The ATR/FTIR features observed upon stripping the Li layer were consistent with the formation of alkoxide-type moieties resulting from the Li-induced cleavage of the ether-type functionalities. Electronic and structural aspects of the electrochemical insertion of lithium from non-aqueous electroyltes into FeS{sub 2} have been investigated using in situ Fe K-edge X-ray absorption fine structure (XAFS). The results obtained indicate that the incorporation of Li{sup +} in the pyrite lattice brings about a marked decrease in the amplitude of the extended XAFS (EXAFS) oscillations, particularly for shells associated with distant atoms and a rounding of the, X-ray absorption near edge structure (XANES) region. An analysis of the EXAFS spectra yielded a value for the FeS distance of 2.29 {plus_minus} 0.02 {Angstrom}. On this basis and additional in situ room temperature {sup 57}Fe Mossbauer effect spectroscopy data for the same system it has been proposed that the electrically formed material involves a highly disordered (possibly amorphous) form of Fe{sub l-x}S (with Li+ counterbalancing the charge).

  18. Spectroscopic study on the interaction of Bacillus subtilis {alpha}-amylase with cetyltrimethylammonium bromide

    Energy Technology Data Exchange (ETDEWEB)

    Omidyan, R., E-mail: r.omidyan@sci.ui.ac.i [Department of Chemistry, University of Isfahan, Isfahan 81746-73441 (Iran, Islamic Republic of); Department of Chemistry, Institute for Advanced Studies in Basic Sciences (IASBS), Zanjan 45137-66731 (Iran, Islamic Republic of); Kazemi, S.H. [Department of Chemistry, Institute for Advanced Studies in Basic Sciences (IASBS), Zanjan 45137-66731 (Iran, Islamic Republic of); Bordbar, A.K. [Department of Chemistry, University of Isfahan, Isfahan 81746-73441 (Iran, Islamic Republic of); Zaynalpour, S. [Department of Chemistry, Institute for Advanced Studies in Basic Sciences (IASBS), Zanjan 45137-66731 (Iran, Islamic Republic of)

    2011-06-15

    The interaction between {alpha}-amylase from Bacillus subtilis and cetyltrimethylammonium bromide (CTAB) has been investigated at various temperature conditions using fluorescence and circular dichroism (CD) spectroscopic methods. Fluorescence data revealed that the fluorescence quenching of {alpha}-amylase by CTAB is the result of complex formation between CTAB and {alpha}-amylase. The thermodynamic analysis on the binding interaction data shows that the interactions are strongly exothermic ({Delta}H{sup o}=-17.92 kJ mol{sup -1}) accompanied with increase in entropy ({Delta}S{sup o} between 109 to 135 J mol{sup -1} K{sup -1}). Thus the binding of CTAB to {alpha}-amylase is both enthalpic and entropic driven, which represent the predominate role of both electrostatic and hydrophobic interactions in complex formation process. The values of 2.17x10{sup -3} M{sup -1} and 1.30 have been obtained from associative binding constant (K{sub a}) and stoichiometry of binding number (n), from analysis of fluorescence data, respectively. Circular dichroism spectra showed the substantial conformational changes in secondary structure of {alpha}-amylase due to binding of CTAB, which represents the complete destruction of both secondary and tertiary structure of {alpha}-amylase by CTAB. - Research highlights: {yields} The Fluorescence quenching effect of {alpha}-amylase by CTAB is a consequence of formation {alpha}-amylase-CTAB complex. {yields} The {alpha}-helical analyzing from the CD spectra in the various concentration of CTAB shows strongly deformation of {alpha}-amylase. {yields} Thermodynamic analysis of quenching verify that the interactions are both enthalpy and entropic driven.

  19. Spectroscopic, DFT, and XRD Studies of Hydrogen Bonds in N-Unsubstituted 2-Aminobenzamides

    Directory of Open Access Journals (Sweden)

    Malose Jack Mphahlele

    2017-01-01

    Full Text Available The structures of the mono- and the dihalogenated N-unsubstituted 2-aminobenzamides were characterized by means of the spectroscopic (1H-NMR, UV-Vis, FT-IR, and FT-Raman and X-ray crystallographic techniques complemented with a density functional theory (DFT method. The hindered rotation of the C(O–NH2 single bond resulted in non-equivalence of the amide protons and therefore two distinct resonances of different chemical shift values in the 1H-NMR spectra of these compounds were observed. 2-Amino-5-bromobenzamide (ABB as a model confirmed the presence of strong intramolecular hydrogen bonds between oxygen and the amine hydrogen. However, intramolecular hydrogen bonding between the carbonyl oxygen and the amine protons was not observed in the solution phase due to a rapid exchange of these two protons with the solvent and fast rotation of the Ar–NH2 single bond. XRD also revealed the ability of the amide unit of these compounds to function as a hydrogen bond donor and acceptor simultaneously to form strong intermolecular hydrogen bonding between oxygen of one molecule and the NH moiety of the amine or amide group of the other molecule and between the amine nitrogen and the amide hydrogen of different molecules. DFT calculations using the B3LYP/6-311++G(d,p basis set revealed that the conformer (A with oxygen and 2-amine on the same side predominates possibly due to the formation of a six-membered intramolecular ring, which is assisted by hydrogen bonding as observed in the single crystal XRD structure.

  20. Spectroscopic, structural and theoretical studies of novel, potentially cytotoxic 4-acridonecarboxamide imines

    Science.gov (United States)

    Fröhlichová, Zdenka; Imrich, Ján; Danihel, Ivan; Kristian, Pavol; Böhm, Stanislav; Sabolová, Danica; Kožurková, Mária; Hritzová, Ol'ga; Horváth, Branislav; Bušová, Tatiana; Klika, Karel D.

    2009-07-01

    Ten novel, potentially intercalating 4-acridonecarboxamide azomethines and ketimines have been prepared by the condensation reaction of 9-oxo-9,10-dihydroacridine-4-carboxylic acid hydrazide with various aldehydes and ketones. The structures of the compounds were characterized spectroscopically by NMR (1H, 13C, 15N nuclei and 2D experiments), UV-vis, IR and fluorescence methods and by quantum chemical calculations using DFT at the B3LYP/6-311+G(d,p) level of theory and semiempirical ZINDO and AM1 methods. NMR chemical shift variations for C-4' were assessed due to changes in the polarizability of the imine Cdbnd N bond rather than direct inductive effects arising from the C-4' substituents. In concert with this was the reversed order observed for the N-3' chemical shifts with DFT-calculated atomic charges confirming the bond polarization. Both intra- and intermolecular hydrogen bonds between the acridone NH hydrogen and the amidic carbonyl oxygen were found to exist by FT-IR spectroscopy. Quantum chemical calculations were used to evaluate the configurational, tautomeric, conformational and hydrogen bonding states of the molecules as well as predict the NMR and IR data. The hypsochromic shifts observed in the UV-vis spectra upon changing from m-cresol to DMA, DMF or methanol were evaluated in terms of solvent polarity (giving rise to solvated excited state destabilization) and solvent aromaticity (giving rise to solvated excited state stabilization). The fluorescence of the compounds were modest, except for the 2,6-dichloro derivative, with respect to 9-isothiocyanatoacridine.

  1. Spectroscopic and Electrochemical Studies of Imogolite and Fe-Modified Imogolite Nanotubes

    Directory of Open Access Journals (Sweden)

    Carmen Castro

    2016-02-01

    Full Text Available Carbon nanotubes and other forms of carbon nanoparticles, as well as metal nanoparticles have been widely used in film electrochemistry because they allow for the immobilization of larger amounts of catalyst (either biological or inorganic on the top of the modified electrodes. Nevertheless, those nanoparticles present high costs of synthesis and of separation and purification that hamper their employment. On the other hand, imogolites (Im, with the general formula (OH3Al2O3SiOH, are naturally-occurring nanomaterials, which can be obtained from glassy volcanic ash soils and can also be synthesized at mild conditions. In this research paper, we characterize through spectroscopic techniques (i.e., fourier transform infrared spectroscopy (FTIR spectroscopy, powder X-ray diffraction (XRD and transmission electron microscopy (TEM synthetized Im and Fe-modified imogolite (Im(Fe. Moreover, the Im and Im(Fe were physically adsorbed on the top of a graphite electrode (GE and were characterized electrochemically in the potential region ranging from −0.8 to 0.8 V vs. the saturated calomel electrode (SCE. When the film of the Im or of the Im(Fe was present on the top of the electrode, the intensity of the charging/discharging current increased two-fold, but no redox activity in the absence of O2 could be appreciated. To show that Im and Im(Fe could be used as support for catalysts, iron phthalocyanine (FePc was adsorbed on the top of the Im or Im(Fe film, and the electrocatalytic activity towards the O2 reduction was measured. In the presence of the Im, the measured electrocatalytic current for O2 reduction increased 30%, and the overpotential drastically decreased by almost 100 mV, proving that the Im can act as a good support for the electrocatalysts.

  2. ATR-FTIR and UV-Vis Spectroscopic Studies of Aqueous U(IV)-oxalate Complexes under Mild Acidic Conditions

    Energy Technology Data Exchange (ETDEWEB)

    Cha, Wansik; Jung, Euo Chang; Cho, Hyeryun; Park, Yangsoon; Ha, Yeongkeong [Korea Atomic Energy Research Institute, Daejeon (Korea, Republic of)

    2014-05-15

    The redox transformation process between U(VI) and U(IV) likely involves the participation of soluble or dissolved U(IV) species, such as U(IV)-hydroxo compounds and organic/inorganic ligand complexes. However, their role in the redox process has not been well documented, partly due to the ready oxidation of soluble U(IV) species, and partly due to the assumption that soluble or dissolved forms of U(IV) account for only a minor fraction of uranium in groundwater systems. In this study, a bidentate chelate ligand, oxalate (Ox) was selected to examine the complexation behaviors of U(IV) and ultimately its impact on the U(IV) solubility in mildly acidic solutions. Although some early studies reported that oxalate and pyrophosphate, i. e., multivalent anions, can form soluble U(IV) complexes, the related thermodynamic data and evidences for chemical speciation are very scarce. In our previous work, the U(IV)-Ox 1:1 complex was identified by monitoring the gradual transition of the characteristic absorption spectrum of U(OH){sup 3+} to that of UOx{sup 2+} upon the addition of oxalate at pH 1.6.2.0. This work aims to further provide spectroscopic evidence for the formation of multi-ligand complexes, i. e., U(Ox)n{sup 4-2n} (n ≥ 2) at pH 2-5 using attenuated total reflectance (ATR)- FTIR spectroscopy and UV-Vis absorption spectroscopy. The solid phase of U(IV)-Ox complex system was also characterized through an XRD analysis. Analysis of the FTIR spectra is found to be useful to determine the complexation stoichiometry and to obtain the structural information of the complexes. The outcome of the spectroscopic analysis for the multi-ligand complexation equilibria will be discussed in detail.

  3. Yeast Cytochrome c adsorption on SiO{sub 2}/Si substrates studied by in situ spectroscopic ellipsometry

    Energy Technology Data Exchange (ETDEWEB)

    Toccafondi, Chiara, E-mail: toccafondi@fisica.unige.it [CNISM and Dipartimento di Fisica, Universitá di Genova, Via Dodecaneso 33, 16146 Genova (Italy); Cavalleri, Ornella [CNISM and Dipartimento di Fisica, Universitá di Genova, Via Dodecaneso 33, 16146 Genova (Italy); Bisio, Francesco [CNR-SPIN, Corso F.M. Perrone 24 16152, Genova (Italy); Canepa, Maurizio [CNISM and Dipartimento di Fisica, Universitá di Genova, Via Dodecaneso 33, 16146 Genova (Italy)

    2013-09-30

    In situ spectroscopic ellipsometry is employed to investigate the adsorption of Yeast Cytochrome c (YCC) on SiO{sub 2}/Si substrates. In order to highlight the slight variations induced by protein adsorption, difference spectra (δΔ and δΨ) have been considered, following the approach introduced in our previous studies on self-assembled monolayers. The difference spectra show a sharp dip at about 410 nm, the Soret or B band, related to the heme optical absorption, whose fine position is sensitive to the protein environment and to the oxidation state of the iron ion within the heme. Remarkably, the analysis of the difference spectra allowed us to detect two lower intensity dips in the 590–650 nm range, the Q bands, whose position and lineshape provide additional information on protein conformation and redox state. Quantitative reproduction of experimental data obtained by using a simple isotropic optical model, accounting for the molecular absorption spectrum, is presented. Estimates of the film thickness and determination of the position and shape of the heme-related features were obtained from calculations. The results are compared with those previously obtained in a study on YCC adsorption on Au substrates. Complementary ex-situ atomic force microscopy measurements are also presented. - Highlights: • Protein adsorption on SiO{sub 2}/Si was monitored by spectroscopic ellipsometry. • Yeast Cytochrome c (YCC) absorption features were detected in difference spectra. • The features exhibit changes in position and lineshape with respect to native ones. • The variations may be related to changes in YCC conformation upon adsorption.

  4. Flash-lamp annealing of ZnO-layers on copper–indium–gallium–sulphide layers: A spectroscopic ellipsometry study

    Energy Technology Data Exchange (ETDEWEB)

    Reck, J., E-mail: reck@out-ev.de [OUT e.V., Köpenicker Str. 325, Haus 201, 12555 Berlin (Germany); Seeger, S.; Weise, M.; Mientus, R. [OUT e.V., Köpenicker Str. 325, Haus 201, 12555 Berlin (Germany); Schulte, J. [Helmholtz Zentrum Berlin, 14109 Berlin (Germany); Ellmer, K., E-mail: ellmer@helmholtz-berlin.de [Helmholtz Zentrum Berlin, 14109 Berlin (Germany)

    2014-11-28

    Polycrystalline copper–indium–(gallium)–sulphide (CI(G)Su) absorbers were analysed by spectroscopic ellipsometry (SE) with special emphasis on the optical band gap energy. Rough CI(G)Su absorber films grown by reactive magnetron sputtering were peeled off from molybdenum coated glass substrates. The smooth back side of CI(G)Su absorbers was suited for the SE analysis. Furthermore, these samples were covered with a thin zinc oxide (ZnO) layer and heat-treated with a commercial xenon flash lamp annealing system (FLA) as well as by thermal annealing in an argon atmosphere. The effect of zinc on CI(G)Su absorber films was studied by secondary ion mass spectrometry depth profiling as well as by SE analysis. The optical modelling of spectral Stokes parameters was performed by using a multilayer approach over a spectral range from 1.5 to 4.3 eV. Spectral absorption coefficients were calculated in every process stage, i.e. (i) peeled samples, (ii) ZnO deposition, (iii) FLA treatment and (iv) etching of the ZnO. Special emphasis was given to the shift of the optical band gap due to the various treatments. While the SE analysis was quite sensitive to the change of optical band gaps due to a varying gallium content in the CI(G)Su absorber layers, a significant shift of the optical band gap due to increasing zinc content was not detectable. - Highlights: • Optical functions of CuIn(Ga)S{sub 2} absorbers are studied by spectroscopic ellipsometry. • Flash lamp annealing realises shallow zinc-profiles in absorber layers. • The method is sensitive for optical band gap shifts regarding gallium or zinc doping. • A band gap shift due to doping with zinc additional to gallium was not detectable.

  5. The Evolution of Ga and As Core Levels in the Formation of Fe/GaAs(001): A High Resolution Soft X-ray Photoelectron Spectroscopic Study

    Energy Technology Data Exchange (ETDEWEB)

    Thompson, J W; Neal, J R; Shen, T H; Morton, S A; Tobin, J G; Waddill, G D; Matthew, J D; Greig, D; Hopkinson, M

    2006-12-08

    A high resolution soft x-ray photoelectron spectroscopic study of Ga and As 3d core levels has been conducted for Fe/GaAs (001) as a function of Fe thickness. This work has provided unambiguous evidence of substrate disrupting chemical reactions induced by the Fe overlayer--a quantitative analysis of the acquired spectra indicates significantly differing behavior of Ga and As during Fe growth, and our observations have been compared with existing theoretical models. Our results demonstrate that the outdiffusing Ga and As remain largely confined to the interface region, forming a thin intermixed layer. Whereas at low coverages Fe has little influence on the underlying GaAs substrate, the onset of substrate disruption when the Fe thickness reaches 3.5 {angstrom} results in major changes in the energy distribution curves (EDCs) of both As and Ga 3d cores. Our quantitative analysis suggests the presence of two new As environments of metallic character; one bound to the interfacial region and another which, as confirmed by in-situ oxidation experiments, surface segregates and persists over a wide range of overlayer thickness. Analysis of the corresponding Ga 3d EDCs found not two, but three new environments--also metallic in nature. Two of the three are interface-resident whereas the third undergoes outdiffusion at low Fe coverages. Based on the variations of the integrated intensities of each component, we present a schematic of the proposed chemical make-up of the Fe/GaAs (001) system.

  6. The evolution of Ga and As core levels in the formation of Fe/GaAs (001):A high resolution soft x-ray photoelectron spectroscopic study

    Energy Technology Data Exchange (ETDEWEB)

    Thompson, Jamie; Neal, James; Shen, Tiehan; Morton, Simon; Tobin, James; Waddill, George Dan; Matthew, Jim; Greig, Denis; Hopkinson, Mark

    2008-07-14

    A high resolution soft x-ray photoelectron spectroscopic study of Ga and As 3d core levels has been conducted for Fe/GaAs (001) as a function of Fe thickness. This work has provided unambiguous evidence of substrate disrupting chemical reactions induced by the Fe overlayer--a quantitative analysis of the acquired spectra indicates significantly differing behavior of Ga and As during Fe growth, and our observations have been compared with existing theoretical models. Our results demonstrate that the outdiffusing Ga and As remain largely confined to the interface region, forming a thin intermixed layer. Whereas at low coverages Fe has little influence on the underlying GaAs substrate, the onset of substrate disruption when the Fe thickness reaches 3.5 Angstrom results in major changes in the energy distribution curves (EDCs) of both As and Ga 3d cores. Our quantitative analysis suggests the presence of two additional As environments of metallic character: one bound to the interfacial region and another which, as confirmed by in situ oxidation experiments, surface segregates and persists over a wide range of overlayer thickness. Analysis of the corresponding Ga 3d EDCs found not two, but three additional environments--also metallic in nature. Two of the three are interface resident whereas the third undergoes outdiffusion at low Fe coverages. Based on the variations of the integrated intensities of each component, we present a schematic of the proposed chemical makeup of the Fe/GaAs (001) system.

  7. The VIMOS Ultra-Deep Survey: ~10,000 galaxies with spectroscopic redshifts to study galaxy assembly at early epochs 2

    CERN Document Server

    Fevre, O Le; Cassata, P; Garilli, B; Brun, V Le; Maccagni, D; Pentericci, L; Thomas, R; Vanzella, E; Zamorani, G; Zucca, E; Amorin, R; Bardelli, S; Capak, P; Cassara, L; Castellano, M; Cimatti, A; Cuby, J G; Cucciati, O; de la Torre, S; Durkalec, A; Fontana, A; Giavalisco, M; Grazian, A; Hathi, N P; Ilbert, O; Lemaux, B C; Moreau, C; Paltani, S; Ribeiro, B; Salvato, M; Schaerer, D; Scodeggio, M; Sommariva, V; Talia, M; Taniguchi, Y; Tresse, L; Vergani, D; Wang, P W; Charlot, S; Contini, T; Fotopoulo, S; Lopez-Sanjuan, C; Mellier, Y; Scoville, N

    2014-01-01

    We present the VIMOS Ultra Deep Survey (VUDS), a spectroscopic redshift survey of ~10.000 very faint galaxies to study the major phase of galaxy assembly 2integration times of 14h. Here we present the survey strategy, the target selection, the data processing, as well as the redshift measurement process, emphasizing the specific methods adapted to this high redshift range. The spectra quality and redshift reliability are discussed, and we derive a completeness in redshift measurement of 91%, or 74% for the most reliable measurements, down to i_AB=25, and measurements are performed all the way down to i_AB=27. The redshift distribution of the main sample peaks at z=3-4 and extends over a large redshift range mainly in 2 < z < 6. A...

  8. Large-Scale PV Integration Study

    Energy Technology Data Exchange (ETDEWEB)

    Lu, Shuai; Etingov, Pavel V.; Diao, Ruisheng; Ma, Jian; Samaan, Nader A.; Makarov, Yuri V.; Guo, Xinxin; Hafen, Ryan P.; Jin, Chunlian; Kirkham, Harold; Shlatz, Eugene; Frantzis, Lisa; McClive, Timothy; Karlson, Gregory; Acharya, Dhruv; Ellis, Abraham; Stein, Joshua; Hansen, Clifford; Chadliev, Vladimir; Smart, Michael; Salgo, Richard; Sorensen, Rahn; Allen, Barbara; Idelchik, Boris

    2011-07-29

    This research effort evaluates the impact of large-scale photovoltaic (PV) and distributed generation (DG) output on NV Energy’s electric grid system in southern Nevada. It analyzes the ability of NV Energy’s generation to accommodate increasing amounts of utility-scale PV and DG, and the resulting cost of integrating variable renewable resources. The study was jointly funded by the United States Department of Energy and NV Energy, and conducted by a project team comprised of industry experts and research scientists from Navigant Consulting Inc., Sandia National Laboratories, Pacific Northwest National Laboratory and NV Energy.

  9. Spectroscopic studies of adhesion of polyurethane to epoxy-coated steel

    Science.gov (United States)

    Kim, Namjung

    2000-10-01

    demonstrated that LTV-reflection and fluorescence spectroscopic techniques are useful for failure mode analysis techniques, and can be used for in-situ analysis using fiber-optic attachments.

  10. Integrating Ethics into Case Study Assignments

    Directory of Open Access Journals (Sweden)

    Pamela A. Marshall

    2014-08-01

    Full Text Available I teach an upper-level writing course, Genes, Race, Gender, and Society, designed for Life Science majors, in which I utilize a case study to expose students to ethical ways of thinking.  Students first work through the topical case study and then are challenged to rethink their responses through the lenses of ethics, taking into account different ethical frameworks.  Students then develop their own case study, integrating ethical components.  I want to expose my students to this way of thinking because I see technology being driven by the Jurassic Park phenomenon, "Your scientists were so preoccupied with whether or not they could, they didn't stop to think if they should." and want future physicians grounded in a sense of how their actions relate to the greater good.

  11. Integrating ethics into case study assignments.

    Science.gov (United States)

    Marshall, Pamela A

    2014-12-01

    I teach an upper-level writing course, Genes, Race, Gender, and Society, designed for Life Science majors, in which I utilize a case study to expose students to ethical ways of thinking. Students first work through the topical case study and then are challenged to rethink their responses through the lenses of ethics, taking into account different ethical frameworks. Students then develop their own case study, integrating ethical components. I want to expose my students to this way of thinking because I see technology being driven by the Jurassic Park phenomenon, "Your scientists were so preoccupied with whether or not they could, they didn't stop to think if they should," and want future physicians grounded in a sense of how their actions relate to the greater good.

  12. Synthesis, spectroscopic characterization, potentiometric studies, cytotoxic studies and molecular docking studies of DNA binding of transition metal complexes with 1,1-diaminopropane-Schiff base

    Science.gov (United States)

    Alaghaz, Abdel-Nasser M. A.; El-Sayed, Badr A.; El-Henawy, Ahmed A.; Ammar, Reda A. A.

    2013-03-01

    A new series of Schiff base transition metal complexes with N,N'-bis(2-hydroxybenzylidene)-1,1-diaminopropane (H2BHBDAP) have been prepared and characterized by elemental analysis, spectroscopic and magnetic measurements. Protonation constants of Schiff base and stability constants of their binary metal complexes have been determined potentiometrically in 50% DMSO-water media at 25 °C and ionic strength 0.10 M sodium perchlorate. Quantum chemical calculations were performed with semi-empirical method to find the optimum geometry of the ligand and its complexes. Additionally in silico, the Docking studies and the calculated pharmacokinetic parameters show promising futures for application of the ligand and complexes as high potency agents for DNA binding activity.

  13. Comment on the paper: “Spectroscopic and computational study of the major oxidation products formed during the reaction of two quercetin conformers with a free radical”

    Science.gov (United States)

    Scognamiglio, Monica; Temussi, Fabio; D'Abrosca, Brigida; Fiorentino, Antonio

    2013-12-01

    The title paper reports a study on the structural elucidation by spectroscopic and computational methods of the products obtained from the reaction of two conformers of quercetin with the 2,2-diphenyl-1-picrylhydrazyl radical (DPPH•). Many points of criticism, concerning both theoretical principles and experimental data, are highlighted in the present communication.

  14. UV/vis, 1H, and 13C NMR spectroscopic studies to determine mangiferin p Ka values

    Science.gov (United States)

    Gómez-Zaleta, Berenice; Ramírez-Silva, María Teresa; Gutiérrez, Atilano; González-Vergara, Enrique; Güizado-Rodríguez, Marisol; Rojas-Hernández, Alberto

    2006-07-01

    The acid constants of mangiferin (a natural xanthonoid) in aqueous solution were determined through an UV/vis spectroscopic study employing the SQUAD program as a computational tool. A NMR study complements the p Ka values assignment and evidences a H-bridge presence on 1-C. The chemical model used was consistent with the experimental data obtained. The p Ka values determined with this procedure were as follows: H 4(MGF) = H 3(MGF) - + H +, pK(6-H) = 6.52 ± 0.06; H 3(MGF) - = H 2(MGF) 2- + H +, pK(3-H) = 7.97 ± 0.06; H 2(MGF) 2- = H(MGF) 3- + H +, pK(7-H) = 9.44 ± 0.04; H(MGF) 3- = (MGF) 4- + H +, pK(1-H) = 12.10 ± 0.01; where it has been considered mangiferin C 19H 18O 11 as H 4(MGF). Mangiferin UV/vis spectral behavior, stability study in aqueous solution as well as NMR spectroscopy studies: one-dimensional 1H, 13C, 2D correlated 1H/ 13C performed by (g)-HSQC and (g)-HMBC methods; are also presented. p Ka values determination of H 4(MGF) in aqueous solution is a necessary contribution to subsequent pharmacokinetic study, and a step towards the understanding of its biological effects.

  15. The Spectroscopic Terahertz Airborne Receiver for Far-InfraRed Exploration (STARFIRE): a Next-Generation Experiment for Galaxy Evolution Studies

    Science.gov (United States)

    Aguirre, James

    This is the lead proposal for the Spectroscopic Terahertz Airborne Receiver for Far-InfraRed Exploration (STARFIRE). Understanding the formation and evolution of galaxies is one of the foremost goals of astrophysics and cosmology today. The cosmic star formation rate has undergone a dramatic evolution of the course of the last seven billion years. Dust-obscured star forming galaxies (DSFGs) offer the perfect tracers of this evolution as they contain much of the star-forming activity. By their very nature, DSFGs are difficult to study and have, until recently, been poorly understood. A variety of unextincted diagnostic lines are present in the far-infrared (FIR) which can provide insight into the conditions of star formation, including the instantaneous star formation rate, the effect of AGN feedback on star formation, the mass function of the stars, and the spectrum of their ionizing radiation. Spectroscopy in the far-infrared is thus scientifically crucial, yet remains technically difficult. To obtain this science requires the development a telescope having low-emissivity, high-throughput optics with a dispersive spectrometer and high-sensitivity, large-format detector arrays operating above atmosphere to perform large-area, wide-bandwidth spatial/spectral mapping. Stratospheric balloons such a platform, and with proper design, can outperform current instruments. A promising route for economical, large-format submillimeter detector arrays are so-called kinetic-inductance detectors (KIDs). We propose a program of instrumentation development to enable one such a future mission, the Spectroscopic Terahertz Airborne Receiver for Far-InfraRed Exploration (STARFIRE), an integral-field spectrometer from 240 - 420 microns coupled to a 2.5 meter low-emissivity carbon-fiber telescope. STARFIRE will provide a technological stepping stone to future space-borne instrumentation such as the Far- IR Surveyor or a Probe mission. This proposal has the goal of demonstrating a single

  16. Integrated strain array for cellular mechanobiology studies

    Science.gov (United States)

    Simmons, C. S.; Sim, J. Y.; Baechtold, P.; Gonzalez, A.; Chung, C.; Borghi, N.; Pruitt, B. L.

    2011-05-01

    We have developed an integrated strain array for cell culture enabling high-throughput mechano-transduction studies. Biocompatible cell culture chambers were integrated with an acrylic pneumatic compartment and microprocessor-based control system. Each element of the array consists of a deformable membrane supported by a cylindrical pillar within a well. For user-prescribed waveforms, the annular region of the deformable membrane is pulled into the well around the pillar under vacuum, causing the pillar-supported region with cultured cells to be stretched biaxially. The optically clear device and pillar-based mechanism of operation enables imaging on standard laboratory microscopes. Straightforward fabrication utilizes off-the-shelf components, soft lithography techniques in polydimethylsiloxane and laser ablation of acrylic sheets. Proof of compatibility with basic biological assays and standard imaging equipment were accomplished by straining C2C12 skeletal myoblasts on the device for 6 h. At higher strains, cells and actin stress fibers realign with a circumferential preference.

  17. INTEGRATING CORPUS CONSULTATION IN LANGUAGE STUDIES

    Directory of Open Access Journals (Sweden)

    Angela Chambers

    2005-05-01

    Full Text Available Alongside developments in language research, the potential of corpora as a resource in language learning and teaching has been evident to researchers and teachers since the late 1960s. Despite publications which emphasise the benefits of corpus consultation for language learners (Bernardini, 2002; Kennedy & Miceli, 2001, there is little evidence to suggest that direct corpus consultation is coming to be seen as a complement or alternative to consultation of a dictionary, course book, or grammar by the majority of learners. There is thus a need for research to underpin the integration of corpora and concordancing in the language-learning environment.This study begins with an account of published research relating to course design and structure in the area of corpus consultation by language learners. The focus then narrows to the initial training of learners in corpus consultation, using as an example a course involving undergraduate students on several language degree programmes. The results of the students' consultation of the corpora are examined, including choice of search word(s, analytical skills, the problems encountered, and their evaluation of the activity. The results reveal how corpus consultation can complement traditional language-learning resources, while also raising questions concerning its integration in the language-learning environment.

  18. Attempted Isolation, Spectroscopic Characterization, and Computational Study of Diazirinone (N2CO), its Analogs, and their Precursors

    Science.gov (United States)

    Esselman, Brian J.; Nolan, Alex M.; Amberger, Brent K.; Shaffer, Chris J.; Woods, R. Claude; Stanton, John F.; McMahon, Robert J.

    2010-11-01

    Intrigued by the 2005 reported synthesis of diazirinone, we carried out further experimental and theoretical studies aimed at the detailed matrix-isolation and millimeter-wave spectroscopic characterizations. Diazirinone is a peculiar isoconjugate of two very stable molecules, CO and N2, which may be of astrochemical interest. Unfortunately, the previous reported methods of diazirinone generation did not yield this species, but rather its decomposition products. Encouraged by the many computational studies of the N2CO potential energy surface that all found diazirinone to be the lowest energy isomer, save its decomposition products, we proposed a new method of preparation of diazirinone from the photolysis or thermolysis of carbonyl diazide by loss of two nitrogen molecules. We were able to generate the highly explosive carbonyl diazide in sufficient yield from the reaction of triphosgene and sodium azide. This has allowed us to obtain a matrix-isolation and gas phase IR spectrum of carbonyl diazide which has a gas-phase lifetime of several days. We are currently engaged in the safe purification and distillation of our sample and obtaining a millimeter-wave spectrum of carbonyl diazide. We will attempt to photolyze or thermolyze this molecule to release diazirinone and characterize it by millimeter-wave spectroscopy to pave the way for possible astrochemical detection. In order to provide better mechanistic insight into the decomposition of carbonyl diazide to diazirinone, we have engaged in a DFT and ab initio computational study of several possible pathways. Our preliminary results suggest that of the pathways studied, a step-wise process in which an acyclic CON4 species is generated by loss of nitrogen followed by possible rearrangement and further loss of N2 is most likely. These results will be compared to the analogous reactions for azirinone (HC2NO), our next likely synthetic and spectroscopic target. The millimeter-wave absorption spectrometer used in this

  19. Spectroscopic Studies of a Water-soluble Derivative of Hypocrellin A and Its One- and Two-Electron Reduction Products

    Institute of Scientific and Technical Information of China (English)

    胡义镇; 安静仪; 蒋丽金

    1994-01-01

    In this study the spectroscopic characteristics of a water-soluble derivative of hypocrellin A (HA), 14-dehydroxy-15-deacetyl-hypocrellin A-13-sulfonate(13-SO3Na-DDHA),and its one- and two-electron reduction products have been investigated. From the changes in absorbance with pH it was observed that the two phenolic hydroxy groups at C-3 and C-10 positions of 13-SO3Na-DDHA or HA dissociated stepwise with increase of pH values. The pKa values for 13-SO3Na-DDHA and HA were determined using an effective method established in this study. Attempts were also made to use absorption and ESR spectroscopies to study the photoreduction of 13-SO3Na-DDHA. It was found that 13-SO3Na-DDHA was directly reduced to its two-electron reduction product in buffered aqueous solution (pH 7. 7). However, in DMF-buffer (1 :1/ v : v,pH 7. 7), it proceeded with one-electron reduction to generate its semiquinone radical anions. The semiquinone radical anions decayed according to second-order kinetics. indicating that the terminatio

  20. Surfactants induced release of a red emitting dye from the nanocavity of a molecular container: A spectroscopic and calorimetric study.

    Science.gov (United States)

    Ahmed, Sayeed Ashique; Chatterjee, Aninda; Maity, Banibrata; Seth, Debabrata

    2016-08-01

    Supramolecular interaction of a red emitting dye Nile blue A (NBA) with Cucurbit[7]uril (CB7) in aqueous solution was studied and the release of the dye from the hydrophobic cavity of CB7 was reported. To investigate the supramolecular host-guest complex formation and release of dye, we have used the steady state absorption, fluorescence and time resolved fluorescence emission spectroscopy, (1)H NMR spectroscopy and isothermal titration calorimetry (ITC). The spectral properties of NBA were changed in the presence of CB7. The change in spectral features of NBA in presence of CB7 indicates the formation of supramolecular host-guest complexes. By using the SED equation the diameter of the complex was estimated. The complex formation further affirmed by the (1)H NMR study. Upfield and downfield shifts of the protons of NBA was observed in both the aliphatic and aromatic region. From the ITC measurement, we have drawn up the forces involved for the complexation of NBA with CB7. We have studied the release of NBA from the hydrophobic cavity of CB7 by using ionic, neutral surfactants and ionic liquid with the help of spectroscopic and calorimetric techniques. It is observed that on addition of SDS and ionic liquid (