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Sample records for high-dispersion spectroscopic study

  1. Spectroscopic and magnetic studies of highly dispersible superparamagnetic silica coated magnetite nanoparticles

    Energy Technology Data Exchange (ETDEWEB)

    Tadyszak, Krzysztof [NanoBioMedical Centre, Adam Mickiewicz University, ul. Umultowska 85, 61-614 Poznań (Poland); Institute of Molecular Physics Polish Academy of Sciences, ul. Mariana Smo.luchowskiego 17, 60-179 Poznań (Poland); Kertmen, Ahmet, E-mail: ahmet.kertmen@pg.gda.pl [Department of Pharmaceutical Technology and Biochemistry, Faculty of Chemistry, Gdańsk University of Technology, Narutowicza 11/12, 80-233 Gdańsk (Poland); Coy, Emerson [NanoBioMedical Centre, Adam Mickiewicz University, ul. Umultowska 85, 61-614 Poznań (Poland); Andruszkiewicz, Ryszard; Milewski, Sławomir [Department of Pharmaceutical Technology and Biochemistry, Faculty of Chemistry, Gdańsk University of Technology, Narutowicza 11/12, 80-233 Gdańsk (Poland); Kardava, Irakli; Scheibe, Błażej; Jurga, Stefan [NanoBioMedical Centre, Adam Mickiewicz University, ul. Umultowska 85, 61-614 Poznań (Poland); Chybczyńska, Katarzyna, E-mail: katarzyna.chybczynska@ifmpan.poznan.pl [Institute of Molecular Physics Polish Academy of Sciences, ul. Mariana Smo.luchowskiego 17, 60-179 Poznań (Poland)

    2017-07-01

    Highlights: • Superparamagnetic core-shell nanoparticles of Fe{sub 2}O{sub 3}@Silica were obtained. • Magnetic response was studied by DC, AC magnetometry and EPR spectroscopy. • Nanoparticles show magnetite structure with a well-defined Verwey transition. • Samples show no inter particle magnetic interactions or agglomeration. - Abstract: Superparamagnetic behavior in aqueously well dispersible magnetite core-shell Fe{sub 3}O{sub 4}@SiO{sub 2} nanoparticles is presented. The magnetic properties of core-shell nanoparticles were measured with use of the DC, AC magnetometry and EPR spectroscopy. Particles where characterized by HR-TEM and Raman spectroscopy, showing a crystalline magnetic core of 11.5 ± 0.12 nm and an amorphous silica shell of 22 ± 1.5 nm in thickness. The DC, AC magnetic measurements confirmed the superparamagnetic nature of nanoparticles, additionally the EPR studies performed at much higher frequency than DC, AC magnetometry (9 GHz) have confirmed the paramagnetic nature of the nanoparticles. Our results show the excellent magnetic behavior of the particles with a clear magnetite structure, which are desirable properties for environmental remediation and biomedical applications.

  2. Spectroscopic and magnetic studies of highly dispersible superparamagnetic silica coated magnetite nanoparticles

    Science.gov (United States)

    Tadyszak, Krzysztof; Kertmen, Ahmet; Coy, Emerson; Andruszkiewicz, Ryszard; Milewski, Sławomir; Kardava, Irakli; Scheibe, Błażej; Jurga, Stefan; Chybczyńska, Katarzyna

    2017-07-01

    Superparamagnetic behavior in aqueously well dispersible magnetite core-shell Fe3O4@SiO2 nanoparticles is presented. The magnetic properties of core-shell nanoparticles were measured with use of the DC, AC magnetometry and EPR spectroscopy. Particles where characterized by HR-TEM and Raman spectroscopy, showing a crystalline magnetic core of 11.5 ± 0.12 nm and an amorphous silica shell of 22 ± 1.5 nm in thickness. The DC, AC magnetic measurements confirmed the superparamagnetic nature of nanoparticles, additionally the EPR studies performed at much higher frequency than DC, AC magnetometry (9 GHz) have confirmed the paramagnetic nature of the nanoparticles. Our results show the excellent magnetic behavior of the particles with a clear magnetite structure, which are desirable properties for environmental remediation and biomedical applications.

  3. [Experimental study of optical characteristics of homogeneous highly-dispersive biological medium].

    Science.gov (United States)

    Danilov, A A; Dolgushin, S A; Masloboev, Iu P; Selishchev, S V; Tereshchenko, S A

    2007-01-01

    Specific features of the process of short laser pulse propagation through a highly-dispersive biological medium are considered. Two models are used for the theoretical description of propagation of optical radiation through a highly-dispersive medium: diffusion approximation and non-stationary axial model. Physical characteristics of the dispersive medium are determined in both models. The obtained theoretical dependences are found to be in qualitative agreement with the results of experimental study.

  4. A Study of the Wavelength Calibration of NEWSIPS High-Dispersion Spectra

    Science.gov (United States)

    Smith, Myron A.

    2001-07-01

    results by using the Goddard High Resolution Spectrograph (GHRS) spectral atlas of the O9 V spectral standard 10 Lacertae as an intermediary reference. We find that the derived apparent velocity difference for this star is essentially zero: -1+/-3.5 km s-1. Several less precise comparisons lead to similar results, including cross-correlations of (1) spectra of 10 Lac and two stars with similar spectra, HD 93521 and HD 60753; (2) lines in common with the SWP camera and GHRS and STIS atlases of Arcturus and Procyon; and (3) interstellar lines in the GHRS spectrum of the white dwarf G191-B2B. The zero points of the NEWSIPS-processed long-wavelength cameras are evaluated and are also found to be nearly zero (+/-5 km s-1) relative to the Arcturus and Procyon atlas calibrations and relative to one another. In general, these results do not support the suggestion by González-Riestra and coworkers that corrections should be introduced to the wavelength scales of various NEWSIPS high-dispersion data products. Despite our optimistic results, it is obvious that using small IUE data sets from large-aperture observations of arbitrarily chosen stars can contain velocity errors of at least a few km s-1.

  5. Study of optical nonlinearity of a highly dispersive medium using optical heterodyne detection technique

    CERN Document Server

    Bhowmick, Arup; Mohapatra, Ashok K

    2016-01-01

    We discuss the optical heterodyne detection technique to study the absorption and dispersion of a probe beam propagating through a medium with a narrow resonance. The technique has been demonstrated for Rydberg Electro-magnetically induced transparency (EIT) in rubidium thermal vapor and the optical non-linearity of a probe beam with variable intensity has been studied. A quantitative comparison of the experimental result with a suitable theoretical model is presented. The limitations and the working regime of the technique are discussed.

  6. 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.

  7. 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....

  8. Adsorption/oxidation of CO on highly dispersed Pt catalyst studied by combined electrochemical and ATR-FTIRAS methods

    Energy Technology Data Exchange (ETDEWEB)

    Sato, T.; Kunimatsu, K. [Clean Energy Research Center, University of Yamanashi, 4 Takeda, Kofu 400-8510 (Japan); Uchida, H. [Interdisciplinary Graduate School of Medicine and Engineering, University of Yamanashi, 4 Takeda, Kofu 400-8510 (Japan); Watanabe, M. [Clean Energy Research Center, University of Yamanashi, 4 Takeda, Kofu 400-8510 (Japan)], E-mail: m-watanabe@yamanashi.ac.jp

    2007-12-20

    Elecrochemical ATR-FTIRAS measurements were conducted for the first time to investigate nature of CO adsorbed under potential control on a highly dispersed Pt catalyst with average particle size of 2.6 nm supported on carbon black (Pt/C) and carbon un-supported Pt black catalyst (Pt-B). Each catalyst was uniformly dispersed by 10 {mu}g Pt/cm{sup 2} and fixed by Nafion film of 0.05 {mu}m thick on a gold film chemically deposited on a Si ATR prism window. Adsorption of CO was conducted at 0.05 V on the catalysts in 1 and 100% CO atmospheres, for which CO coverage, {theta}{sub CO}, was 0.69 and 1, respectively. Two well-defined {nu}(CO) bands free from band anomalies assigned to atop CO (CO(L)) and symmetrically bridge bonded CO (CO(B){sub sym.}) were observed. It was newly found that the CO(L) band was spitted into two well-defined peaks, particularly in 1% CO, from very early stage of adsorption, which was interpreted in terms of simultaneous occupation of terrace and step-edge sites, denoted as CO(L){sub terrace} and CO(L){sub edge}, respectively. This simultaneous occupation was commonly observed in our work both on Pt/C and Pt-B. A new band was also observed around 1950 cm{sup -1} in addition to the bands of CO(L) and CO(B){sub sym.}, which was assigned to asymmetric bridge CO, CO(B){sub asym.}, adsorbed on (1 0 0) terraces, based on our previous ECSTM observation of CO adsorption structures on (1 0 0) facet. The CO(B){sub asym.} on the Pt/C, particularly in 100% CO atmosphere, results in growth of a sharp band at 3650 cm{sup -1} accompanied by a concomitant development of a band around 3500 cm{sup -1}. The former and the latter are assigned to {nu}(OH) vibrations of non-hydrogen bonded and hydrogen bonded water molecules adsorbed on Pt, respectively, interpreted in term of results from a bond scission of the existing hydrogen bonded networks by CO(L)s and from a promotion of new hydrogen bonding among water molecules presumably by CO(B){sub asym.}. It was found

  9. Synthesis, Spectroscopic and Pharmacological Studies of Bivalent ...

    African Journals Online (AJOL)

    Synthesis, Spectroscopic and Pharmacological Studies of Bivalent Copper, Zinc and Mercury Complexes of Thiourea. ... All the metal complexes were characterized by elemental chemical analysis, molar conductance, magnetic susceptibility measurements and IR spectroscopy. Cu(II) complexes were additionally ...

  10. Synthesis, magnetic measurement and spectroscopic studies on ...

    African Journals Online (AJOL)

    Synthesis, magnetic measurement and spectroscopic studies on cobalt (II) complexes in thiosemicarbazones derived from P-anisaldehyde, P-tolualdehyde, P-vanillin and 9-fluorenone. ... The coordination takes place through thiolato sulphur and azonmethine /imine nitrogen atoms. The tetrahedral flattened structures have ...

  11. Molecular structure, vibrational spectroscopic studies and natural ...

    Indian Academy of Sciences (India)

    pp. 845–860. Molecular structure, vibrational spectroscopic studies and natural bond orbital analysis of 7-amino-4-trifluoromethyl coumarin ..... [15] A Frisch, A B Nielsen and A J Holder, GAUSSIANVIEW Users Manual, Gaussian. Inc., Pittsburgh, PA (2000). [16] S Selladurai and K Subramanian, Acta Crystallogr. C48, 281 ...

  12. 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).

  13. 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.

  14. 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...

  15. Spectroscopic study of laser irradiated chromatin

    Science.gov (United States)

    Radu, Liliana; Mihailescu, I.; Gazdaru, Doina; Preoteasa, V.

    2013-04-01

    The effects of three UV excimer laser radiations, with wavelengths of 193, 248 and 282 nm respectively, on the structure of chromatin (the complex of deoxyribonucleic acid with proteins that exists in eukaryotic cells nuclei) were investigated. The chromatin was extracted from livers of Winstar rats. The spectroscopic methods used are: fluorescence (Förster) resonance energy transfer (FRET), time resolved fluorescence and steady-state fluorescence. A chromatin deoxyribonucleic acid radiolysis, a chromatin proteins damage and a change of the global chromatin structure on lasers action were indicated by this study. It exists some small differences between the actions of these three laser radiations.

  16. Spectroscopic study of laser irradiated chromatin

    Energy Technology Data Exchange (ETDEWEB)

    Radu, Liliana, E-mail: liliana1radu@gmail.com [V. Babes National Institute, Department of Molecular Genetics and Radiobiology (Romania); Mihailescu, I. [National Institute for Lasers, Plasma and Radiation Physics, Department of Lasers (Romania); Gazdaru, Doina [Faculty of Physics, Bucharest University, Department of Biophysics (Romania); Preoteasa, V. [V. Babes National Institute, Department of Molecular Genetics and Radiobiology (Romania)

    2013-04-15

    The effects of three UV excimer laser radiations, with wavelengths of 193, 248 and 282 nm respectively, on the structure of chromatin (the complex of deoxyribonucleic acid with proteins that exists in eukaryotic cells nuclei) were investigated. The chromatin was extracted from livers of Winstar rats. The spectroscopic methods used are: fluorescence (Foerster) resonance energy transfer (FRET), time resolved fluorescence and steady-state fluorescence. A chromatin deoxyribonucleic acid radiolysis, a chromatin proteins damage and a change of the global chromatin structure on lasers action were indicated by this study. It exists some small differences between the actions of these three laser radiations.

  17. 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.

  18. Photoacoustic spectroscopic studies of polycyclic aromatic hydrocarbons

    Science.gov (United States)

    Zaidi, Zahid H.; Kumar, Pardeep; Garg, R. K.

    1999-02-01

    Because of their involvement in environmental pollutants, in carcinogenic activity, plastics, pharmaceuticals, synthesis of some laser dyes and presence in interstellar space etc., Polycyclic aromatic hydrocarbons (PAHs) are important. As their structure and properties can be varied systematically, they form a beautiful class of molecules for experimental and quantum chemical investigations. These molecules are being studied for last several years by using conventional spectroscopy. In recent years, Photoacoustic (PA) spectroscopy has emerged as a new non-destructive technique with unique capability and sensitivity. The PA effect is the process of generation of acoustic waves in a sample resulting from the absorption of photons. This technique not only reveals non- radiative transitions but also provides information about forbidden singlet-triplet transitions which are not observed normally by the conventional spectroscopy. The present paper deals with the spectroscopic studies of some PAH molecules by PA spectroscopy in the region 250 - 400 nm. The CNDO/S-CI method is used to calculate the electronic transitions with the optimized geometries. A good agreement is found between the experimental and calculated results.

  19. Spectroscopic, thermal and biological studies of coordination ...

    Indian Academy of Sciences (India)

    Administrator

    (Cl)(H2O)3]⋅xH2O (M = Cr(III) and Y(III), x = 5 and 6, respectively) were obtained and characterized by physicochemical and spectroscopic methods. The IR spectra of the complexes suggest that the sulfasalazine behaves as a monoanionic bidentate ligand. The thermal decomposition of the complexes as well as ...

  20. Spectroscopic Studies of Organized Polymer Systems.

    Science.gov (United States)

    Hemker, David James

    The organization of polymeric systems, both in the solid state and in solution, have been studied using a variety of non-invasive spectroscopic methods. In the solid state, the effects of uniaxial and biaxial extension on the intrinsic fluorescence of poly(ethylene terephthalate) (PET) films have been investigated. A power law relationship, valid for both uniaxially and biaxially deformed samples, was found between the fluorescence emission at 368nm and the planar extension, which is defined as the product of the extension ratios in the transverse and machine directions. A model incorporating energy migration in the noncrystalline region has been proposed to explain these results. Organization in solution has been studied by examining the pH behavior of pyrene end-labeled poly(ethylene glycol) (PEG) complexed with either poly(acrylic acid) (PAA) or poly(methacrylic acid) (PMAA). The effect of pH on the ratio of pyrene excimer to monomer fluorescence emission, I_{rm D}/I _{rm M}, is reported. It was found that the hydrophobic pyrene fluorescent labels interact with the hydrophobic alpha -methyl groups of PMAA, causing enhanced complexation. A qualitative model is presented that summarizes the interactions that occur in the PMAA:PEG and PAA:PEG systems. The next larger size scale of organization was investigated by examining the complexation and subsequent aggregation of poly(methacrylic acid) (PMAA) with poly(ethylene glycol) (PEG) using photon correlation spectroscopy (PCS). The effectiveness of PCS in determining average particle radius, , and particle radii distributions in aggregating polymer systems is demonstrated. A power-law growth of with time was found. An aggregation model assuming Smoluchowski kinetics and diffusion limited, cluster-cluster aggregation was developed. An excellent fit between the model and data was obtained, with the aggregates showing fractal scaling with a fractal dimension of 1.7.

  1. Fourier transform infrared spectroscopic study of truffles

    Science.gov (United States)

    Zhao, Dezhang; Liu, Gang; Song, Dingshan; Liu, Jian-hong; Zhou, Yilan; Ou, Jiaming; Sun, Shizhong

    2006-01-01

    Truffles are rare wild growing edible mushrooms belonging to Ascomycetes. In this paper, Fourier transform infrared (FTIR) spectroscopy was used to obtain vibrational spectra of truffles. The results show that the mushrooms exhibit characteristic spectra. The two strongest absorption bands appear at about 1077cm -1 and 1040 cm -1, which were described as C-O stretching in carbohydrate. The vibrational spectra indicate that the main compositions of the truffles are polysaccharide and protein. According to the characteristics bands and absorption ratios of spectra, different species of truffles can be discriminated. It is also found the great changes between moldy and healthy truffles, which the major differences are observed in the bands of protein. In addition, FTIR spectral differences are observed between the same species of truffles from different producing areas. It is showed that the FTIR spectroscopic method is valuable tool for rapid and nondestructive analysis of truffles prior to any extraction method used.

  2. Raman spectroscopic study of LiHPO

    Science.gov (United States)

    Lee, Kwang-Sei; Ko, Jae-Hyeon; Moon, Joonhee; Lee, Sookyoung; Jeon, Minhyon

    2008-03-01

    The dielectric constant of polycrystalline LiH 2PO 4 has been measured between 297 and 17 K. No marked changes were observed over this range, indicating that the room-temperature orthorhombic phase persisted up to 17 K. Raman spectra of polycrystalline LiH 2PO 4 were also measured at 297, 200, and 70 K in the frequency shift region of 15-4000 cm -1 with Raman-active vibrational modes naively assigned to low-frequency (0-300 cm -1) external and high-frequency (300-4000 cm -1) internal modes. In addition to the internal modes of the PO 4 tetrahedra, the internal modes of the LiO 4 tetrahedra spectroscopically manifested themselves between 390-500 cm -1. This frequency range overlaps those of ν2 (PO 4) and ν4 (PO 4). The LiH 2PO 4O-H vibrational frequencies were in good agreement with crystallographic reports that there are two types of hydrogen bonds: intermediate (long bonds) and strong (short bonds).

  3. Ultraviolet Spectroscopic Study of BY Circini and V 1425 Aquilae ...

    Indian Academy of Sciences (India)

    Ultraviolet Spectroscopic Study of BY Circini and V 1425 Aquilae from IUE Satellite. M. R. Sanad. National Research Institute of Astronomy and Geophysics, Astronomy Department, Helwan,. Cairo, Egypt. e-mail: mrsanad1@yahoo.com. Received 7 July 2014; accepted 24 November 2014. Abstract. We present the ultraviolet ...

  4. Study of the spectroscopic characteristics of methyl (ligand ...

    Indian Academy of Sciences (India)

    ... Lecture Workshops · Refresher Courses · Symposia. Home; Journals; Journal of Chemical Sciences; Volume 119; Issue 1. Study of the spectroscopic characteristics of methyl (ligand) cobaloximes and their antibacterial activity. N Navaneetha P A Nagarjun S Satyanarayana. Volume 119 Issue 1 January 2007 pp 29-34 ...

  5. Structural, spectroscopic and electrochemical study of V 5 ...

    Indian Academy of Sciences (India)

    Home; Journals; Bulletin of Materials Science; Volume 37; Issue 4. Structural, spectroscopic and electrochemical study of V5+ substituted LiTi2(PO4)3 solid electrolyte for lithium-ion batteries. A Venkateswara Rao V Veeraiah A V Prasada Rao B Kishore Babu B Swarna Latha K Rama Rao. Volume 37 Issue 4 June 2014 pp ...

  6. Deformed shell model studies of spectroscopic properties of Zn and ...

    Indian Academy of Sciences (India)

    2014-04-05

    Apr 5, 2014 ... pp. 757–767. Deformed shell model studies of spectroscopic properties of. 64. Zn and. 64. Ni and the positron double beta decay of. 64. Zn. R SAHU1,∗ and V K B KOTA2,3. 1Physics Department, Berhampur University, Berhampur 760 007, India. 2Physical Research Laboratory, Ahmedabad 380 009, India.

  7. Spectroscopic Studies of X-Ray Binary Pulsars

    Indian Academy of Sciences (India)

    R. Narasimhan (Krishtel eMaging) 1461 1996 Oct 15 13:05:22

    Abstract. 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 sys- tems (XBPs). First, I will discuss soft ...

  8. Phylogeographical disjunction in abundant high-dispersal littoral gastropods.

    Science.gov (United States)

    Waters, J M; King, T M; O'Loughlin, P M; Spencer, H G

    2005-08-01

    Abstract Phylogeographical disjunctions in high-dispersal marine taxa are variously ascribed to palaeogeographical conditions or contemporary ecological factors. Associated biogeographical studies, however, seldom incorporate the sampling design required to confidently discriminate among such competing hypotheses. In the current study, over 7800 gastropod specimens were examined for operculum colour, and 129 specimens genetically, to test ecological and historical biogeographical hypotheses relating to biogeographical disjunction in the Southern Hemisphere, and to southern Australia in particular. Mitochondrial DNA sequence analysis of the high-dispersal intertidal gastropod Nerita atramentosa in southern Australia (88 specimens; 18 localities) revealed an east-west phylogeographical split involving two highly divergent clades (26.0 +/- 1.9%) exhibiting minimal geographical overlap in the southeast. The eastern clade of Nerita atramentosa is also widespread in northern New Zealand (43 specimens, 10 localities), but no significant genetic differentiation is explained by the Tasman Sea, a 2000-km-wide oceanic barrier. Spatial genetic structure was not detected within either clade, consistent with the species' dispersive planktotrophic phase lasting for 5-6 months. Digital analysis of operculum colouration revealed substantial differences between eastern (tan) and western (black) specimens. Genetic analysis and visual inspection of 88 Australian specimens revealed a completely nonrandom association between mtDNA data and operculum colouration. Independent examination of a further 7822 specimens from 14 sites in southern Australia revealed both colour morphs at all localities, but reinforced the phylogeographical data by indicating a marked turnover in colour morph abundance associated with a palaeogeographical barrier: Wilsons Promontory. This sharp biogeographical disjunction is in marked contrast to the species' high dispersal abilities. The genetic similarity of

  9. Spectroscopic, thermal and biological studies of coordination ...

    Indian Academy of Sciences (India)

    , thermal and biological studies of coordination compounds of sulfasalazine drug: Mn(II), Hg(II), Cr(III), ZrO(II), VO(II) and Y(III) transition metal complexes. M G Abd El-Wahed M S Refat S M El-Megharbel. Thermal Studies Volume 32 Issue 2 ...

  10. INFRARED AND RAMAN SPECTROSCOPIC STUDY OF ION ...

    African Journals Online (AJOL)

    Infrared and Raman spectroscopy techniques have been used to study the ionic interactions of strontium(II) and barium(II) with thiocyanate ion in liquid ammonia. A number of bands were observed in both n (CN) and n (CS) regions of infrared and Raman spectra and these were assigned to 1:1 contact ion pair, ...

  11. PREPARATION, SPECTROSCOPIC STUDIES AND X-RAY ...

    African Journals Online (AJOL)

    These complexes have been characterized by analysis, molar conductance, magnetic measurements, infrared spectral studies and X-ray diffraction. The analytical data showed 1:3 (metal:ligand) stoichiometry. Molar conductance measurements in dmf indicate 1:3 electrolytes in all cases. Magnetic moment values are close ...

  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

    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.

  14. 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.

  15. 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

  16. 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.

  17. 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

  18. 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, ...

  19. Tongue Images Classification Based on Constrained High Dispersal Network

    Directory of Open Access Journals (Sweden)

    Dan Meng

    2017-01-01

    Full Text Available Computer aided tongue diagnosis has a great potential to play important roles in traditional Chinese medicine (TCM. However, the majority of the existing tongue image analyses and classification methods are based on the low-level features, which may not provide a holistic view of the tongue. Inspired by deep convolutional neural network (CNN, we propose a novel feature extraction framework called constrained high dispersal neural networks (CHDNet to extract unbiased features and reduce human labor for tongue diagnosis in TCM. Previous CNN models have mostly focused on learning convolutional filters and adapting weights between them, but these models have two major issues: redundancy and insufficient capability in handling unbalanced sample distribution. We introduce high dispersal and local response normalization operation to address the issue of redundancy. We also add multiscale feature analysis to avoid the problem of sensitivity to deformation. Our proposed CHDNet learns high-level features and provides more classification information during training time, which may result in higher accuracy when predicting testing samples. We tested the proposed method on a set of 267 gastritis patients and a control group of 48 healthy volunteers. Test results show that CHDNet is a promising method in tongue image classification for the TCM study.

  20. Moessbauer spectroscopic study of half-Heusler compounds

    Energy Technology Data Exchange (ETDEWEB)

    Ksenofontov, V., E-mail: v.ksenofontov@uni-mainz.de; Kroth, K.; Reiman, S.; Casper, F.; Jung, V. [Johannes Gutenberg Universitaet, Institut fuer Anorganische Chemie und Analytische Chemie (Germany); Takahashi, M.; Takeda, M. [Toho University, Department of Chemistry, Faculty of Science (Japan); Felser, C. [Johannes Gutenberg Universitaet, Institut fuer Anorganische Chemie und Analytische Chemie (Germany)

    2006-02-15

    The family of half-Heusler compounds offers a variety of half-metallic ferromagnetic materials. We have applied the Moessbauer spectroscopy to study the atomic order, local surroundings and hyperfine fields to several half-Heusler compounds. {sup 121}Sb Moessbauer study of the compound CoMnSb revealed the presence of two nonequivalent antimony positions in the elementary cell and enabled to identify the structure. {sup 119m}Sn, {sup 155}Gd and {sup 197}Au Moessbauer spectroscopic studies were used to characterize the properties of ferromagnetic granular material based on the half-Heusler ferromagnet MnAuSn in the antiferromagnetic GdAuSn matrix.

  1. 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.

  2. 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.

  3. 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.

  4. A photometric and spectroscopic study of BX Andromedae

    Science.gov (United States)

    Bell, S. A.; Rainger, P. P.; Hilditch, R. W.; Hill, G.

    1990-05-01

    A spectroscopic and photometric study of the late-type contact binary BX And is presented. Three V light curves have been obtained between 1985 and 1988 as well as the first radial-velocity data for this system during 1987. The first IR light curves in the J and K pass-bands are also presented. A full analysis of these data and two other light curves obtained in 1976 and 1981/1982 are given which suggest that BX And is a marginal-contact binary with a hot spot on the secondary component which is approximately 1200 K hotter than the surrounding photosphere and approximately 72 deg in diameter covering 20 percent of the star.

  5. A photometric and spectroscopic study of BX Andromedae

    Energy Technology Data Exchange (ETDEWEB)

    Bell, S.A.; Rainger, P.P.; Hilditch, R.W. (Saint Andrews Univ. (UK). Observatory); Hill, G. (Dominion Astrophysical Observatory, Victoria, BC (Canada))

    1990-05-15

    We present a spectroscopic and photometric study of the late-type contact binary BX And. Three V light curves have been obtained between 1985 and 1988 as well as the first radial-velocity data for this system during 1987. The first infrared light curves in the J and K pass-bands are also presented. A full analysis of these data and two other light curves obtained in 1976 and 1981/1982 are given which suggest that BX And is a marginal-contact binary with a hot spot on the secondary component which is approximately 1200 K hotter than the surrounding photosphere and approximately 72deg in diameter covering 20 per cent of the star. (author).

  6. Spectroscopic Studies of Atmospheric Radical-Radical Reactions

    Science.gov (United States)

    Okumura, Mitchio

    2004-03-01

    The reactions of trace free radicals largely determine the chemical composition of gas phase species in the atmosphere. Reactions between pairs of radicals are very important, but exhibit a high degree of complexity; fundamental studies have revealed the importance of multiple wells, adduct formation, chaperone effects, and nonadiabatic coupling among potential energy surfaces. We have investigated the spectra, kinetics, and dynamics of a number of radical-radical reactions using infrared cavity ringdown, FM diode laser, and action spectroscopic methods. New results will be presented on peroxynitrous acid, HOONO, a minor but significant channel in the OH + NO2 + M reaction, a major sink for HOx and NOx radicals in polluted tropospheric air. These experiments lead to a detailed understanding of HOONO formation and kinetics under thermal conditions. Additional work on peroxyl radical spectroscopy and chemistry, including the role of hydrogen-bonded adducts, will also be discussed.

  7. 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.

  8. 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.

  9. Spectroscopic Study of Low Mass Members of NGC 2244

    Science.gov (United States)

    Alty, Michelle; Ybarra, Jason E.; Román-Zúñiga, Carlos G.; Lada, Elizabeth A.

    2017-01-01

    The results of a near-infrared spectroscopic study of low-mass stars in open cluster NGC 2244 are presented. JH spectra of the stars were obtained using the FLAMINGOS instrument at KPNO. To determine cluster membership, we used Spitzer Space Telescope mid-infrared photometry along with X-ray detections from the Chandra X-ray Observatory. The stars were spectral typed using absorption line ratios and spectral shapes. The stars were then plotted on an H-R diagram along with theoretical isochrones. We discuss these results in context of cluster evolution in the Rosette Molecular Complex. Work supported, in part, by the Dr. John W. Martin Summer Science Research Institute at Bridgewater College.

  10. 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.

  11. High dispersity of carbon nanotubes diminishes immunotoxicity in spleen.

    Science.gov (United States)

    Lee, Soyoung; Khang, Dongwoo; Kim, Sang-Hyun

    2015-01-01

    From the various physiochemical material properties, the chemical functionalization order of single-walled carbon nanotubes (swCNTs) has not been considered as a critical factor for modulating immunological responses and toxicological aspects in drug delivery applications. Although most nanomaterials, including carbon nanotubes, are specifically accumulated in spleen, few studies have focused on spleen immunotoxicity. For this reason, this study demonstrated that the dispersity of swCNTs significantly influenced immunotoxicity in vitro and in vivo. For cytotoxicity of swCNTs, MTT assay, reactive oxygen species production, superoxide dismutase activity, cellular uptake, and confocal microscopy were used in macrophages. In the in vivo study, female BALB/c mice were intravenously administered with 1 mg/kg/day of swCNTs for 2 weeks. The body weight, organ weight, hematological change, reverse-transcription polymerase chain reaction, and lymphocyte population were evaluated. Different orders of chemical functionalization of swCNTs controlled immunotoxicity. In short, less-dispersed swCNTs caused cytotoxicity in macrophages and abnormalities in immune organs such as spleen, whereas highly dispersed swCNTs did not result in immunotoxicity. This study clarified that increasing carboxyl groups on swCNTs significantly mitigated immunotoxicity in vitro and in vivo. Our findings clarified the effective immunotoxicological factors of swCNTs by increasing dispersity of swCNTs and provided useful guidelines for the effective use of nanomaterials.

  12. 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…

  13. Spectroscopic and DFT study of 3-quinolyl-α-aminophosphonates

    Science.gov (United States)

    Juribašić, Marina; Tušek-Božić, Ljerka

    2009-04-01

    Spectroscopic and DFT study of two types of 3-quinolyl-α-aminophosphonate derivatives obtained by one-pot microwave-assisted synthesis of quinoline-3-carboxaldehyde and aniline as well as 3-aminoquinoline and benzaldehyde, respectively, with diethyl phosphite, have been described. Besides the diethyl [α-anilino- N-(3-quinolylmethyl)]phosphonate ( 1) and diethyl [α-(3-quinolylamino)- N-benzyl]phosphonate ( 4) as the main reaction products, in both cases some unexpected monoester phosphonate derivatives were obtained as the by-products. In the first case along with diester 1, its corresponding monoethyl ester ( 2) and one monoethyl dihydrophosphonate-phosphate derivative ( 3) were formed, while in the second case diester 4 and a hydrogen phosphonamidate ( 5) were isolated. All quinoline-based α-aminophosphonates ( 1- 5) have been characterized by IR spectroscopy, and the results obtained are compared and discussed with those obtained by the NMR studies. Combining experimental IR, 1H and 13C NMR spectra with DFT calculations, most intensive IR spectral bands of diesters 1 and 4, along with 1H and 13C NMR resonances of 1, 2 and 4 derivatives, were assigned.

  14. 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

  15. 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.

  16. 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. Copyright © 2011 Elsevier B.V. All rights reserved.

  17. 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. Copyright © 2014 Elsevier B.V. All rights reserved.

  18. 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

    2016-12-05

    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 488nm and 785nm 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. Copyright © 2016 Elsevier B.V. All rights reserved.

  19. 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.

  20. Spectroscopic study of JT-60U divertor plasma

    Energy Technology Data Exchange (ETDEWEB)

    Kubo, Hirotaka; Higashijima, Satoshi; Takenaga, Hidenobu; Shimizu, Katsuhiro; Sugie, Tatsuo; Suzuki, S.; Sakasai, Akira; Asakura, Nobuyuki [Japan Atomic Energy Research Inst., Naka, Ibaraki (Japan). Naka Fusion Research Establishment; Kumagai, A. [Plasma Research Center, Tsukuba Univ., Ibaraki (Japan)

    2000-01-01

    Particle behavior in the JT-60U divertor plasmas has been studied spectroscopically. Doppler profiles of the D{alpha} line have been investigated for understanding of atomic and molecular processes in deuterium particle recycling and D{alpha} line emission. Near the divertor plates, dissociative excitation from deuterium molecules and molecular ions plays an important role for the line emission. By investigation of spectral profiles of the He I line (667.8 nm), Doppler broadening due to elastic scattering by protons has been found. It is estimated that the penetration probability of the helium atoms from the divertor plates to the main plasma and the helium atom flux to the gap for pumping increase by 30% due to the elastic scattering. Intensity distribution of the CD band (around 430.5 nm) has been compared between the W-shaped divertor with a dome in the private flux region and the previous open one. The dome prevents the upstream transport of hydrocarbon impurity produced by chemical sputtering. (author)

  1. Spectroscopic Studies of Dehydrogenation of Ammonia Borane in Carbon Cryogel

    Energy Technology Data Exchange (ETDEWEB)

    Sepehri, Saghar; Feaver, Aaron M.; Shaw, Wendy J.; Howard, Christopher J.; Zhang, Qifeng; Autrey, Thomas; Cao, Guozhong

    2007-12-27

    The reaction pathways leading to the thermal decomposition of solid state ammonia borane (AB) incorporated in carbon cryogels (CC) have been studied by spectroscopic methods. The time dependent thermal decomposition was followed by in situ 11B NMR and showed a significant increase in hydrogen release kinetics. Both 11B NMR and Fourier Transform Infrared Spectroscopy (FTIR) show new reaction products formed in the thermal decomposition of AB-CC that are assigned to reactions with surface oxygen groups. The results indicate that incorporation of AB in CC enhance kinetics due to reactions with residual surface-bound oxygen functional groups. The formation of new products with surface-O-B bonds is consistent with the greater reaction exothermicity observed when hydrogen is released from AB-CC materials. Scanning electron microscopy (SEM) shows different morphology of AB in ammonia borane – carbon cryogel (AB-CC) nanocomposite as compared to neat AB. Support for this work is provided by NSF (DMR-0605159), WTC, and EnerG2 LLC as well as the DoE Center of Excellence in Chemical Hydrogen Storage funded by the DOE H2 Program. FTIR experiments were performed in Professor Zhang’s lab in MSE department at UW. Part of this research was performed in the William R. Wiley Environmental Molecular Sciences Laboratory, located at the Pacific Northwest National Laboratory, which is operated by the Battelle for the U.S. Department of Energy.

  2. Deformed shell model studies of spectroscopic properties of 64 Zn ...

    Indian Academy of Sciences (India)

    2014-04-05

    Apr 5, 2014 ... After ensuring that DSM gives good description of the spectroscopic properties of low-lying levels in these two nuclei considered, nuclear transition matrix elements (NTME) for the neutrinoless positron double beta decay (0 + and 0 +EC) of 64Zn are calculated. The two-neutrino positron double beta ...

  3. Spectroscopic Tools for Quantitative Studies of DNA Structure and Dynamics

    DEFF Research Database (Denmark)

    Preus, Søren

    The main objective of this thesis is to develop quantitative fluorescence-based, spectroscopic tools for probing the 3D structure and dynamics of DNA and RNA. The thesis is founded on six peer-reviewed papers covering mainly the development, characterization and use of fluorescent nucleobase...

  4. AC impedance and dielectric spectroscopic studies of Mg ion ...

    Indian Academy of Sciences (India)

    Abstract. Polyvinyl alcohol (PVA)–polyethylene glycol (PEG) based solid polymer blend electrolytes with magne- sium nitrate have been prepared by the solution cast technique. Impedance spectroscopic technique has been used, to characterize these polymer electrolytes. Complex impedance analysis was used to ...

  5. Spectroscopic and antimicrobial studies of polystyrene films under ...

    Indian Academy of Sciences (India)

    Home; Journals; Pramana – Journal of Physics; Volume 70; Issue 5. Spectroscopic ... The present investigation is centered on the antifungal and antibacterial activities involved in the film surface. Subsequently ... S Parab1. Department of Physics, University Institute of Chemical Technology, Matunga, Mumbai 400 019, India ...

  6. AC impedance and dielectric spectroscopic studies of Mg 2 ion ...

    Indian Academy of Sciences (India)

    Polyvinyl alcohol (PVA)–polyethylene glycol (PEG) based solid polymer blend electrolytes with magnesium nitrate have been prepared by the solution cast technique. Impedance spectroscopic technique has been used, to characterize these polymer electrolytes. Complex impedance analysis was used to calculate bulk ...

  7. A spectroscopic study of anomalous stellar populations in M67

    Science.gov (United States)

    McGahee, Courtney Elizabeth

    A population of stars exists in the old, open cluster M67, whose photometry, color magnitude diagram locations and associated evolutionary states cannot be explained by current, standard single star evolution theory. These stars are often referred to as "yellow straggler" stars. Yellow stragglers have been identified in multiple star clusters suggesting that these stars constitute a real population. Additionally, according to independent studies, at least some of the yellow straggler stars in M67 are likely cluster members. Therefore, cluster non-membership is not a sufficient explanation for the observed anomalous photometry of these stars. It is possible that the yellow stragglers occupy their precarious color magnitude diagram positions as a result of the evolution of mass transfer blue straggler stars. These are stars which have been formed by Roche Lobe overflow mass transfer in close binary systems. If this the case for the yellow stragglers, it is hypothesized that they could potentially exhibit two spectroscopic characteristics that can be indicative of this type of mass transfer system. Specifically, variable radial velocities can be used to indicate that the yellow stragglers exist in binary systems and enhancements of s-process elements in yellow stragglers can indicate Roche Lobe overflow mass transfer from a once asymptotic giant branch star which has since evolved into a white dwarf. This dissertation details the radial velocity survey and the chemical abundance analysis that have been conducted to investigate the yellow stragglers with regard to this hypothesis. The radial velocity survey revealed that eight of the ten yellow stragglers studied exhibit variable radial velocities indicating that the yellow straggler population of M67 possess a high binary frequency. However, the chemical abundance analysis revealed that none of the yellow stragglers exhibited enhancements of the s-process elements Y and Ba. Therefore, a history which involves Roche

  8. Spectroscopic Tools for Quantitative Studies of DNA Structure and Dynamics

    DEFF Research Database (Denmark)

    Preus, Søren

    The main objective of this thesis is to develop quantitative fluorescence-based, spectroscopic tools for probing the 3D structure and dynamics of DNA and RNA. The thesis is founded on six peer-reviewed papers covering mainly the development, characterization and use of fluorescent nucleobase anal...... analogues. In addition, four software packages is presented for the simulation and quantitative analysis of time-resolved and steady-state UV-Vis absorption and fluorescence experiments.......The main objective of this thesis is to develop quantitative fluorescence-based, spectroscopic tools for probing the 3D structure and dynamics of DNA and RNA. The thesis is founded on six peer-reviewed papers covering mainly the development, characterization and use of fluorescent nucleobase...

  9. NMR spectroscopic study of organic phosphate esters coprecipitated with calcite

    Science.gov (United States)

    Phillips, Brian L.; Zhang, Zelong; Kubista, Laura; Frisia, Silvia; Borsato, Andrea

    2016-06-01

    Organic phosphorus incorporated in calcite during laboratory precipitation experiments and in natural cave deposits was investigated by solid-state NMR spectroscopy. For calcite precipitated in the presence of organic phosphoesters of varying size and functionality, solid-state 31P{1H} CP/MAS NMR shows that the phosphoesters were incorporated intact into the solid. Systematic changes in the 31P NMR chemical shift of the phosphate group were observed between the solid phosphoester and that incorporated in the solid precipitate, yielding 31P NMR chemical shifts of the coprecipitates in the range of +1.8 to -2.2 ppm. These chemical shifts are distinct from that of similarly prepared calcite coprecipitated with inorganic phosphate, 3.5 ppm. Only minor changes were noted in the phosphoester 31P chemical shift anisotropy (CSA) which suggests no significant change in the local structure of the phosphate group, which is dominated by C-O-P bonding. Close spatial proximity of the organic phosphate group to calcite structural components was revealed by 31P/13C rotational echo double resonance (REDOR) experiments for coprecipitates prepared with 13C-labeled carbonate. All coprecipitates showed significant 31P dephasing effects upon 13C-irradiation, signaling atomic-scale proximity to carbonate carbon. The dephasing rate for smaller organophosphate molecules is similar to that observed for inorganic phosphate, whereas much slower dephasing was observed for larger molecules having long and/or bulky side-chains. This result suggests that small organic molecules can be tightly enclosed within the calcite structure, whereas significant structural disruption required to accommodate the larger organic molecules leads to longer phosphate-carbonate distances. Comparison of 31P NMR spectroscopic data from the synthetic coprecipitates with those from calcite moonmilk speleothems indicates that phosphorus occurs mainly as inorganic orthophosphate in the natural deposits, although small

  10. Spectroscopic and structural studies of strongly correlated oxides

    Science.gov (United States)

    Mannella, Norman

    2003-07-01

    This dissertation has involved the study of the electronic and crystal structures of strongly correlated oxides by means of a unique combination of several soft x-ray spectroscopies that are currently available at third generation synchrotron facilities. As the major topic, we present temperature-dependent data obtained from single crystals of colossal magnetoresistive manganites of composition La 1-xSrxMnO3 (LSMO, x = 0.3--0.4) using core and valence level photoemission, near edge x-ray absorption, x-ray emission, resonant inelastic x-ray scattering, and x-ray extended fine structure spectroscopies. A dramatic and reversible change of the electronic structure is observed on crossing the Curie temperature, including a significant increase of the local Mn spin moment by about one Bohr magneton and corresponding charge transfer/localization to the manganese atom, while the EXAFS data show signatures typical of Jahn-Teller distortions (JTDs). The charge localization onto the Mn atom concomitant with local JTDs at high temperature provides strong evidence for a direct detection of lattice polaron formation that could possibly lead also to ferromagnetic clusters in the metallic paramagnetic state. These results thus challenge the long-standing belief of some authors that the LSMO compounds are canonical double-exchange (DE) systems, described by the DE model alone and without the need to be supplemented by other more complex mechanism such as polaron formation and phase separation. Our results suggest that the presence of polarons above the Curie temperature, as well as microscopic tendencies toward phase separation, are general defining characteristics of all of the CMR materials, thus bringing unity to their theoretical description. We also present experimental and theoretical results related to multi-atom resonant photoemission (MARPE), a newly discovered spectroscopic effect in which the photoelectron intensity from a core level on one atom is influenced by a core

  11. Support the Design of Improved IUE NEWSIPS High Dispersion Extraction Algorithms: Improved IUE High Dispersion Extraction Algorithms

    Science.gov (United States)

    Lawton, Pat

    2004-01-01

    The objective of this work was to support the design of improved IUE NEWSIPS high dispersion extraction algorithms. The purpose of this work was to evaluate use of the Linearized Image (LIHI) file versus the Re-Sampled Image (SIHI) file, evaluate various extraction, and design algorithms for evaluation of IUE High Dispersion spectra. It was concluded the use of the Re-Sampled Image (SIHI) file was acceptable. Since the Gaussian profile worked well for the core and the Lorentzian profile worked well for the wings, the Voigt profile was chosen for use in the extraction algorithm. It was found that the gamma and sigma parameters varied significantly across the detector, so gamma and sigma masks for the SWP detector were developed. Extraction code was written.

  12. 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.

  13. Photometric and Spectroscopic studies of Ap star Cyg V1584

    Directory of Open Access Journals (Sweden)

    D. M. Z Jassur

    2001-06-01

    Full Text Available   UBV photometric observations of Ap star Cyg V1584 have been presented. To find the rotational period of the star, a sinusoidal wave function has been fitted to the noramal points of UBV filters. Assuming that a circular hot spot located at the magnetic pole of the star is responsible for the observed light variations, both physical an geometrical parameters of the spot have been determined. Finally, the angle between the magnetic and the rotational axis has been calculated from combining the spectroscopic and photometric data and the magnetic structure of the star has been discussed.

  14. Spectroscopic Studies On Some Methylphosphonothioic Diamides And Related Compounds

    OpenAIRE

    Ibrahim, E. H. M. [عز الدين حرب محمد ابراهيم; Nour, E. M.; Alnaimi, I. S.

    1987-01-01

    A series of methylphosphonothioic diamides MrP (S) (NHR)., ( R = Mr, pr' and Bu') and some related compounds viz, PhP(S)(NHBu)a ,P1^P(S) ( NHCHJ'h ) arc preparpd and their infrared, n.m.r. and mass spectra arc- recorded. The V(P=S), M(P—C) and V(P—N) values are determined in each case and indicate very little effect of the substituents on these bond vibrations. On the bases of 'H, ^C and ^P n.m.r. spectroscopic data it was shown that the spectra of all diamides agree with the expected structu...

  15. Spectroscopic study on the stability of morin in aqueous solution

    Energy Technology Data Exchange (ETDEWEB)

    Bark, Ki Min [Dept. of Chemical Education and Research Institute of Life Science, Gyeongsang National University, Chinju (Korea, Republic of); Im, Seo Eun; Seo, Jung Ja; Park, Ok Hyun; Park, Hyoung Ryun [Dept. of Chemistry, Chonnam National University, Gwangju (Korea, Republic of); Park, Chul Ho [Dept. of Cosmetic Science, Nambu University, Gwangju (Korea, Republic of)

    2015-02-15

    Morin (3,2,4,5,7-pentahydroxyflavone) is a flavonol conjugated to a resorcinol moiety at the C-2 position, different from many other flavonoids. The UV–vis spectrum of morin in neat water reveals two major absorption bands with maxima at 265 and 387 nm. The substance is stable in acidic solution and neat water. However, its absorption maximum at 387 nm continuously shifts to longer wavelengths and new peaks appeared at wavelengths of 312 nm with increasing pH of the solution. The shape of the absorption spectrum of morin depends on the storage time at a given pH, indicating the occurrence of other successive chemical reactions. The fluorescence spectroscopic results also prove that new conjugated double bonds are formed in the deaerated basic solution at the initial state and decompose with time. This behavior indicates that morin is very unstable, and therefore its decomposition occurs by a sequence of multistep reactions in basic solution. Probable reaction pathways for the reaction are suggested based on the spectroscopic results.

  16. Structural and spectroscopic studies of a commercial glassy carbon

    Science.gov (United States)

    Parker, Stewart F.; Imberti, Silvia; Callear, Samantha K.; Albers, Peter W.

    2013-12-01

    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.

  17. Jarosite occurrence in the Deccan Volcanic Province of Kachchh, western India: Spectroscopic studies on a Martian analog locality

    National Research Council Canada - National Science Library

    Bhattacharya, Satadru; Mitra, Souvik; Gupta, Saibal; Jain, Nirmala; Chauhan, Prakash; Parthasarathy, G; Ajai

    2016-01-01

    .... Here we report an analog terrestrial locality hosting jarosite from Matanumadh, Kachchh, western India, using detailed spectroscopic studies on weathered basalts of the Deccan Volcanic Province...

  18. 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.

  19. Structural and spectroscopic studies of a model for catechol oxidase.

    Science.gov (United States)

    Smith, Sarah J; Noble, Christopher J; Palmer, Randahl C; Hanson, Graeme R; Schenk, Gerhard; Gahan, Lawrence R; Riley, Mark J

    2008-05-01

    A binuclear copper complex, [Cu2(BPMP) (OAc)2][ClO4] x H2O, has been prepared using the binucleating ligand 2,6-bis[bis(pyridin-2-ylmethylamino)methyl]-4-methylphenol (H-BPMP). The X-ray crystal structure reveals the copper centers to have a five-coordinate square pyramidal geometry, with the acetate ligands bound terminally. The bridging phenolate occupies the apical position of the square-based pyramids and magnetic susceptibility, electron paramagnetic resonance (EPR) and variable-temperature variable-field magnetic circular dichroism (MCD) measurements indicate that the two centers are very weakly antiferromagnetically coupled (J = -0.6 cm(-1)). Simulation of the dipole-dipole-coupled EPR spectrum showed that in solution the Cu-O-Cu angle was increased from 126 degrees to 160 degrees and that the internuclear distance was larger than that observed crystallographically. The high-resolution spectroscopic information obtained has been correlated with a detailed ligand-field analysis to gain insight into the electronic structure of the complex. Symmetry arguments have been used to demonstrate that the sign of the MCD is characteristic of the tetragonally elongated environment. The complex also displays catecholase activity (k(cat) = 15 +/- 1.5 min(-1), K(M) = 6.4 +/- 1.8 mM), which is compared with other dicopper catechol oxidase models.

  20. Elastic properties and spectroscopic studies of Na2O–ZnO–B2O3 ...

    Indian Academy of Sciences (India)

    Unknown

    Abstract. 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.

  1. A Spectroscopic Study of the Close Binary AG Virginis

    Directory of Open Access Journals (Sweden)

    Ho-Il Kim

    2005-12-01

    Full Text Available We performed a new high-resolution spectroscopy of AG Vir for 4 nights from 25 March 2004 using the BOES (Bohyunsan Optical Echelle Spectrograph attached to the 1.8-m reflector at Bohyunsan Optical Astronomy Observatory, and obtained a total of 59 spectra where all orbital phases are covered. To get the radial velocities of the binary system, both method of the CCF (Cross-Correlation Functionand the BF (Broadening Function were applied to the analysis of all the observed spectra. From these, the CCF could calculate the radial velocities of the primary star alone, while the BF could determine those of the primary and the secondary components. New absolute dimensions were deduced with the combination of our spectroscopic orbital elements (K1=90.5km/s-1 K2=258.8 and the photometric solutions of Bell, Rainger, & Hilditch (1990: M1=1.99 M⊙, M2=0.62 M⊙, R1=2.21 R⊙, R2=1.36 R⊙, L1=13.17 L⊙, and L2= 3.47 L⊙. Our absolute parameters are larger and brighter than those derived from Bell, Rainger, & Hilditch (1990. We re-analyzed all the previous radial-velocity curves of AG Vir and, as a result, can see that its system velocity scatters largely up to ± 8km/s. However, we, at present, cannot determine this as the light-time effect due to the third body, which was suggested as a cause of the orbital period changes by Qian (2001.

  2. 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.

  3. Spectroscopic study of 2-methylindole and 3-methylindole: Solvents interactions and DFT studies

    Science.gov (United States)

    Popoola, Saheed A.

    2018-01-01

    The interaction between the 2- and 3-methylindole derivatives has been studied using spectroscopic technique and molecular modeling. Solvent polarity was found to play a great role in the interaction with acetonitrile showing greatest interaction with indole derivatives but less hydrogen bonding contribution. Good agreement was found between the models used for the analysis of experimental data and the theoretical calculations. Moreover, on the part of the quenching, benzonitrile was found to be better quencher over chlorobenzene, with 3-methylindole giving higher dynamic quenching constants.

  4. 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

  5. Conformational Heterogeneity of Methyl 4-Hydroxycinnamate: A Gas-Phase UV-IR Spectroscopic Study

    NARCIS (Netherlands)

    Tan, E.M.M.; Amirjalayer, S.; Smolarek, S.; Vdovin, A.; Rijs, A.M.; Buma, W.J.

    2013-01-01

    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

  6. A comparative study of the spectroscopic features of the low-lying ...

    Indian Academy of Sciences (India)

    Home; Journals; Journal of Chemical Sciences; Volume 122; Issue 2. A comparative study of the spectroscopic features ... Both of them are having bent ground state (1A1) equilibrium geometries, but there is a huge difference (∼ 1.93 eV) between their energy barrier to linearity. Their first two excited states are found to be ...

  7. 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.

  8. Spectroscopic and transport studies of Cu ion doped in (40 – x)Li2O ...

    Indian Academy of Sciences (India)

    Unknown

    BiO3] ... Preparation; (40 – x)Li2O–xLiF–60Bi2O3 glasses; spectroscopic and transport studies. 1. Introduction. The need to develop efficient ..... probe ion, it may be responsible for the change in local environment of the probe ion (Cu2+). The IR ...

  9. 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. Copyright © 2015 Elsevier B.V. All rights reserved.

  10. Spectroscopic and antimicrobial studies of polystyrene films under ...

    Indian Academy of Sciences (India)

    microorganisms such as bacteria and yeast were used. Untreated PS films show very fast rate of growth of bacteria within few hours. The study involves developments of polymer surfaces with bacterial growth and further studies after giving antibacterial treatment such as plasma treatment. Major emphasis has been given to ...

  11. 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.

  12. Spectroscopic studies of oligodiacetylenes in solution and polymer film

    NARCIS (Netherlands)

    Hendrikx, C.C.J.; Polhuis, M.; Pul-Hootsen, A.; Koehorst, R.B.M.; Hoek, van A.; Zuilhof, H.; Sudhölter, E.J.R.

    2005-01-01

    The photophysical properties of a series of monomeric, dimeric and trimeric oligodiacetylenes (ODAs; oligoenynes) bearing trimethylsilyl, t-butyl and n-octyl end-capping substituents were studied in solution and in a polymer film. Emission studies show a significant emission of oligodiacetylenes in

  13. 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.

  14. 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.

  15. 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.

  16. Spectroscopic and Raman excitation profile studies of 3-benzoylpyridine

    Science.gov (United States)

    Sett, Pinaky; Datta, Shirsendu; Chowdhury, Joydeep; Ghosh, Manash; Mallick, Prabal Kumar

    2017-07-01

    In the present work IR, UV absorption and Raman spectra including Raman excitation profiles and structure of 3-benzoyl pyridine have been investigated. Detailed studies on the vibrational and electronic properties of the molecule have been carried out. All these studies are aided with valuable quantum chemical calculations. The structural changes encountered on excitation to the low lying excited states have been investigated. Theoretical profiles determined by the sum-over-states method based on pertinent Franck-Condon and Herzberg-Teller terms have satisfactorily simulated the experimentally measured relative Raman intensities and these are also in compliance with the structural changes and potential energy distributions.

  17. 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.

  18. Molecular interactions in ethyl acetate-chlorobenzene binary solution: Dielectric, spectroscopic studies and quantum chemical calculations

    Science.gov (United States)

    Karthick, N. K.; Kumbharkhane, A. C.; Joshi, Y. S.; Mahendraprabu, A.; Shanmugam, R.; Elangovan, A.; Arivazhagan, G.

    2017-05-01

    Dielectric studies using Time Domain Reflectometry method has been carried out on the binary solution of Ethyl acetate (EA) with Chlorobenzene (CBZ) over the entire composition range. Spectroscopic (FTIR and 13C NMR) signatures of neat EA, CBZ and their equimolar binary solution have also been recorded. The results of the spectroscopic studies favour the presence of (CBZ) Csbnd H ⋯ Odbnd C (EA), (EA) methylene Csbnd H ⋯ π electrons (CBZ) and (EA) methyl Csbnd H ⋯ Cl (CBZ) contacts which have been validated using quantum chemical calculations. Dimerization of CBZ has been identified. Presence of β-clusters has been identified in all the solutions. Although EA and CBZ molecules have nearly equal molar volumes, CBZ molecules experience larger hindrance for the rotation than EA molecules. Very small excess dielectric constant (εE) values may be correlated with weak heteromolecular forces and/or closed heteromolecular association.

  19. Spectroscopic studies of terrestrial impact materials: Preparation for Popigai expedition

    Science.gov (United States)

    Evdokimova, N. A.; Rodin, A. V.; Masaitis, V. L.; Timofeev, I. S.; Roste, O. Z.; Korablev, O. I.; Dolnikov, G. G.

    2011-10-01

    Terrestrial craters give us an excellent opportunity of direct analisys as opposed to craters out of the E arth. However, on the Earth there are only few sites where traces of strong impacts event could be studied in the fi eld. The traces of ancient impacts are better preserved in the frozen subsoil at subpolar latitudes. One of such sites is Popigai crater, located in subpolar Siberia, Russia, presumably caused by a giant impactor 35 Ma ago. This astrobleme gives a good chance to observe in situ the asteroid crater, impact materials and other consequenses of great energy deposition. T he crater was thoroughly studied during last few decades due to impact diamond inventories associated with it [1]. However a number of problems remain unresolved and wait for further studies: the physics and chemistry of impactites and impact breccias; mineral components with metamorphic rocks affected by great shock and impactites; material ejecta; structural forms invoked by crater formation; problems of remote sensing studies and problems related to comparative planetology. In the framework o f Europlanet program, we plan the expedition to Popigai site scheduled to 2012.

  20. Fluorescence spectroscopic studies on binding of a flavonoid ...

    Indian Academy of Sciences (India)

    Binding of quercetin to human serum albumin (HSA) was studied and the binding constant measured by following the red-shifted absorption spectrum of quercetin in the presence of HSA and the quenching of the intrinsic protein fluorescence in the presence of different concentrations of quercetin. Fluorescence lifetime ...

  1. SYNTHESIS, MAGNETIC AND SPECTROSCOPIC STUDIES of Ni(II ...

    African Journals Online (AJOL)

    Preferred Customer

    All the complexes were characterized by elemental analysis, molar conductivity, TGA, UV-Vis and FT-IR spectral studies. ... Infrared spectra were obtained using KBr discs (4000-400 cm-1) on Perkin-Elmer FT-IR spectrometer. ... g, 0.8 mmol) was added to 50 mL of an aqueous solution of the metal salts with three drops of.

  2. Spectrochemistry of Solutions: A Vibrational Spectroscopic Study of ...

    African Journals Online (AJOL)

    Ion pairing and upper stage transition of magnesium (II) and calcium (II) with thiocyanate ion has been studied by Infrared and Raman spectroscopy. A complete picture of species present in thiocyanate solutions has been established. The spectral profile consists of five thiocyanate species namely; a triple-ion, [SCN - M ...

  3. Infrared absorption spectroscopic study of Nd substituted Zn–Mg ...

    Indian Academy of Sciences (India)

    Unknown

    Department of Electronics, Shankarrao Mohite Mahavidyalaya, Akluj District, Solapur 413 101, India. †Department of Electronics, Shivaji University, Kolhapur 416 004, India. MS received 13 November 2001; revised 20 ..... tic study of Nd3+ substituted Zn–Mg ferrites, Ph. D. Thesis,. Shivaji University, Kolhapur. Ladgaonkar ...

  4. Comparative study of spectroscopic properties of the low-lying ...

    Indian Academy of Sciences (India)

    due to the substitutions by methyl (II), isopropyl (III) and fluoromethyl (IV) groups on nitrogen. Some theo- retical studies on PSB (I) have been earlier reported at different level of calculations. AM1/CISD, MP4, MRCI calculations have been carried out by Dobado and. Nonella,25 while MNDO-CI method has been applied.

  5. Spectroscopic Studies of the Electron Donor-Acceptor Interaction of ...

    African Journals Online (AJOL)

    Conformity with Beer\\'s law was evident over the concentration range 0.8 – 8.0 mg/100 ml of chloroquine phosphate; thus making it possible for an accurate quantitative determination of the drug. Conclusion: The studied complexation phenomenon formed a basis for the quantitative determination of both pure samples and ...

  6. FINDING EXTRATERRESTRIAL LIFE USING GROUND-BASED HIGH-DISPERSION SPECTROSCOPY

    Energy Technology Data Exchange (ETDEWEB)

    Snellen, I. A. G.; Le Poole, R.; Brogi, M.; Birkby, J. [Leiden Observatory, Leiden University, Postbus 9513, 2300-RA Leiden (Netherlands); De Kok, R. J. [SRON, Sorbonnelaan 2, 3584-CA Utrecht (Netherlands)

    2013-02-20

    Exoplanet observations promise one day to unveil the presence of extraterrestrial life. Atmospheric compounds in strong chemical disequilibrium would point to large-scale biological activity just as oxygen and methane do in the Earth's atmosphere. The cancellation of both the Terrestrial Planet Finder and Darwin missions means that it is unlikely that a dedicated space telescope to search for biomarker gases in exoplanet atmospheres will be launched within the next 25 years. Here we show that ground-based telescopes provide a strong alternative for finding biomarkers in exoplanet atmospheres through transit observations. Recent results on hot Jupiters show the enormous potential of high-dispersion spectroscopy to separate the extraterrestrial and telluric signals, making use of the Doppler shift of the planet. The transmission signal of oxygen from an Earth-twin orbiting a small red dwarf star is only a factor of three smaller than that of carbon monoxide recently detected in the hot Jupiter {tau} Booetis b, albeit such a star will be orders of magnitude fainter. We show that if Earth-like planets are common, the planned extremely large telescopes can detect oxygen within a few dozen transits. Ultimately, large arrays of dedicated flux-collector telescopes equipped with high-dispersion spectrographs can provide the large collecting area needed to perform a statistical study of life-bearing planets in the solar neighborhood.

  7. [Fourier transform infrared spectroscopic study of Coprinus comatus].

    Science.gov (United States)

    Zhou, Ji-Guo; Liu, Gang; Liu, Jian-Hong; Song, Ding-Shan; Shi, Yong-Ming

    2008-02-01

    In the paper, Fourier transform infrared (FTIR) spectroscopy was used to study the fruiting body of wild growing and cultivated Coprinus comatus and the cap of the mushroom before and after deliquescing into inky liquid. The results show that the infrared spectra of Coprinus comatus are mainly composed of the absorption bands of protein and polysaccharide. Remarkable differences are observed in the absorption bands of polysaccharide between the spectra of the wild growing and cultivated mushrooms, by which the wild growing and cultivated Coprinus comatus can be discriminated. It was also found that the absorption bands of polysaccharide become weaker obviously in the black-inky samples of deliquescing cap compared with the un-deliquescing cap, indicating that the polysaccharides in the cap of Coprinus comatus are transformed during the process of cap deliquescing into a black, inky liquid. The spectral results can offer useful information for a further study of Coprinus comatus.

  8. 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.

  9. Spectroscopic studies of model polar stratospheric cloud films

    Science.gov (United States)

    Tolbert, Margaret A.; Koehler, Birgit G.; Middlebrook, Ann M.

    1993-01-01

    Fourier transform infrared (FTIR) spectroscopy has been used to study nitric-acid/ice films representative of type I polar stratospheric clouds (PSCs). These studies reveal that in addition to amorphous nitric acid/ice mixtures, there are three stable stoichiometric hydrates of nitric acid: nitric-acid monohydrate (NAM), dihydrate (NAD), and trihydrate (NAT). We also observe two distinct crystalline forms of the trihydrate, which we denote alpha- and beta-NAT. These two forms appear to differ in their concentration of crystalline defects, but not in their chemical composition. In addition to probing the composition of type I PSCs, we have also used FTIR spectroscopy to study the interaction of HCl with model PSC films. In this work we find that for HCl pressures in the range 10 exp -5 to 10 exp -7 Torr, HCl is taken up by ice at 155 K to form a thin layer of HCl.6H2O. At 193 K, the uptake of HCl by ice was consistent with less than or equal to monolayer coverage. Uptake of HCl by alpha and beta-NAT at 175 K was also consistent with less than or equal to monolayer coverage.

  10. Spectroscopic Study of Haemoglobin Ligand Forms and Erythrocyte Membrane Dynamics at Alcohol Intoxication of White Rats

    OpenAIRE

    Dudok K.P.,; Moroz O.M.; Dudok T.; Vlokh I.; Vlokh R.

    2004-01-01

    The results of spectroscopic studies are presented for desoxy-, oxy-, carboxy-, sulf- and methhaemoglobins of white rats and their posterity under the conditions of a durable (1 to 6 months) alcohol intoxication. The changes in the dynamics of oxy- and methhaemoglobin are found for the animals having consumed 15%-ethanol during 1-4 months. It is also found that structural and functional properties of erythrocyte membranes have changed for the white rats that consumed ethanol during 4-6 months...

  11. Pb(II) binding to humic substances: an equilibrium and spectroscopic study

    OpenAIRE

    Orsetti, Silvia; Marco Brown, Jose Luis; Andrade, Estela M.; Molina,Fernando Víctor

    2016-01-01

    The binding of Pb(II) to humic acids is studied through an approach combining equilibrium and spectroscopic measurements. The methods employed are potentiometric and fluorometric titrations, fluorescence excitation−emission matrices (EEM) and IR spectroscopy. Potentiometric titration curves are analyzed using the NICA equations and an electrostatic model treating the humic particles as an elastic polyelectrolyte network. EEMs are analyzed using parallel factor analysis, decomposing the s...

  12. 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

  13. XAFS spectroscopic study of Ti coordination in garnet

    Energy Technology Data Exchange (ETDEWEB)

    Ackerson, Michael R.; Tailby, Nicholas D.; Watson, E. Bruce

    2017-01-01

    Titanium can be incorporated either tetrahedrally (IVTi) or octahedrally (VITi) in most silicate minerals. Ti K-edge X-ray absorption fine structure (XAFS) spectroscopy enables observation of Ti coordination in minerals and melts. In this study, XAFS is used to determine the coordination of Ti in synthetic and natural garnets. Garnets grown synthetically at eclogite- and granulite-facies conditions can contain several wt% TiO2, most of which is incorporated as VITi. This observation aligns with major element trends in these garnets. In natural garnets grown at lower temperatures and pressures, on the other hand, Ti is observed to occupy both the octahedral and tetrahedral sites in garnet—in some cases Ti is almost entirely fourfold coordinated. Combined with previous research (see Ackerson et al. 2017, this issue) on substitution mechanisms for VITi, the results of this study demonstrate that Ti is incorporated on two crystallographic sites in garnet by at least three primary substitution mechanisms. In both natural and synthetic garnets, there is a discernible increase in VITi content in garnet with increasing temperature and pressure, suggesting a significant role for these two parameters in determining Ti solubility. However, a continuous increase in VITi with increasing grossular content also suggests that the Ca content of the garnet plays a critical role.

  14. 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)

  15. 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.

  16. 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.

  17. 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.

  18. 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.

  19. Conformational analysis and vibrational spectroscopic studies on dapsone

    Science.gov (United States)

    Ildiz, Gulce Ogruc; Akyuz, Sevim

    2012-11-01

    In this study, the theoretical conformation analysis of free dapsone has been performed by single point energy calculations at both semi-empirical PM3 and DFT/B3LYP-3-21G theory levels and three stable conformers were determined. Both the IR and Raman spectra of the molecule in solid phase have been recorded. The IR intensities and harmonic vibrational wavenumbers of each conformer were calculated by DFT method at B3LYP/6-31++G(d,p) theory level. For the fundamental characterization, the total energy distribution (TED) calculations of the vibrational modes were done using parallel quantum mechanic solution program (SQM) and the fundamental modes were assigned. The theoretical results are in agreement with the experimental ones.

  20. In-beam spectroscopic studies of the 44S nucleus

    Science.gov (United States)

    Cáceres, L.; Sohler, D.; Grévy, S.; Sorlin, O.; Dombrádi, 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.; Podolyák, Zs.; Pougheon, F.; Poves, A.; Roussel-Chomaz, P.; Saint-Laurent, M. G.; Stanoiu, M.; Stefan, I.

    2012-02-01

    The structure of the 44S nucleus has been studied at GANIL through the one proton knock-out reaction from a 45Cl secondary beam at 42 A·MeV. The γ rays following the de-excitation of 44S were detected in flight using the 70 BaF2 detectors of the Château de Cristal array. An exhaustive γγ-coincidence analysis allowed an unambiguous construction of the level scheme up to an excitation energy of 3301 keV. The existence of the spherical 22+ state is confirmed and three new γ-ray transitions connecting the prolate deformed 21+ 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 44S.

  1. Identification and derivatization of selected cathinones by spectroscopic studies.

    Science.gov (United States)

    Nycz, Jacek E; Pazdziorek, Tadeusz; Malecki, Grzegorz; Szala, Marcin

    2016-09-01

    In this study we identified three novel hydrochloride salts of cathinones 2-(pyrrolidin-1-yl)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)pentan-1-one (1a) (TH-PVP), 2-(methylamino)-1-(2-methylphenyl)-1-propanone (1b) (2-MMC) and 1-(4-chlorophenyl)-2-(methylamino)propan-1-one (1c) (4-CMC). Their properties have been examined through combinations of GC-MS, IR, NMR, electronic absorption spectroscopy and single crystal X-ray diffraction method. NMR solution spectra showed readily diagnostic H-1 and C-13 signals from methyl, N-methyl and carbonyl groups. Additionally the use of thionation and amination reactions for identification of selected cathinones was presented. Copyright © 2016 Elsevier Ireland Ltd. All rights reserved.

  2. Spectroscopic studies and photodynamic actions of hypocrellin B in liposomes.

    Science.gov (United States)

    Yu, C; Chen, S; Zhang, M; Shen, T

    2001-05-01

    Hypocrellin B (HB), a lipid-soluble natural pigment of perylenequinone derivative, is considered as potential photosensitizer for photodynamic therapy. Liposomes loaded with HB can constitute a simple model system, appropriate for better understanding the photodynamic action of HB in vivo. The steady-state absorption and emission spectra, quantum yield and lifetime of fluorescence of HB incorporated into egg L-a-phosphatidyl-choline (EPC) liposome were examined. The photochemical properties (Type I and/or Type II) of HB have also been studied in aqueous dispersions of small unilamellar liposomes of EPC using electron paramagnetic resonance and spectrophotometric methods, respectively. The quantum yield of 1O2 generated by HB is ca 0.76 in chloroform solution and it did not change upon the incorporation of HB into liposomes of EPC. The superoxide anion radical was generated by the electron transfer from the anion radical of HB (HB.-) to oxygen. The disproportionation of O2.- can generate H2O2 and ultimately the highly reactive .OH via the Fenton reaction. It could be that the disproportionation proceeded too fast, so we could not detect O2.- directly in aqueous dispersions of liposome EPC. Moreover, the self-sensitized photooxygenation of HB embedded in liposomes was studied, and almost fully (87%) inhibiting this reaction of HB by p-benzoquinone (as the quencher of O2.-) in aqueous dispersion of liposome EPC indicated that the radical mechanism (Type I) might be mainly involved in this oxygenation. All these findings suggested that the photodynamic action of HB proceeded via both Type-I and -II mechanisms, but Type-I mechanism might play a more important role in the aqueous dispersion.

  3. Experimental and theoretical spectroscopic studies of dye modification in synthetic Maya Blue pigment

    Science.gov (United States)

    Reza, Layra; Manciu, Felicia; Ramirez, Alejandra; Chianelli, Russell

    2009-03-01

    Maya pigments are hybrid organic/inorganic materials with multiple technology applications that possess unprecedented stability with respect to harsh environment conditions. In this investigation, we address the question of how the organic indigo dye modifies as it binds to the inorganic palygorskite clay to form a pigment similar to Maya Blue after a heating treatment is applied. Both infrared and Raman spectroscopic data demonstrate the disappearance of nitrogen-hydrogen (N-H) bonding, as the indigo molecule incorporates into the inorganic palygorskite material. This effect suggests a transformation of the dye from indigo to dehydroindigo. Furthermore, the Raman and infrared absorption results demonstrate partial elimination of the selection rules for the centrosymmetric indigo, which provides further evidence for this conversion. Theoretical spectroscopic studies are also addressed in this investigation to confirm the transformation of the dye into dehydroindigo.

  4. Supramolecular spectroscopic and thermal studies of azodye complexes

    Science.gov (United States)

    El-Sonbati, A. Z.; Diab, M. A.; El-Bindary, A. A.; Morgan, Sh. M.

    2014-06-01

    A series of heterocyclic ligand of copper(II) complexes have been synthesized by the reaction of copper(II) acetate with 5-(4‧-derivatives phenylazo)-2-thioxothiazolidin-4-one (HLn) yields 1:1 and 1:2 (M:L) complexes depending on the reaction conditions. The elemental analysis, spectral (IR and ESR), conductance, magnetic measurements, and thermogravimetric analysis (TGA) are used to characterize the isolated complexes. It is found that the change of substituent affects the thermal properties of azodye rhodanine derivatives and their Cu(II) complexes. The molecular and electronic structures of the investigated compounds (HLn) were also studied using quantum chemical calculations. According to intramolecular hydrogen bond leads to increasing of the complexes stability. The data revealed that the coordination geometry around Cu(II) in all complexes (1-4) exhibit a trans square planar by NO monobasic bidentate and the two monobasic bidentate in octahedral complexes (5-7). Electronic, magnetic data and ESR spectra proposed the square planar structure for all complexes (1-4) under investigation. The value of covalency factor ( and orbital reduction factor K accounts for the covalent nature of the complexes. The activation thermodynamic parameters, such as activation energy (Ea), enthalpy (ΔH*), entropy (ΔS*), and Gibbs free energy change of the decomposition (ΔG*) are calculated using Coats-Redfern and Horowitz-Metzger methods.

  5. 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.

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

    Energy Technology Data Exchange (ETDEWEB)

    Pasha, Altaf; Dayani, P.; Negalur, Mahesh; Swamy, Manjunatha; Abhiram, J. [Dept of Post Graduate Studies & Research in Physics, The National Degree College, Bangalore (India); Rajaramakrishna, R. [Dept of Post Graduate Studies & Research in Physics, The National Degree College, Bangalore (India); Physics Department, Bangalore University, Bangalore (India)

    2016-05-06

    This paper reports on different physical and optical properties of rare earth doped heavy metal oxide glasses. The glass composition of 10Bi{sub 2}O{sub 3}-30PbO-60B{sub 2}O{sub 3}-xNd{sub 2}O{sub 3} 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{sup −1} and 300cm{sup −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 {sup 4}I{sub 9/2}. 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.

  7. 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.

  8. 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.

  9. Structural and spectroscopic studies of thin film of silver nanoparticles

    Energy Technology Data Exchange (ETDEWEB)

    Khan, M.A. Majeed, E-mail: majeed_phys@rediffmail.com [King Abdullah Institute for Nanotechnology, King Saud University, Riyadh, 11451 (Saudi Arabia); Kumar, Sushil [Department of Physics, Chaudhary Devi Lal University, Sirsa, 125055 (India); Ahamed, Maqusood; Alrokayan, Salman A. [King Abdullah Institute for Nanotechnology, King Saud University, Riyadh, 11451 (Saudi Arabia); Alsalhi, M.S. [King Abdullah Institute for Nanotechnology, King Saud University, Riyadh, 11451 (Saudi Arabia); Department of Physics and Astronomy, King Saud University, Riyadh, 11451 (Saudi Arabia); Alhoshan, Mansour [King Abdullah Institute for Nanotechnology, King Saud University, Riyadh, 11451 (Saudi Arabia); Chemical Engineering Department, King Saud University, Riyadh, 11451 (Saudi Arabia); Aldwayyan, A.S. [King Abdullah Institute for Nanotechnology, King Saud University, Riyadh, 11451 (Saudi Arabia); Department of Physics and Astronomy, King Saud University, Riyadh, 11451 (Saudi Arabia)

    2011-10-01

    We report the deposition of thin film of silver (Ag) nanoparticles by wet chemical method. The as-synthesized Ag nanoparticles have been characterized by X-ray diffraction (XRD), field emission scanning electron microscopy (FESEM), X-ray energy dispersive spectroscopy (EDS), field emission transmission electron microscopy (FETEM) and high-resolution TEM (HRTEM), UV-vis spectroscopy and thermogravimetric-differential thermal analysis (TG-DTA) respectively. FESEM image indicates that the silver film prepared on the quartz substrate is smooth and dense. XRD pattern reveals the face-centered cubic (fcc) structure of silver nanoparticles. EDS spectrum indicates that samples are nearly stoichiometric. From TEM analysis, it is found that the size of high purity Ag nanoparticles is ranging from 10 to 20 nm with slight agglomeration. Absorption in UV-vis region by these nanoparticles is characterized by the features reported in the literature, namely, a possible Plasmon peak at {approx}403 nm. Optical absorbance spectra analysis reveals that the Ag film has an indirect band structure with bandgap energy 3.88 eV. TGA/DTA studies revealed that a considerable weight loss occurs between 175 and 275 deg. C; and the reaction is exothermic.

  10. Spectroscopic Studies of Diatomic Transition Metal Oxides and Fluorides.

    Science.gov (United States)

    McCord, John Edward

    Wavelength selected fluorescence excitation spectroscopy (WSFES) techniques and ligand field theory (LFT) calculations have been applied to the following transition metal diatomics: CeO, UO, LaF, YF, ScF, HfO, TiO, and ZrO. All of the rotational spectra recorded for these molecules were at a resolution of 0.03 cm^{-1}, and, with few exceptions, Omega assignments for electronic states were unambiguously determined from observations of the first lines in at least two rotational branches. Accurate term energies and rotational constants are reported. Thirty one electronic transitions of CeO were recorded, and all of the sixteen states that correlate with rm Ce^{2+}(4f6s)O^ {2-} were characterized. The results are in good accord with a ligand field theory model of the low-lying states. New assignments were established for four previously observed transitions, and spectra for three new excited states were analyzed. LFT calculations have been used in an attempt to provide configurational assignments for the excited states (including those from previous studies). Twenty two states are tentatively assigned to the rm Ce^{2+}(4f6p)O ^{2-} configuration. Twelve others are tentatively assigned to rm Ce^ {2+}(4f5d)O^{2-}.. Rotation-electronic interactions between states of the 4f6s configuration of CeO, mediated by the operator {-}B(R)( J^+ cdot J_sp{a}{-}+ J^-cdot J_sp{a} {+}), have been calculated. Second-order perturbation theory was used to account for the effect of heterogeneous interactions on the rotation constants within a single configuration. Thirty-three electronic transitions of UO were analyzed, and nine low-lying electronic states that correlated with either rm U^{2+}(5f ^37s)O^{2-} or rm U^{2+}(5f^27s^2)O ^{2-} were characterized. Ligand field theory calculations were also used in an attempt to provide configurational assignments for the excited states of UO and ThO. Experimentally derived values for Delta B_sp{0} {0}(nl/n^' l^') parameters were used to predict

  11. Modeling, structural, and spectroscopic studies of lanthanide-organic frameworks.

    Science.gov (United States)

    Rodrigues, Marcelo O; Paz, Filipe A Almeida; Freire, Ricardo O; de Sá, Gilberto F; Galembeck, André; Montenegro, Maria C B S M; Araújo, Alberto N; Alves, S

    2009-09-10

    In this paper, we report the hydrothermal synthesis of three lanthanide-organic framework materials using as primary building blocks the metallic centers Eu(3+), Tb(3+), and Gd(3+) and residues of mellitic acid: [Ln(2)(MELL)(H(2)O)(6)] (where Ln(3+) = Eu(3+), Tb(3+), and Gd(3); hereafter designated as (1), (2) and (3)). Structural characterization encompasses single-crystal X-ray diffraction studies, thermal analysis, and vibrational spectroscopy, plus detailed investigations on the experimental and predicted (using the Sparkle/AM1 model) photophysical luminescent properties. Crystallographic investigations showed that the compounds are all isostructural, crystallizing in the orthorhombic space group Pnnm and structurally identical to the lanthanum 3D material reported by the group of Williams. (2) is highly photoluminescent, as confirmed by the measured quantum yield and lifetime (37% and 0.74 ms, respectively). The intensity parameters (Omega(2), Omega(4), and Omega(6)) of (1) were first calculated using the Sparkle/AM1 structures and then employed in the calculation of the rates of energy transfer (W(ET)) and back-transfer (W(BT)). Intensity parameters were used to predict the radiative decay rate. The calculated quantum yield derived from the Sparkle/AM1 structures was approximately 16%, and the experimental value was 8%. We attribute the registered differences to the fact that the theoretical model does not consider the vibronic coupling with O-H oscillators from coordinated water molecules. These results clearly attest for the efficacy of the theoretical models employed in all calculations and open a new window of interesting possibilities for the design in silico of novel and highly efficient lanthanide-organic frameworks.

  12. Spectroscopic study of synthetic hydrothermal Fe3+-bearing beryl

    Science.gov (United States)

    Taran, Michail N.; Dyar, M. Darby; Khomenko, Vladimir M.

    2017-12-01

    A synthetic hydrothermal beryl Fe-4-51, investigated previously by Taran and Rossman (Am Miner 86:973-980, 2001), was additionally studied by microprobe, Mössbauer, optical absorption, Raman and IR spectroscopy. For comparison, polarized spectra of natural blue aquamarine and Cr3+, Fe3+-bearing alexandrite, both from Brazil, are also presented. Fe-4-51 is a nearly pure Fe3+-bearing beryl, with a homogeneous composition as shown by electron microprobe. Averaging over 22 points gives a formula of Be3.07(Al1.94,{Fe}_{{{0.07}}}^{{{3}+}} )Σ=2.01Si5.95O18, with Fe3+ replacing Al3+ in the octahedral site of the structure. The Mössbauer spectrum is dominated by a broad disordered pattern with beryl-suitable parameters; for Fe2+, IS = 1.21 mm/s, QS = 2.71 mm/s, area ≈ 5% and for Fe3+, IS = 0.34 mm/s, QS = 0.71 mm/s, and area ≈ 67%—are distinguished overlying a broad disordered continuum. The optical absorption spectrum is typical of octahedral Fe3+. From it, the crystal field strength Dq is derived as 1520 cm-1 and the values of Racah parameters of interelectronic repulsion B and C are found to be 665 and 3415 cm-1, respectively. This rather low B value, compared with that of a free Fe3+ ion, 814 cm-1, suggests a comparatively high degree of covalency in the octahedral Fe3+-O bond. Infrared spectra show the presence of channel H2O of both I and II structural type in comparable quantities, about 0.5 and 1 mass%, respectively. Raman data show the expected five bands in the energy range from 300 to 1200 cm-1.

  13. 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.)

  14. Spectroscopic Studies on the Characterization of a Persian Playing Card.

    Science.gov (United States)

    Holakooei, Parviz; Niknejad, Maryam; Vaccaro, Carmela

    2016-01-01

    This paper presents the results of our investigations on a playing card preserved at The Mūzih-i Āynih va Rushanāī in Yazd, Iran. Conducting micro X-ray fluorescence spectrometry (μ-XRF), micro-Raman spectroscopy (μ-Raman), infrared reflectography (IRR), ultraviolet fluorescence photography, radiography, and optical microscopy, various paints applied on the playing card were identified. According to our analytical studies, red, green, blue, black, and gold-like metallic paints were identified to be a red monoazo pigment (β-naphthol PR 53:1), chrome green, artificial ultramarine blue, carbon black, and brass powder (Dutch metal powder), respectively, dating the playing card to 1895 onward based on the manufacturing date of the red monoazo pigment. Barite was also shown to be mixed with the pigments as an extender. On the other hand, the portrait's face of the playing card was peculiarly blackened. Our analytical approach toward characterizing the blackened face showed that the black paint was achieved by carbon black and, in other words, the face was not blackened due to the darkening of Pb-bearing pigments. Moreover, it was shown that there was no underdrawing under the black face and the black paint was most probably executed in the same time with the other paints. Considering the possible use of the playing card, it was suggested not to remove the blackened face in the cleaning process since the black paint was a part of the integrity of the playing card. © The Author(s) 2015.

  15. 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.

  16. Spectroscopic and electrochemical studies of electrochromic hydrated nickel oxide films

    Energy Technology Data Exchange (ETDEWEB)

    Yu, P.C.; Nazri, G.; Lampert, C.M.

    1986-07-01

    The electrochromic properties of hydrated nickel oxide thin films electrochemically deposited by anodization onto doped tin oxide-coated glass have been studied by transmittance measurements, cyclic voltammetry, Fourier-transform infrared spectroscopy, and ion-backscattering spectrometry. The spectral transmittance is reported for films switched in both the bleached and colored states. The photopic transmittance (T/sub p/) can be switched from T/sub p/(bleached) = 0.77 to T/sub p/(colored) = 0.21, and the solar transmittance (T/sub S/) can be switched from T/sub S/(bleached) = 0.73 to T/sub S/(colored = 0.35. Also reported is the near-infrared transmittance (T/sub NIR/), which was found to switch from T/sub NIR/(bleached) = 0.72 to T/sub NIR/(colored) = 0.55 for a film thickness of 500 A. The bleached condition is noted to have very low solar absorption in both the visible and solar regions. Ion-backscattering spectrometry was performed on the hydrated nickel oxide film, yielding a composition of NiO/sub 1.0/ (dehydrated). Cyclic voltammetry showed that, for films in the bleached or colored state, the reversible reaction is Ni(OH)/sub 2/ ..-->.. NiOOH + H/sup +/ + e/sup -/. Voltammetry also showed that the switching of the film is controlled by the diffusion of protons, where OH/sup -/ plays a role in the reaction mechanism. Analysis of the hydrated nickel-oxide thin films by Fourier-transform infrared spectroscopy revealed that both the bleached and colored states contain lattice water and hydroxyl groups. The surface hydroxyl groups play an important role in the coloration and bleaching of the anodically deposited nickel oxide thin films.

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

    Energy Technology Data Exchange (ETDEWEB)

    Gindt, Yvonne Marie [Univ. of California, Berkeley, CA (United States)

    1993-04-01

    The role of the Lcm (I), β18 (II), and αAP-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, Amax = 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.

  18. 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.

  19. 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.

  20. 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.

  1. Computational studies of the electronic, conductivities, and spectroscopic properties of hydrolysed Ru(II) anticancer complexes.

    Science.gov (United States)

    Adeniyi, Adebayo A; Ajibade, Peter A

    2013-11-01

    The mechanism of activation of metal-based anticancer agents was reported to be through hydrolysis. In this study, computational method was used to gain insight to the correlation between the chemistry of the hydrolysis and the anticancer activities of selected Ru(II)-based complexes. Interestingly, we observed that the mechanism of activation by hydrolysis and their consequential anticancer activities is associated with favourable thermodynamic changes, higher hyperpolarizability (β), lower band-gap and higher first-order net current. The Fermi contact (FC) and spin dipole (SD) are found to be the two most significant Ramsey terms that determine the spin-spin couplings (J(HZ)) of most of the existing bonds in the complexes. Many of the computed properties give insights into the change in the chemistry of the complexes due to hydrolysis. Besides strong correlations of the computed properties to the anticancer activities of the complexes, using the quantum theory of atoms in a molecule (QTAIM) to analyse the spectroscopic properties shows a stronger correlation between the spectroscopic properties of Ru atom to the reported anticancer activities than the sum over of the spectroscopic properties of all atoms in the complexes. Copyright © 2013 Elsevier B.V. All rights reserved.

  2. 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.

  3. 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.

  4. Fourier transform Raman spectroscopic studies of a novel wood pulp bleaching system

    Science.gov (United States)

    Weinstock, Ira A.; Atalla, Rajai H.; Agarwal, Umesh P.; Minor, James L.; Petty, Chris

    1993-06-01

    The use of near-infrared (NIR) Fourier transform (FT) Raman spectroscopy for the study of lignocellulosic materials is discussed. An application utilizing NIR FT-Raman spectroscopy to study a novel chlorine-free process for the bleaching of wood pulps is presented in detail. The new process, still under development, entails the oxidation of residual lignin in wood pulps by vanadium-substituted polyoxometalates, and reoxidation of the reduced polyoxometalates by chlorine-free oxidants such as air, dioxygen, peroxides or ozone. Results from FT-Raman measurements of polyoxometalate-treated pulps are compared with those from chemical, spectroscopic and optical techniques commonly used in the pulp and paper industry.

  5. Temperature-dependent vibrational spectroscopic study and DFT calculations of the sorbic acid

    Science.gov (United States)

    Saraiva, G. D.; Nogueira, C. E. S.; Freire, P. T. C.; de Sousa, F. F.; da Silva, J. H.; Teixeira, A. M. R.; Mendes Filho, J.

    2015-02-01

    This work reports a temperature-dependent vibrational spectroscopic study of the sorbic acid (C6H8O2), as well as the mode assignment at ambient conditions, based on the density functional theory. Temperature-dependent vibrational properties have been performed in polycrystalline sorbic acid through both Raman and infrared spectroscopy in the 20-300 K and 80-300 K temperature ranges, respectively. These studies present the occurrence of some modifications in the Raman spectra that could be interpreted as a low temperature phase transition undergone by sorbic acid from the monoclinic phase to an unknown phase with conformational change of the molecules in the unit cell.

  6. Highly dispersed catalysts for coal liquefaction. Phase 1 final report, August 23--November 22, 1994

    Energy Technology Data Exchange (ETDEWEB)

    Hirschon, A.S.; Wilson, R.B. [SRI International, Menlo Park, CA (United States); Ghaly, O. [Bechtel Corp., San Francisco, CA (United States)

    1995-03-22

    The ultimate goal of this project is to develop novel processes for making the conversion of coal into distillable liquids competitive to that of petroleum products in the range of $25/bbl. The objectives of Phase 1 were to determine the utility of new precursors to highly dispersed catalysts for use of syngas atmospheres in coal liquefaction, and to estimate the effect of such implementation on the cost of the final product. The project is divided into three technical tasks. Tasks 1 and 2 are the analyses and liquefaction experiments, respectively, and Task 3 deals with the economic effects of using these methods during coal liquefaction. Results are presented on the following: Analytical Support--screening tests and second-stage conversions; Laboratory-Scale Operations--catalysts, coal conversion in synthetic solvents, Black Thunder screening studies, and two-stage liquefaction experiments; and Technical and economic Assessment--commercial liquefaction plant description, liquefaction plant cost; and economic analysis.

  7. Vibrational spectroscopic study of nickel (II) formate, Ni(HCO 2) 2, and its aqueous solution

    Science.gov (United States)

    Edwards, H. G. M.; Knowles, A.

    1992-04-01

    A vibrational spectroscopic study of nickel (II) formate and its aqueous solution has been made. The vibrations characteristic of a formato—nickel complex have been assigned and it is concluded that the species Ni(HCO 2) +(HCO 2) - exists in the solid state, with monodentate ligand-to-metal bonding. The Raman spectrum of an aqueous solution of nickel (II) formate indicates that complete dissociation of the formato—nickel (II) species occurs to formate ions and nickel (II) hexa-aquo ions. Comparisons are made with other nickel (II) carboxylates.

  8. FT-IR spectroscopic study of terra-cotta sarcophagi recently excavated in Ainos (Enez) Turkey

    Science.gov (United States)

    Kurap, Gulnur; Akyuz, Sevim; Akyuz, Tanil; Basaran, Sait; Cakan, Banu

    2010-07-01

    In this study, painting materials and body samples of the decorated terra-cotta sarcophagi, and the body samples of six terra-cotta sarcophagi, recently excavated in Ancient Ainos (Enez) Turkey, were investigated, using the FT-IR spectrometry. EDXRF spectrometry was used as a complementary technique. The experimental results allowed us to identify the mineralogical composition of body samples and main pigments of the decorated parts of the terra-cotta sarcophagi. Spectroscopic results revealed that the investigated samples were fired to a temperature less than 750 °C, in the oxidising atmosphere.

  9. Spectroscopic Studies of Amino Acid Ionic Liquid-Supported Schiff Bases

    Directory of Open Access Journals (Sweden)

    Paula Ossowicz

    2013-04-01

    Full Text Available Amino acid ionic liquid-supported Schiff bases, derivatives of salicylaldehyde and various amino acids (L-threonine, L-valine, L-leucine, L-isoleucine and L-histidine have been investigated by means of various spectroscopic techniques (NMR, UV-Vis, IR, MS and deuterium isotope effects on 13C-NMR chemical shifts. The results have shown that in all studied amino acid ionic liquid-supported Schiff bases (except the L-histidine derivative a proton transfer equilibrium exists and the presence of the COO− group stabilizes the proton transferred NH-form.

  10. Preparation and spectroscopic studies of PbS/nanoMCM-41 nanocomposite

    Directory of Open Access Journals (Sweden)

    A. Pourahmad

    2014-11-01

    Full Text Available The present work describes the preparation and characterization of nanosized PbS particles inside the mesopore channels of nanoMCM-41 silicate molecular sieves. The encapsulation of the lead sulfide was carried out at room temperature by ion-exchange method. Diffuse reflectance ultraviolet–visible spectroscopic studies showed a significant shift in the absorption band for the entrapped metal sulfide as compared to corresponding bulk sulfide. Thus, confirming the quantum confinement of the incorporated nanoparticles in nanoMCM-41.

  11. 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.

  12. 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.

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

    Science.gov (United States)

    Frausto-Reyes, C.; Casillas-Peñuelas, R.; Quintanar-Stephano, JL; Macías-López, E.; Bujdud-Pérez, JM; Medina-Ramírez, I.

    2017-05-01

    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.

  14. UV Raman spectroscopic studies on active sites and synthesis mechanisms of transition metal-containing microporous and mesoporous materials.

    Science.gov (United States)

    Fan, Fengtao; Feng, Zhaochi; Li, Can

    2010-03-16

    Microporous and mesoporous materials are widely used as catalysts and catalyst supports. Although the incorporation of transition metal ions into the framework of these materials (by isomorphous substitution of Al and Si) is an effective means of creating novel catalytic activity, the characterization of the transition metal species within these materials is difficult. Both the low concentration of the highly dispersed transition metal and the coexistence of extraframework transition metal species present clear challenges. Moreover, the synthetic mechanisms that operate under the highly inhomogeneous conditions of hydrothermal synthesis are far from well understood. A useful technique for addressing these challenges is UV Raman spectroscopy, which is a powerful technique for catalyst characterization and particularly for transition metal-containing microporous and mesoporous materials. Conventional Raman spectroscopy, using visible and IR wavelengths, often fails to provide the information needed for proper characterization as a result of fluorescence interference. But shifting the excitation source to the UV range addresses this difficulty: interference from fluorescence (which typically occurs at 300-700 nm or greater) is greatly diminished. Moreover, signal intensity is enhanced because Raman intensity is proportional to the fourth power of the scattered light frequency. In this Account, we review recent advances in UV Raman spectroscopic characterization of (i) highly dispersed transition metal oxides on supports, (ii) transition metal ions in the framework of microporous and mesoporous materials, and (iii) the synthetic mechanisms involved in making microporous materials. By taking advantage of the strong UV resonance Raman effect, researchers have made tremendous progress in the identification of isolated transition metal ions incorporated in the framework of microporous and mesoporous materials such as TS-1, Ti-MCM-41, Fe-ZSM-5, and Fe-SBA-15. The synthetic

  15. 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.

  16. Structural study, spectroscopic analysis and dielectric proprieties of new hybrid organic-inorganic compound

    Science.gov (United States)

    Chihaoui, Nejla; Hamdi, Besma; Zouari, Ridha

    2017-11-01

    The present research work presented the growth, the crystal structure and the spectroscopic study of a new organic inorganic hybrid compound [C12H12N]2ZnCl4. In fact, the single crystals of bis (4-benzylpyridinium) tetrachlorozincate (II), [4-BP]2ZnCl4 were obtained by slow evaporation of an aqueous solution at room temperature and crystallized in the centrosymmetric space group -P2yn of Monoclinic system. The infrared (FT-IR), Raman and RMN spectra of the title compound were recorded at room temperature and then analyzed. The thermal study and the evolution of the complex permittivity of the single crystal sample have been reported to explain the availability of the phase transition at 368 K.

  17. Spectroscopic study of light scattering in linear alkylbenzene for liquid scintillator neutrino detectors

    Energy Technology Data Exchange (ETDEWEB)

    Zhou, Xiang, E-mail: xiangzhou@whu.edu.cn [Hubei Nuclear Solid Physics Key Laboratory, Key Laboratory of Artificial Micro- and Nano-structures of Ministry of Education and School of Physics and Technology, Wuhan University, 430072, Wuhan (China); Liu, Qian, E-mail: liuqian@ucas.ac.cn [School of Physics, University of Chinese Academy of Sciences, 100049, Beijing (China); Han, Junbo [Wuhan National High Magnetic Field Center, Huazhong University of Science and Technology, 430074, Wuhan (China); Zhang, Zhenyu [Hubei Nuclear Solid Physics Key Laboratory, Key Laboratory of Artificial Micro- and Nano-structures of Ministry of Education and School of Physics and Technology, Wuhan University, 430072, Wuhan (China); Zhang, Xuan; Ding, Yayun [Institute of High Energy Physics, Chinese Academy of Sciences, 100049, Beijing (China); Zheng, Yangheng [School of Physics, University of Chinese Academy of Sciences, 100049, Beijing (China); Zhou, Li; Cao, Jun; Wang, Yifang [Institute of High Energy Physics, Chinese Academy of Sciences, 100049, Beijing (China)

    2015-11-21

    We have set up a light scattering spectrometer to study the depolarization of light scattering in linear alkylbenzene. The scattering spectra show that the depolarized part of light scattering is due to Rayleigh scattering. The additional depolarized Rayleigh scattering can make the effective transparency of linear alkylbenzene much better than expected. Therefore, sufficient scintillation photons can transmit through large liquid scintillator detector, such as that of the JUNO experiment. Our study is crucial to achieving an unprecedented energy resolution of 3 %/√(E(MeV)) required for the JUNO experiment to determine the neutrino mass hierarchy. The spectroscopic method can also be used to examine the depolarization of other organic solvents used in neutrino experiments.

  18. Spectroscopic study of antileishmanial drug incubated in the promastigotes of Leishmania mexicana

    Science.gov (United States)

    Hung, J.; Castillo, J.; Jiménez, G.; Hasegawa, M.; Rodriguez, M.

    2003-11-01

    In this work we present spectroscopic study of Boldine (aporphine alkaloid) that possesses important biological activities, in particular, in interaction with the promastigotes of Leishmania mexicana. The results show the applicability of autofluorescence of this drug to determinate the possible mechanism of its biological action. The blue shift and hyperchromic effect in the emission spectrum of the drug in interaction with the parasite cells indicate an energy transference process between them. The morphological change of cell shape of the promastigotes treated with the drug is observed using confocal microscopy. This morphological cell-shape transformation evidences an important interaction between the drug studied and some protein of the parasite cell. Here we describe for the first time the fluorescence properties of the Boldine in the promastigotes of L. mexicana.

  19. Complexation of enalapril maleate with {beta}-cyclodextrin: NMR spectroscopic study in solution

    Energy Technology Data Exchange (ETDEWEB)

    Ali, Syed Mashhood; Maheshwari, Arti; Asmat, Fahmeena [Aligarh Muslim University, Aligarh (India). Dept. of Chemistry]. E-mail: smashhoodali@yahoo.com; Koketsu, Mamoru [Gifu University, Gifu (Japan). Div. of Instrumental Analysis

    2006-07-15

    A detailed NMR ({sup 1}H , COSY, ROESY) spectroscopic study of complexation of enalapril maleate with {beta}-cyclodextrin was carried out. The {sup 1}H NMR spectrum of enalapril maleate confirmed the existence of cis-trans equilibrium in solution, possibly due to hindered rotation along the amide bond. The cis-trans ratio remained almost the same in the presence of {beta}-cyclodextrin but in one case it was found significantly different which suggests a catalytic role of {beta}-cyclodextrin in the isomerization. {sup 1}H NMR titration studies confirmed the formation of an enalapril-{beta}-cyclodextrin inclusion complex as evidenced by chemical shift variations in the proton resonances of both the host and the guest. The stoichiometry of the complex was determined to be 2:1 (guest: host). The mode of penetration of the guest into the {beta}-cyclodextrin cavity as well as the structure of the complex were established using ROESY spectroscopy. (author)

  20. 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

  1. Introgression versus immigration in hybridizing high-dispersal echinoderms.

    Science.gov (United States)

    Harper, Fiona M; Addison, Jason A; Hart, Michael W

    2007-10-01

    Phylogeographic studies designed to estimate rates and patterns of genetic differentiation within species often reveal unexpected and graphically striking cases of allele or haplotype sharing between species (introgression) via hybridization and backcrossing. Does introgression between species significantly influence population genetic structure relative to more conventional sources of differentiation (drift) and similarity (dispersal) among populations within species? Here we use mtDNA sequences from four species in two genera of sea urchins and sea stars to quantify the relative magnitude of gene flow across oceans and across species boundaries in the context of the trans-Arctic interchange of marine organisms between the Pacific and Atlantic oceans. In spite of the much smaller distances between sympatric congeners, rates of gene flow between sympatric species via heterospecific gamete interactions were small and significantly lower than gene flow across oceans via dispersal of planktonic larvae. We conclude that, in these cases at least, larvae are more effective than gametes as vectors of gene flow.

  2. 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.

  3. Spectroscopic and nonlinear optical studies of pure and Nd-doped lanthanum strontium borate glasses

    Energy Technology Data Exchange (ETDEWEB)

    Harde, G. B. [Department of Physics, Shri R. R. Lahoti Science College, Morshi, Maharashtra, India-444905 (India); Department of Physics, Sant Gadge Baba Amravati University, Amravati, Maharashtra, India-444602 (India); Muley, G. G., E-mail: gajananggm@yahoo.co.in [Department of Physics, Sant Gadge Baba Amravati University, Amravati, Maharashtra, India-444602 (India)

    2016-05-06

    Borate glasses of the system xNd{sub 2}O{sub 3}-(1-x) La{sub 2}O{sub 3}-SrCO{sub 3}-10H{sub 3}BO{sub 3} (with x = 0 and 0.05) were prepared by using a convectional melt quenching technique. The amorphous nature of the quenched glasses has been confirmed by powder X-ray diffraction analysis. In order to study the spectroscopic and nonlinear optical properties of fabricated glasses, ultraviolet-visible transmission spectroscopy and open aperture z-scan measurements have been employed. In Nd doped glasses, the transition {sup 4}I{sub 9/2} → {sup 4}G{sub 5/2} + {sup 2}G{sub 7/2} has found more prominent than the other transitions. Optical band gap energies of glasses have been determined and found less for Nd doped glass.

  4. The study of interaction between PFOA/PFOS and uracil by topology quality and spectroscopic analysis

    Science.gov (United States)

    Xu, Hui-Ying; Zhu, Jian-Qing; Wang, Wei; Xu, Xiao-Lu; Lu, Yin

    2014-02-01

    It has been established that perfluorooctanoic acid (PFOA) and perfluorooctane sulfonate (PFOS) can be considered as emerging persistent organic pollutants. In recent years, there was increasing distribution of PFOA/PFOS in environmental systems, and accumulation and toxic effects of PFOA/PFOS in human body. In this paper, quantum chemistry methods were employed to study the interaction between perfluorinated organic pollutants and base (uracil). The results showed that there were four stable binding modes between the two perfluorinated compounds with uracil, especially the second mode which caused the most detrimental physiological functional response. NBO analysis showed that reactive hydrogen in the two perfluorinated compounds had the greatest effect on the hydrogen bond. The nature of the hydrogen bond formed between the two perfluorinated compounds and base was investigated using the AIM theory. The changes of spectroscopic properties in complexes were analyzed by IR and NMR spectra.

  5. 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.

  6. Understanding the solid-state forms of fenofibrate - A spectroscopic and computational study

    DEFF Research Database (Denmark)

    Heinz, Andrea; Gordon, Keith C.; McGoverin, Cushla M.

    2009-01-01

    The aim of this study was to investigate the structure of different solid-state forms of fenofibrate, a drug that lacks strong intermolecular interactions such as hydrogen bonding. In addition to a structural analysis of crystalline and amorphous fenofibrate using infrared and Raman spectroscopy...... combined with density functional theory calculations [B3LYP 6-31G(d)], solid-state changes that occur upon recrystallization of amorphous fenofibrate were monitored and described using in situ Raman spectroscopy. A comparison of the calculated vibrational spectra of a fenofibrate monomer and two dimer....... The spectroscopic analysis suggests that non-hydrogen-bonded drug molecules are likely to exhibit more random molecular orientations and conformations in the amorphous phase since the weak intermolecular interactions that occur between such molecules can easily be disrupted. In situ Raman spectroscopy...

  7. Spectroscopic studies of the physical origin of environmental aging effects on doped graphene

    Energy Technology Data Exchange (ETDEWEB)

    Chang, J.-K. [Department of Physics, California Institute of Technology, Pasadena, California 91125 (United States); Department of Electrical Engineering, Graduate Institute of Photonics and Optoelectronics, National Taiwan University, Taipei 10617, Taiwan (China); Hsu, C.-C. [Department of Physics, California Institute of Technology, Pasadena, California 91125 (United States); Liu, S.-Y.; Wu, C.-I. [Department of Electrical Engineering, Graduate Institute of Photonics and Optoelectronics, National Taiwan University, Taipei 10617, Taiwan (China); Gharib, M. [Department of Aeronautics, California Institute of Technology, Pasadena, California 91125 (United States); Yeh, N.-C., E-mail: ncyeh@caltech.edu [Department of Physics, California Institute of Technology, Pasadena, California 91125 (United States); Kavli Nanoscience Institute, California Institute of Technology, Pasadena, California 91125 (United States)

    2016-06-21

    The environmental aging effect of doped graphene is investigated as a function of the organic doping species, humidity, and the number of graphene layers adjacent to the dopant by studies of the Raman spectroscopy, x-ray and ultraviolet photoelectron spectroscopy, scanning electron microscopy, infrared spectroscopy, and electrical transport measurements. It is found that higher humidity and structural defects induce faster degradation in doped graphene. Detailed analysis of the spectroscopic data suggest that the physical origin of the aging effect is associated with the continuing reaction of H{sub 2}O molecules with the hygroscopic organic dopants, which leads to formation of excess chemical bonds, reduction in the doped graphene carrier density, and proliferation of damages from the graphene grain boundaries. These environmental aging effects are further shown to be significantly mitigated by added graphene layers.

  8. Hybrid nanocomposites based on luminescent colloidal nanocrystals in poly(methyl methacrylate): spectroscopical and morphological studies.

    Science.gov (United States)

    Tamborra, M; Striccoli, M; Curri, M L; Agostiano, A

    2008-02-01

    We report on preparation process and optical characterization of a nanocomposite material obtained dispersing colloidal semiconductor nanocrystals (NCs), namely CdS and CdSe@ZnS core-shell system in poly(methyl methacrylate) (PMMA). Such method allows a large flexibility on nanocrystal materials and on the choice of the polymer characteristics. Nanocomposite thin films were extensively investigated by means optical and morphological techniques. The effects on NC composition, concentration, size, and surface chemistry on the spectroscopical and structural behaviour of the nanocomposite properties were studied. The NC size dependent optical properties of the nanocomposites are mainly accounted by the NC composition and size, while the morphology of the films is explained on the base of the NC surface characteristics and their concentration in the nanocomposites.

  9. 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.

  10. 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)

  11. 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.

  12. Vibrational and impedance spectroscopic study on PVP-NH{sub 4}SCN based polymer electrolytes

    Energy Technology Data Exchange (ETDEWEB)

    Ramya, C.S. [Solid State and Radiation Physics Laboratory, Department of Physics, Bharathiar University, Coimbatore-641 046 (India); Selvasekarapandian, S. [Solid State and Radiation Physics Laboratory, Department of Physics, Bharathiar University, Coimbatore-641 046 (India)]. E-mail: sekarapandian@yahoo.com; Savitha, T. [Solid State and Radiation Physics Laboratory, Department of Physics, Bharathiar University, Coimbatore-641 046 (India); Hirankumar, G. [Solid State and Radiation Physics Laboratory, Department of Physics, Bharathiar University, Coimbatore-641 046 (India); Angelo, P.C. [Department of Metallurgical Engineering, P.S.G. College of Technology, Coimbatore-641 004 (India)

    2007-04-30

    Polymer electrolytes based on poly (N-vinyl pyrrolidone) (PVP) and ammonium thiocyanate (NH{sub 4}SCN) prepared by solution cast technique have been studied using X-ray diffraction (XRD), Raman and impedance spectroscopic techniques. The XRD and Raman spectra for the electrolytes indicate that the amorphous nature of PVP increases with the increase of the concentration of ammonium thiocyanate. The spectral changes in the Raman bands of the C=O and the C{identical_to}N stretching indicate the interaction between the salt and the polymer. The conductivity analysis shows that the 20 mol% ammonium thiocyanate doped polymer electrolyte exhibits high ionic conductivity and it has been found to be 1.7x10{sup -4} S cm{sup -1}, at room temperature. The ionic coordination in the polymeric electrolytes, as determined by Raman spectroscopy, has been discussed in relation to the conductance behavior.

  13. Vibrational and impedance spectroscopic study on PVP-NH 4SCN based polymer electrolytes

    Science.gov (United States)

    Ramya, C. S.; Selvasekarapandian, S.; Savitha, T.; Hirankumar, G.; Angelo, P. C.

    2007-04-01

    Polymer electrolytes based on poly ( N-vinyl pyrrolidone) (PVP) and ammonium thiocyanate (NH 4SCN) prepared by solution cast technique have been studied using X-ray diffraction (XRD), Raman and impedance spectroscopic techniques. The XRD and Raman spectra for the electrolytes indicate that the amorphous nature of PVP increases with the increase of the concentration of ammonium thiocyanate. The spectral changes in the Raman bands of the C dbnd O and the C tbnd N stretching indicate the interaction between the salt and the polymer. The conductivity analysis shows that the 20 mol% ammonium thiocyanate doped polymer electrolyte exhibits high ionic conductivity and it has been found to be 1.7×10 -4 S cm -1, at room temperature. The ionic coordination in the polymeric electrolytes, as determined by Raman spectroscopy, has been discussed in relation to the conductance behavior.

  14. 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)

  15. Novel carbazole–pyridine copolymers by an economical method: synthesis, spectroscopic and thermochemical studies

    Directory of Open Access Journals (Sweden)

    Shahid Ameen Samra

    2011-05-01

    Full Text Available The synthesis, as well as spectroscopic and thermochemical studies of a novel class of carbazole-4-phenylpyridine co-polymers are described. The synthesis was carried out by a simple and cheaper method compared to the lengthy methods usually adopted for the preparation of carbazole–pyridine copolymers which involve costly catalysts. Thus, two series of polymers were synthesized by a modified Chichibabin reaction, i.e., by the condensation of diacetylated N-alkylcarbazoles with 3-substituted benzaldehydes in the presence of ammonium acetate in refluxing acetic acid. All the polymers were characterized by FTIR, 1H NMR, 13C NMR, UV–vis spectroscopy, fluorimetry, TGA and DSC. The weight average molecular masses (Mw of the polymers were estimated by the laser light scattering (LLS technique.

  16. 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.

  17. Photophysics of α-furil at room temperature and 77 K: Spectroscopic and quantum chemical studies

    Science.gov (United States)

    Kundu, Pronab; Chattopadhyay, Nitin

    2016-06-01

    Steady state and time resolved spectroscopic measurements have been exploited to assign the emissions from different conformations of α-furil (2, 2'-furil) in solution phase at room temperature as well as cryogen (liquid nitrogen, LN2) frozen matrices of ethanol and methylcyclohexane. Room temperature studies reveal a single fluorescence from the trans-planar conformer of the fluorophore or two fluorescence bands coming from the trans-planar and the relaxed skew forms depending on excitation at the nπ∗ or the ππ∗ absorption band, respectively. Together with the fluorescence bands, the LN2 studies in both the solvents unambiguously ascertain two phosphorescence emissions with lifetimes 5 ± 0.3 ms (trans-planar triplet) and 81 ± 3 ms (relaxed skew triplet). Quantum chemical calculations have been performed using density functional theory at CAM-B3LYP/6-311++G∗∗ level to prop up the spectroscopic surveillance. The simulated potential energy curves (PECs) illustrate that α-furil is capable of giving two emissions from each of the S1 and the T1 states - one corresponding to the trans-planar and the other to the relaxed skew conformation. Contrary to the other 1,2-dicarbonyl molecular systems like benzil and α-naphthil, α-furil does not exhibit any fluorescence from its second excited singlet (S2) state. This is ascribed to the proximity of the minimum of the PEC of the S2 state and the hill-top of the PEC of the S1 state.

  18. 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 106M-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. Copyright © 2016 Elsevier B.V. All rights reserved.

  19. Study on the interaction of catechins with human serum albumin using spectroscopic and electrophoretic techniques

    Science.gov (United States)

    Trnková, Lucie; Boušová, Iva; Staňková, Veronika; Dršata, Jaroslav

    2011-01-01

    The interaction between eight naturally occurring flavanols (catechin, epicatechin, gallocatechin, epigallocatechin, catechin gallate, epicatechin gallate, gallocatechin gallate, and epigallocatechin gallate) and human serum albumin (HSA) has been investigated by spectroscopic (fluorescence quenching and UV-Vis absorption) and electrophoretic (native and SDS PAGE) techniques under simulated physiological conditions (pH 7.40, 37 °C). The spectroscopic results confirmed the complex formation for the tested systems. The binding constants and the number of binding sites were obtained by analysis of fluorescence data. The strongest binding affinity to HSA was found for epicatechin gallate and decreased in the order epicatechin gallate ⩾ catechin gallate > epigallocatechin gallate > gallocatechin gallate ≫ epicatechin ⩾ catechin > gallocatechin ⩾ epigallocatechin. All free energy changes possessed negative sign indicating the spontaneity of catechin-HSA systems formation. The binding distances between the donor (HSA) and the acceptors (catechins) estimated by the Förster theory revealed that non-radiation energy transfer from HSA to catechins occurred with high possibility. According to results obtained by native PAGE, the galloylated catechins increased the electrophoretic mobility of HSA, which indicated the change in the molecular charge of HSA, whilst the non-galloylated catechins caused no changes. The ability of aggregation and cross-linking of tested catechins with HSA was not proved by SDS-PAGE. The relationship between the structure characteristics of all tested catechins (e.g. presence of the galloyl moiety on the C-ring, the number of hydroxyl groups on the B-ring, and the spatial arrangement of the substituents on the C-ring) and their binding properties to HSA is discussed. The presented study contributes to the current knowledge in the area of protein-ligand binding, particularly catechin-HSA interactions.

  20. Raman spectroscopic study of a post-medieval wall painting in need of conservation.

    Science.gov (United States)

    Edwards, Howell G M; Farwell, Dennis W; Brooke, Christopher J

    2005-09-01

    Raman spectroscopic studies of four specimens from an important angel wall painting in need of conservation work in a medieval church have provided some information about the pigments and pigment compositions which will influence possible future preservation and restoration strategies. Excitation of the Raman spectra at 1,064 nm in macroscopic mode and at 785 nm in microscopic mode revealed that the white pigment on the angel's wings was a mixture of barytes with calcite and lead white in minor composition. Although the specimens provided were not directly associated with coloured regions of the painting, yellow and blue microcrystals were found and they were identified as chrome yellow and lazurite, respectively. Red and brown particles were identified as cinnabar/vermilion and haematite. Several green particles were also found but could not be identified. The green and blue crystals could be related to neighbouring coloured regions of the artwork and the yellow colour could be identified as a background to the angel figure. Particles of carbon were found to be dispersed throughout the specimens and can be ascribed to soot from candles, heating stoves or oil lamps providing lighting in the church. No evidence for biological deterioration was found from the spectra. The unusual pigment palette is strongly suggestive of a later date of painting than was originally believed but there is a possibility that an earlier rendition exists underneath. Following a review of the spectroscopic data, a more extensive sampling protocol is recommended, from which some stratigraphic evidence could identify the underlying plaster and possible artwork.

  1. 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.

  2. The Near-IR Photometric and Optical Spectroscopic Study of V582 Aurigae

    Science.gov (United States)

    Seog Yoon, Tae; Oh, Hyung-Il

    2015-08-01

    We present the near-IR photometric and optical spectroscopic observational results of the FU Orionis object V582 Aurigae. The near-IR photometric observations with KASINICS and the high resolution optical spectroscopic observations with BOES attached to the 1.8-m reflector have been carried out from February 2013 to March 2015 at Bohyunsan Optical Astronomy Observatory in Korea. The periodic photometric variations of a night time scale and a year time scale in J, H, Ks bands and some typical spectroscopic features of FU Orionis objects are examined and discussed.

  3. Self-scanned photodiode array - High performance operation in high dispersion astronomical spectrophotometry

    Science.gov (United States)

    Vogt, S. S.; Tull, R. G.; Kelton, P.

    1978-01-01

    A multichannel spectrophotometric detector system has been developed using a 1024 element self-scanned silicon photodiode array, which is now in routine operation with the high-dispersion coude spectrograph of the University of Texas McDonald Observatory 2.7-m telescope. Operational considerations in the use of such arrays for high precision and low light level spectrophotometry are discussed. A detailed description of the system is presented. Performance of the detector as measured in the laboratory and on astronomical program objects is described, and it is shown that these arrays are highly effective detectors for high dispersion astronomical spectroscopy.

  4. Investigation of reactive and spectroscopic properties of oxobutanoic acid derivative: Combined spectroscopic, DFT, MD and docking study

    Science.gov (United States)

    Mary, Y. Sheena; Mary, Y. Shyma; Panicker, C. Yohannan; Armaković, Stevan; Armaković, Sanja J.; Narayana, B.; Sarojini, B. K.; Van Alsenoy, C.

    2017-11-01

    The optimized geometry and wavenumbers of 4-[(4-acetylphenyl)amino]-2-methylidene-4-oxobutanoic acid (APAMOB) have been calculated by density functional theory (DFT) using Becke's three-parameters hybrid functional (B3LYP) with 6-311++G(d) (5D, 7F) basis set. The theoretically predicted vibrational wavenumbers were compared with the observed FT-IR and FT-Raman spectra. The NH stretching wavenumber is red shifted in the IR spectrum from the computed wavenumber, which indicates the weakening of the NH bond. The ring breathing mode of the para substituted phenyl ring is assigned at 836 cm-1 experimentally and at 835 cm-1 theoretically. Molecular electrostatic potential map has also been plotted for predicting the reactive sites in the molecule. Using natural bond orbitals analysis hyperconjugative interactions and second order stabilization energies are calculated. Nonlinear optical properties of the molecule are predicted. In order to determine molecule sites that could be sensitive towards electrophilic attacks we have calculated ALIE values and mapped them to electron density surface. In the same way we have also visualized Fukui functions, which helped us to further gain an insight into the local reactivity properties of title molecule. Bond dissociation energies (BDE) have been calculated in order to determine if autoxidation mechanism is possible, while the potential influence of hydrolysis was investigated to calculations of radial distribution functions (RDF) obtained after molecular dynamics (MD) simulations. Molecular docking study suggests that the title compound shows the inhibitory activity against 2-deoxy-d-gluconate 3-dehydrogenase.

  5. 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.

  6. 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.

  7. 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.

  8. RAMAN SPECTROSCOPIC STUDY ON PREDICTION OF TREATMENT RESPONSE IN CERVICAL CANCERS

    Directory of Open Access Journals (Sweden)

    S. RUBINA

    2013-04-01

    Full Text Available Concurrent chemoradiotherapy (CCRT is the choice of treatment for locally advanced cervical cancers; however, tumors exhibit diverse response to treatment. Early prediction of tumor response leads to individualizing treatment regimen. Response evaluation criteria in solid tumors (RECIST, the current modality of tumor response assessment, is often subjective and carried out at the first visit after treatment, which is about four months. Hence, there is a need for better predictive tool for radioresponse. Optical spectroscopic techniques, sensitive to molecular alteration, are being pursued as potential diagnostic tools. Present pilot study aims to explore the fiber-optic-based Raman spectroscopy approach in prediction of tumor response to CCRT, before taking up extensive in vivo studies. Ex vivo Raman spectra were acquired from biopsies collected from 11 normal (148 spectra, 16 tumor (201 spectra and 13 complete response (151 CR spectra, one partial response (8 PR spectra and one nonresponder (8 NR spectra subjects. Data was analyzed using principal component linear discriminant analysis (PC-LDA followed by leave-one-out cross-validation (LOO-CV. Findings suggest that normal tissues can be efficiently classified from both pre- and post-treated tumor biopsies, while there is an overlap between pre- and post-CCRT tumor tissues. Spectra of CR, PR and NR tissues were subjected to principal component analysis (PCA and a tendency of classification was observed, corroborating previous studies. Thus, this study further supports the feasibility of Raman spectroscopy in prediction of tumor radioresponse and prospective noninvasive in vivo applications.

  9. Microwave-assisted synthesis of high-loading, highly dispersed Pt ...

    Indian Academy of Sciences (India)

    assisted synthesis of high-loading, highly dispersed Pt/carbon aerogel catalyst for direct methanol fuel cell. Zhijun Guo Hong Zhu Xinwei Zhang Fanghui Wang Yubao Guo Yongsheng Wei. Volume 34 Issue 3 June 2011 pp 577-581 ...

  10. Four Highly Dispersed Millisecond Pulsars Discovered in the Arecibo PALFA Galactic Plane Survey

    NARCIS (Netherlands)

    Crawford, F.; Stovall, K.; Lyne, A.G.; Stappers, B.W.; Nice, D.J.; Stairs, I.H.; Lazarus, P.; Hessels, J.W.T.; Freire, P.C.C.; Allen, B.; Bhat, N.D.R.; Bogdanov, S.; Brazier, A.; Camilo, F.; Champion, D.J.; Chatterjee, S.; Cognard, I.; Cordes, J.M.; Deneva, J.; Desvignes, G.; Jenet, F.A.; Kaspi, V.M.; Knispel, B.; Kramer, M.; van Leeuwen, J.; Lorimer, D.R.; Lynch, R.; McLaughlin, M.A.; Ransom, S.M.; Scholz, P.; Siemens, X.; Venkataraman, A.

    2012-01-01

    We present the discovery and phase-coherent timing of four highly dispersed millisecond pulsars (MSPs) from the Arecibo PALFA Galactic plane survey: PSRs J1844+0115, J1850+0124, J1900+0308, and J1944+2236. Three of the four pulsars are in binary systems with low-mass companions, which are most

  11. Synthesis and magnetic properties of highly dispersed tantalum carbide nanoparticles decorated on carbon spheres

    CSIR Research Space (South Africa)

    Bhattacharjee, K

    2016-01-01

    Full Text Available The decoration of carbon spheres (CS) by highly dispersed tantalum carbide nanoparticles (TaC NPs) was achieved, for the first time by a unique carbothermal reduction method at 1350 °C for 30 min under reduced oxygen partial pressure. TaC NPs...

  12. In vitro drug interaction of levocetirizine and diclofenac: Theoretical and spectroscopic studies.

    Science.gov (United States)

    Abo Dena, Ahmed S; Abdel Gaber, Sara A

    2017-06-15

    Levocetirizine dihydrochloride is known to interact with some anti-inflammatory drugs. We report here a comprehensive integrated theoretical and experimental study for the in vitro drug interaction between levocetirizine dihydrochloride (LEV) and diclofenac sodium (DIC). The interaction of the two drugs was confirmed by the molecular ion peak obtained from the mass spectrum of the product. Moreover, FTIR and 1 HNMR spectra of the individual drugs and their interaction product were inspected to allocate the possible sites of interaction. In addition, quantum mechanical DFT calculations were performed to search for the interaction sites and to verify the types of interactions deduced from the spectroscopic studies such as charge-transfer and non-bonding π-π interactions. It was found that the studied drugs interact with each other in aqueous solution via four types of interactions, namely, ion-pair formation, three weak hydrogen bonds, non-bonding π-π interactions and charge-transfer from DIC to LEV. Copyright © 2017 Elsevier B.V. All rights reserved.

  13. Spectroscopic diagnostics for liquid lithium divertor studies on National Spherical Torus Experiment.

    Science.gov (United States)

    Soukhanovskii, V A; Roquemore, A L; Bell, R E; Kaita, R; Kugel, H W

    2010-10-01

    The use of lithium-coated plasma facing components for plasma density control is studied in the National Spherical Torus Experiment (NSTX). A recently installed liquid lithium divertor (LLD) module has a porous molybdenum surface, separated by a stainless steel liner from a heated copper substrate. Lithium is deposited on the LLD from two evaporators. Two new spectroscopic diagnostics are installed to study the plasma surface interactions on the LLD: (1) A 20-element absolute extreme ultraviolet (AXUV) diode array with a 6 nm bandpass filter centered at 121.6 nm (the Lyman-α transition) for spatially resolved divertor recycling rate measurements in the highly reflective LLD environment, and (2) an ultraviolet-visible-near infrared R=0.67 m imaging Czerny-Turner spectrometer for spatially resolved divertor D I, Li I-II, C I-IV, Mo I, D(2), LiD, CD emission and ion temperature on and around the LLD module. The use of photometrically calibrated measurements together with atomic physics factors enables studies of recycling and impurity particle fluxes as functions of LLD temperature, ion flux, and divertor geometry.

  14. NLOphoric multichromophoric auxiliary methoxy aided triphenylamine D-π-A chromophores - Spectroscopic and computational studies

    Science.gov (United States)

    Erande, Yogesh; Kothavale, Shantaram; Sreenath, Mavila C.; Chitrambalam, Subramaniyan; Joe, Isaac H.; Sekar, Nagaiyan

    2017-11-01

    Molecules containing methoxy supported triphenylamine as strong electron-donor and dicyanovinyl as electron-acceptor groups interacting via isophorone as a configurationally locked polyene π-conjugated bridge are studied for their nonlinear optical properties. The photophysical study of examined chromophores in non-polar and polar solvents suggest that they exhibit strong emission solvatochromism and significant charge transfer characteristics supported by Lippert-Mataga plots and Generalised Mulliken Hush analysis. Linear and nonlinear optical properties as well as electronic properties measured by spectroscopic methods and cyclic voltametry and supported by DFT calculation were used to elucidate the structure property relationships. All three chromophores exhibit very high thermal stabilities with the decomposition temperatures higher than 340°C. The vibrational motions play very important role in determining the overall NLO response styryl chromophores which was established by DFT study. Dye 3 with maximum nonlinear optical susceptibility among three D-π-A systems proves that the multibranched push-pull chromophores exhibit a higher third order nonlinear susceptibility and justifies the design strategy.

  15. Synthesis, magnetic and Mössbauer spectroscopic studies of Cr doped lithium ferrite nanoparticles

    Energy Technology Data Exchange (ETDEWEB)

    Srivastava, Manish [Advanced Materials Research Institute for BIN Fusion Technology (BK Plus Global Program) and Department of BIN Fusion Technology, Chonbuk National University, Jeonju, Jeonbuk 561-756 (Korea, Republic of); Department of Physics, Motilal Nehru National Institute of Technology, Allahabad, Allahabad 211004 (India); Layek, Samar [Department of Physics, Indian Institute of Technology, Kanpur 208016 (India); Singh, Jay [Department of Applied Chemistry and Polymer Technology, Delhi Technological University, Shahbad Daulatpur, Main Bawana Road, Delhi 110042 (India); Das, Ashok Kumar [Advanced Materials Research Institute for BIN Fusion Technology (BK Plus Global Program) and Department of BIN Fusion Technology, Chonbuk National University, Jeonju, Jeonbuk 561-756 (Korea, Republic of); Verma, H.C. [Department of Physics, Indian Institute of Technology, Kanpur 208016 (India); Ojha, Animesh K. [Department of Physics, Motilal Nehru National Institute of Technology, Allahabad, Allahabad 211004 (India); Kim, Nam Hoon [Advanced Materials Research Institute for BIN Fusion Technology (BK Plus Global Program) and Department of BIN Fusion Technology, Chonbuk National University, Jeonju, Jeonbuk 561-756 (Korea, Republic of); Lee, Joong Hee, E-mail: jhl@chonbuk.ac.kr [Advanced Materials Research Institute for BIN Fusion Technology (BK Plus Global Program) and Department of BIN Fusion Technology, Chonbuk National University, Jeonju, Jeonbuk 561-756 (Korea, Republic of)

    2014-04-05

    Highlights: • Chromium doped lithium ferrite nanoparticles have been synthesized at different pH. • Distributions of cations over the tetrahedral/octahedral voids have been adjusted. • Octahedral site is more preferable for Fe{sup 3+} at higher pH. • Magnetic properties of the samples have been tuned by pH variation. -- Abstract: Lithium-based ferrites are promising and potential magnetic materials for microwave applications. They possess a spinel (AB{sub 2}O{sub 4}) type crystal structure, where the distributions of metal cations over the tetrahedral (A) and octahedral (B) voids play a crucial role for exhibiting different physical properties. Among various parameter of synthesis, pH is an important factor that influences the cation distribution over A and B voids, overall growth of the nanoparticles and different physical properties. In the present work single phase Cr substituted lithium ferrite nanoparticles have been synthesized by the sol–gel method at different pH. The phase identification and crystallite size have been probed by X-ray diffraction studies. The crystallite size changes by 44.2–48.8 nm upon varying the pH from 3.5 to 11.5. In order to investigate the cations distribution at A/B sites, Mössbauer spectroscopic measurements were done. The values of magnetic hyperfine field obtained from the Mössbauer data for the A and B sites are ≈49.5 T and 51 T, respectively. Moreover, it is observed that the area ratio of B site to A site increases with increasing the pH. This observation further suggests that the B site is more preferable for Fe{sup 3+} cations at higher pH than the A site. The magnetic parameter such as saturation magnetization (M{sub s}), remanent magnetization (M{sub r}), coercive field (H{sub C}) and squareness (S) are determined by vibrating sample magnetometer (VSM) measurements, which show a consistent increase with increasing pH. The reason for the variation in magnetic properties has been explained on the basis of

  16. 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.

  17. 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.

  18. 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.

  19. Development of Conductive Boron-Doped Diamond Electrode: A microscopic, Spectroscopic, and Voltammetric Study

    Directory of Open Access Journals (Sweden)

    Kevin E. Bennet

    2013-12-01

    Full Text Available Building on diamond characteristics such as hardness, chemical inertness and low electron emission threshold voltage, the current microscopic, spectroscopic and voltammetric investigations are directed towards improving the properties of electrode coating materials for their future use in clinical studies of deep brain stimulation via fast-scan cyclic voltammetry (FSCV. In this study we combine the capabilities of confocal Raman mapping in providing detailed and accurate analysis of local distributions of material constituents in a series of boron-doped polycrystalline diamond films grown by chemical vapor deposition, with information from the more conventional techniques of scanning electron microscopy (SEM and infrared absorption spectroscopy. Although SEM images show a uniform distribution of film crystallites, they have the limitation of being unable to differentiate the distribution of boron in the diamond. Values of 1018–1021 atoms/cm3 of boron content have been estimated from the absorption coefficient of the 1290 cm−1 infrared absorption band and from the 500 cm−1 Raman vibration. The observed accumulation of boron atoms and carbon sp2 impurities at the grain boundaries suggests that very high doping levels do not necessarily contribute to improvement of the material’s conductivity, corroborating with voltammetric data. FSCV results also indicate an enhanced stability of analyte detection.

  20. 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.

  1. LED phototherapy on midpalatal suture after rapid maxilla expansion: a Raman spectroscopic study

    Science.gov (United States)

    Rosa, Cristiane B.; Habib, Fernando Antonio L.; de Araújo, Telma M.; dos Santos, Jean N.; Cangussu, Maria Cristina T.; Barbosa, Artur Felipe S.; de Castro, Isabele Cardoso V.; Soares, Luiz Guilherme P.; Pinheiro, Antonio L. B.

    2015-03-01

    A quick bone formation after maxillary expansion would reduce treatment timeand the biomodulating effects of LED light could contribute for it. The aim of this study was to analyze the effect of LED phototherapy on the acceleration of bone formation at the midpalatal suture after maxilla expansion. Thirty rats divided into 6 groups were used on the study at 2 time points - 7 days: Control; Expansion; and Expansion + LED; and 14 days: Expansion; Expansion + LED in the first week; Expansion and LED in the first and second weeks. LED irradiation occurred at every 48 h during 2 weeks. Expansion was accomplished using a spatula and maintained with a triple helicoid of 0.020" stainless steel orthodontic wire. A LED light (λ850 ± 10nm, 150mW ± 10mW, spot of 0.5cm2, t=120 sec, SAEF of 18J/cm2) was applied in one point in the midpalatal suture immediately behind the upper incisors. Near infrared Raman spectroscopic analysis of the suture region was carried and data submitted to statistical analyzes (p≤0.05). Raman spectrum analysis demonstrated that irradiation increased hydroxyapatite in the midpalatal suture after expansion. The results of this indicate that LED irradiation; have a positive biomodulation contributing to the acceleration of bone formation in the midpalatal suture after expansion procedure.

  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. Complexation of enalapril maleate with beta-cyclodextrin: NMR spectroscopic study in solution

    Directory of Open Access Journals (Sweden)

    Syed Mashhood Ali

    2006-07-01

    Full Text Available A detailed NMR (¹H , COSY, ROESY spectroscopic study of complexation of enalapril maleate with beta-cyclodextrin was carried out. The ¹H NMR spectrum of enalapril maleate confirmed the existence of cis-trans equilibrium in solution, possibly due to hindered rotation along the amide bond. The cis-trans ratio remained almost the same in the presence of beta-cyclodextrin but in one case it was found significantly different which suggests a catalytic role of beta-cyclodextrin in the isomerization. ¹H NMR titration studies confirmed the formation of an enalapril-beta-cyclodextrin inclusion complex as evidenced by chemical shift variations in the proton resonances of both the host and the guest. The stoichiometry of the complex was determined to be 2:1 (guest: host. The mode of penetration of the guest into the beta-cyclodextrin cavity as well as the structure of the complex were established using ROESY spectroscopy.

  4. 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.

  5. An Infrared Spectroscopic Study Toward the Formation of Alkylphosphonic Acids and Their Precursors in Extraterrestrial Environments

    Science.gov (United States)

    Turner, Andrew M.; Abplanalp, Matthew J.; Blair, Tyler J.; Dayuha, Remwilyn; Kaiser, Ralf I.

    2018-01-01

    The only known phosphorus-containing organic compounds of extraterrestrial origin, alkylphosphonic acids, were discovered in the Murchison meteorite and have accelerated the hypothesis that reduced oxidation states of phosphorus were delivered to early Earth and served as a prebiotic source of phosphorus. While previous studies looking into the formation of these alkylphosphonic acids have focused on the iron–nickel phosphide mineral schreibersite and phosphorous acid as a source of phosphorus, this work utilizes phosphine (PH3), which has been discovered in the circumstellar envelope of IRC +10216, in the atmosphere of Jupiter and Saturn, and believed to be the phosphorus carrier in comet 67P/Churyumov–Gerasimenko. Phosphine ices prepared with interstellar molecules such as carbon dioxide, water, and methane were subjected to electron irradiation, which simulates the secondary electrons produced from galactic cosmic rays penetrating the ice, and probed using infrared spectroscopy to understand the possible formation of alkylphosphonic acids and their precursors on interstellar icy grains that could become incorporated into meteorites such as Murchison. We present the first study and results on the possible synthesis of alkylphosphonic acids produced from phosphine-mixed ices under interstellar conditions. All functional groups of alkylphosphonic acids were detected through infrared spectroscopically, suggesting that this class of molecules can be formed in interstellar ices.

  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. 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).

  8. Preparation of highly dispersed tungsten oxide on MCM-41 via atomic layer deposition and its application to butanol dehydration.

    Science.gov (United States)

    Kim, Hyeonjoo; Jeong, Soyeon; Kim, Do Heui; Park, Young-Kwon; Jeon, Jong-Ki

    2012-07-01

    Highly dispersed tungsten oxide on MCM-41 was synthesized using a novel atomic layer deposition (ALD) method. BET, XRD, XPS, NH3-TPD, and pyridine-IR were used to study the physicochemical properties of the supported tungsten oxides. In this study, the maximum loading of tungsten oxide on MCM-41 that could be prepared using the modified ALD method was 27.0 wt%. It was confirmed that the textural properties of the mesoporous silica were maintained after tungsten oxide loading. The NH3-TPD and Py-IR results indicated that weak acid sites, mainly Lewis acid sites, were produced over the WO3/MCM-41 samples. Moreover, 2-butanol dehydration was performed to demonstrate the potential advantages of the WO3/MCM-41 catalysts. The WO3/MCM-41 catalyst with 27.0 wt% tungsten oxide loading showed the highest activity in the dehydration of 2-butanol, which was attributed to the highest overall number of acid sites among the WO3/MCM-41 catalysts. The highly dispersed tungsten oxide on MCM-41 prepared via ALD can be an effective catalyst for producing butenes through 2-butanol dehydration.

  9. 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.

  10. Spectroscopic studies on the interaction between chalcone and bovine serum albumin

    Energy Technology Data Exchange (ETDEWEB)

    Naik, Keerti M.; Nandibewoor, Sharanappa T., E-mail: stnandibewoor@yahoo.com

    2013-11-15

    The interaction between chalcone and bovine serum albumin (BSA) has been studied by spectroscopic techniques under physiological condition. By the analysis of fluorescence spectrum and fluorescence intensity, it was observed that the chalcone has a strong ability to quench the intrinsic fluorescence with BSA through a static quenching procedure and non-radiation energy transfer were the main reasons for the fluorescence quenching. The association constants of chalcone with BSA were determined at different temperatures based on fluorescence quenching results. The positive entropy change and enthalpy change indicated that the interaction of chalcone and BSA was driven mainly by hydrophobic forces. The process of binding was a spontaneous process in which Gibbs free energy change was negative. The distance, r, between donor (BSA) and acceptor (chalcone) was obtained according to the Forster's theory of non-radiation energy transfer. The UV–vis, CD, FT-IR, synchronous and 3-D spectral results revealed the changes in the secondary structure of BSA upon interaction with chalcone. The effects of some common metal ions on binding of BSA–chalcone complex were also investigated. -- Highlights: • We explored the interaction between chalcone and BSA by fluorescence spectroscopy. • The fluorescence quenching mechanism was static quenching. • The binding constants and thermodynamic parameters were calculated. • The interaction is driven mainly by hydrophobic force. • The binding of chalcone to BSA induced changes in the secondary structure of BSA.

  11. Newly synthesized dihydroquinazoline derivative from the aspect of combined spectroscopic and computational study

    Science.gov (United States)

    El-Azab, Adel S.; Mary, Y. Sheena; Mary, Y. Shyma; Panicker, C. Yohannan; Abdel-Aziz, Alaa A.-M.; El-Sherbeny, Magda A.; Armaković, Stevan; Armaković, Sanja J.; Van Alsenoy, Christian

    2017-04-01

    In this work, spectroscopic characterization of 2-(2-(4-oxo-3-phenethyl-3,4-dihydroquinazolin-2-ylthio)ethyl)isoindoline-1,3-dione have been obtained with experimentally and theoretically. Complete assignments of fundamental vibrations were performed on the basis of the potential energy distribution of the vibrational modes and good agreement between the experimental and scaled wavenumbers has been achieved. Frontier molecular orbitals have been used as indicators of stability and reactivity. Intramolecular interactions have been investigated by NBO analysis. The dipole moment, linear polarizability and first and second order hyperpolarizability values were also computed. In order to determine molecule sites prone to electrophilic attacks DFT calculations of average local ionization energy (ALIE) and Fukui functions have been performed as well. Intra-molecular non-covalent interactions have been determined and analyzed by the analysis of charge density. Stability of title molecule have also been investigated from the aspect of autoxidation, by calculations of bond dissociation energies (BDE), and hydrolysis, by calculations of radial distribution functions after molecular dynamics (MD) simulations. In order to assess the biological potential of the title compound a molecular docking study towards breast cancer type 2 complex has been performed.

  12. 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.

  13. Low temperature Mössbauer spectroscopic studies on Sm3+ doped Zn-Mn ferrites

    Science.gov (United States)

    Jagadeesha Angadi, V.; Kubrin, S. P.; Sarychev, D. A.; Matteppanavar, Shidaling; Rudraswamy, B.; Liu, Hsiang-Lin; Praveena, K.

    2017-11-01

    For the first time, we report on the low temperature Mössbauer spectroscopic study of Zn2+0.5Mn2+0.5Sm3+xFe3+2-xO4 (where x = 0.01-0.05) prepared by the modified solution combustion method using a mixture of urea and glucose as a fuel. The Mössbauer spectroscopy at room and low temperatures was applied to understand the magnetic properties of the samples. The room temperature Mössbauer spectroscopy results suggest that the occupation of the octahedral sites by Sm3+ ions leads to the distortion enhancement of 57Fe nuclei environments, which leads to an increase in quadrupole splitting Δ values of D2 and D3 doublets. The low temperature Mössbauer spectroscopy results indicate that the presence of Sm3+ ions in the octahedron sites causes the decrease in the number of Fe-O-Fe chains. The transformation of Mössbauer spectra doublets into Zeeman sextets is accompanied by a significant decrease in the magnitude IM of Mössbauer spectra intensity within the 0-1.2 mm/s velocity range normalized to its value at 300 K. This drop in the temperature dependence of IM allows one to obtain the magnetic phase transition temperature TM from the Mössbauer experiment.

  14. WIYN open cluster study. LX. Spectroscopic binary orbits in NGC 6819

    Energy Technology Data Exchange (ETDEWEB)

    Milliman, Katelyn E.; Mathieu, Robert D.; Gosnell, Natalie M. [Department of Astronomy, University of Wisconsin-Madison, 475 North Charter Street Madison, WI 53706 (United States); Geller, Aaron M. [Center for Interdisciplinary Exploration and Research in Astrophysics (CIERA), Northwestern University, 2145 Sheridan Road, Evanston, IL 60208 (United States); Meibom, Søren [Harvard-Smithsonian Center for Astrophysics, 60 Garden Street, Cambridge, MA 02138 (United States); Platais, Imants, E-mail: milliman@astro.wisc.edu [Department of Physics and Astronomy, Johns Hopkins University, 3400 North Charles Street, Baltimore, MD 21218 (United States)

    2014-08-01

    We present the current state of the WOCS radial-velocity (RV) survey for the rich open cluster NGC 6819 (2.5 Gyr) including 93 spectroscopic binary orbits with periods ranging from 1.5 to 8000 days. These results are the product of our ongoing RV survey of NGC 6819 using the Hydra Multi-Object Spectrograph on the WIYN 3.5 m telescope. We also include a detailed analysis of multiple prior sets of optical photometry for NGC 6819. Within a 1° field of view, our stellar sample includes the giant branch, the red clump, and blue straggler candidates, and extends to almost 2 mag below the main sequence (MS) turnoff. For each star observed in our survey we present all RV measurements, the average RV, and velocity variability information. Additionally, we discuss notable binaries from our sample, including eclipsing binaries (WOCS 23009, WOCS 24009, and WOCS 40007), stars noted in Kepler asteroseismology studies (WOCS 4008, WOCS 7009, and WOCS 8007), and potential descendants of past blue stragglers (WOCS 1006 and WOCS 6002). We find the incompleteness-corrected binary fraction for all MS binaries with periods less than 10{sup 4} days to be 22% ± 3% and a tidal circularization period of 6.2{sub −1.1}{sup +1.1} days for NGC 6819.

  15. Chiral alkylated-aniline as a noninvasive fluorescence sensor: Spectroscopic and molecular modeling studies

    Science.gov (United States)

    Sengupta, Bidisha; Mukherjee, Chirantan Sen; Chakraborty, Sandipan; Muhammad, Maria Jones; Gladney, William; Armstrong, George

    2017-12-01

    Aniline, heterocyclic aromatic amines, and arylamines are known carcinogens. Recently aniline mustard has come into prominence as a novel anticancer agent. In this project, microwave irradiation has been used to synthesize an optically active alkylated aniline namely 2,6-dimethyl-4-(1-(p-tolyl)ethyl)aniline (abbreviated DMPA). The presence of quartet and doublet peaks in NMR and a single chromatogram in HPLC verified that the final product DMPA, prepared from the synthesis reactions, had no major impurities. By using a Lux chiral column in HPLC, two peaks have been detected in the chromatogram, which correspond to two enantiomers of the chiral aniline derivative. Fluorescence spectroscopic measurements on DMPA indicated conspicuous dependence of its emission behavior on the polarity (in terms of the empirical polarity parameter ET(30)) of the homogeneous solvents used, a property important for an optical sensor. The nature of the emission profiles, along with the relevant parameter namely wavelength at emission maximum (λemmax) is used to infer the distribution, binding and microenvironment of the DMPA molecules in human serum albumin protein (HSA). DMPA is weakly fluorescent in aqueous buffer medium, with a dramatic enhancement in the fluorescence emission in the presence of HSA. Molecular modeling studies have been carried out on the two enantiomers (R and S) of DMPA with HSA. The implications of these findings are examined in relation to the potentialities of DMPA as a novel fluorescence sensor for biological systems.

  16. 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.

  17. 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.

  18. Raman spectroscopic study of the oxidation state of Eu in molten LiCl-KCl

    Energy Technology Data Exchange (ETDEWEB)

    Park, Seung; Yun, Jong-Il [KAIST, Daejeon(Korea, Republic of)

    2016-10-15

    Spectroscopy can provide high reliability for the quantitative analysis of such system. The molar absorptivity of Eu(II) at 325 nm is reported as about 1645 M{sup -1}cm{sup -1}, which is too high to apply to higher concentration. A high-temperature Raman spectroscopy has been set and employed for analyzing the molecular structure and coordination complex and investigating the oxidation state of europium in molten LiCl-KCl. Europium can be present in divalent state while many other lanthanides exist in trivalent state. The thermodynamic properties of europium ions have been studied using electrochemical methods, spectroscopic methods, and EPR technique. Although there has been discrepancy of the reduced amount of europium in previous works, the majority of Eu(III) is thought to be reduced to Eu(II) in molten LiCl-KCl spontaneously at relatively low concentration (< 7.5 × 10{sup -4} M). Raman spectroscopy was employed to investigate the oxidation state of EuClx in LiCl-KCl at 500 .deg. C. The Raman scattering results suggest the majority of trivalent europium is reduced to divalent state with the composition change by vaporization. The Raman bands show highly asymmetric structure, quite different from regular octahedral structure.

  19. 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.

  20. Synthesis, spectroscopic, DFT and in vitro biological studies of vanadium(III) complexes of aryldithiocarbonates

    Science.gov (United States)

    Andotra, Savit; Kumar, Sandeep; Kour, Mandeep; Vikas; Chayawan; Sharma, Vishal; Jaglan, Sundeep; Pandey, Sushil. K.

    2017-06-01

    Vanadium(III) tris(dithiocarbonates), [(ROCS2)3V] (R = o-, m-, p-CH3C6H4 and 4-Cl-3-CH3C6H3) and donor stabilized addition complexes [(ROCS2)2V(Cl)·L] [L = NC5H5 or P(C6H5)3] were synthesized and characterized by elemental analyses, IR, mass, TGA/DTA, SEM magnetic susceptibility and heteronuclear NMR (1H, 13C and 31P) spectroscopic studies. The cytotoxicity of the complexes was measured in vitro using the cultivated human cell lines. In addition, the antioxidant activities of the ligands and its vanadium complexes were also investigated through their scavenging effect on DPPH radicals. The antimicrobial activity of ligands and some complexes has been conducted against three bacterial strains and fungus. The density functional theory (DFT) calculations of ligands and vanadium complexes were performed by the DFT/B3LYP/LANL2DZ method to obtain the optimized molecular geometry, vibrational frequencies, the highest occupied molecular orbital (HOMO), the lowest unoccupied molecular orbital (LUMO), thermodynamic properties and various other quantum-mechanical parameters.

  1. 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.

  2. Application of spectroscopic techniques for the analysis of kidney stones: a pilot study

    Science.gov (United States)

    Shameem, K. M., Muhammed; Chawla, Arun; Bankapur, Aseefhali; Unnikrishnan, V. K.; Santhosh, C.

    2016-03-01

    Identification and characterization of kidney stone remains one of the important analytical tasks in the medical field. Kidney stone is a common health complication throughout the world, which may cause severe pain, obstruction and infection of urinary tract, and can lead to complete renal damage. It commonly occurs in both sexes regardless of age. Kidney stones have different composition, although each stones have a major single characteristic component. A complete understanding of a sample properties and their function can only be feasible by utilizing elemental and molecular information simultaneously. Two laser based analytical techniques; Laser Induced Breakdown spectroscopy (LIBS) and Raman spectroscopy have been used to study different types of kidney stones from different patients. LIBS and Raman spectroscopy are highly complementary spectroscopic techniques, which provide elemental and molecular information of a sample. Q-switched Nd:YAG laser at 355 nm laser having energy 17mJ per pulse at 10 Hz repetition rate was used for getting LIBS spectra. Raman measurements were carried out using a home assembled micro-Raman spectrometer. Using the recorded Raman spectra of kidney stones, we were able to differentiate different kinds of kidney stones. LIBS spectra of the same stones are showing the evidence of C, Ca, H, and O and also suggest the presence of certain pigments.

  3. Chiral alkylated-aniline as a noninvasive fluorescence sensor: Spectroscopic and molecular modeling studies.

    Science.gov (United States)

    Sengupta, Bidisha; Mukherjee, Chirantan Sen; Chakraborty, Sandipan; Muhammad, Maria Jones; Gladney, William; Armstrong, George

    2017-12-05

    Aniline, heterocyclic aromatic amines, and arylamines are known carcinogens. Recently aniline mustard has come into prominence as a novel anticancer agent. In this project, microwave irradiation has been used to synthesize an optically active alkylated aniline namely 2,6-dimethyl-4-(1-(p-tolyl)ethyl)aniline (abbreviated DMPA). The presence of quartet and doublet peaks in NMR and a single chromatogram in HPLC verified that the final product DMPA, prepared from the synthesis reactions, had no major impurities. By using a Lux chiral column in HPLC, two peaks have been detected in the chromatogram, which correspond to two enantiomers of the chiral aniline derivative. Fluorescence spectroscopic measurements on DMPA indicated conspicuous dependence of its emission behavior on the polarity (in terms of the empirical polarity parameter ET(30)) of the homogeneous solvents used, a property important for an optical sensor. The nature of the emission profiles, along with the relevant parameter namely wavelength at emission maximum (λem(max)) is used to infer the distribution, binding and microenvironment of the DMPA molecules in human serum albumin protein (HSA). DMPA is weakly fluorescent in aqueous buffer medium, with a dramatic enhancement in the fluorescence emission in the presence of HSA. Molecular modeling studies have been carried out on the two enantiomers (R and S) of DMPA with HSA. The implications of these findings are examined in relation to the potentialities of DMPA as a novel fluorescence sensor for biological systems. Copyright © 2017 Elsevier B.V. All rights reserved.

  4. 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.

  5. Pb(II) binding to humic substances: an equilibrium and spectroscopic study.

    Science.gov (United States)

    Orsetti, Silvia; Marco-Brown, Jose L; Andrade, Estela M; Molina, Fernando V

    2013-08-06

    The binding of Pb(II) to humic acids is studied through an approach combining equilibrium and spectroscopic measurements. The methods employed are potentiometric and fluorometric titrations, fluorescence excitation-emission matrices (EEM) and IR spectroscopy. Potentiometric titration curves are analyzed using the NICA equations and an electrostatic model treating the humic particles as an elastic polyelectrolyte network. EEMs are analyzed using parallel factor analysis, decomposing the signal in its independent components and finding their dependence on Pb(II) activity. Potentiometric results are consistent with bimodal affinity distributions for Pb(II) binding, whereas fluorometric titrations are explained by monomodal distributions. EEM analysis is consistent with three independent components in the humic fluorescence response, which are assigned to moieties with different degree of aromaticity. All three components show a similar quenching behavior upon Pb(II) binding, saturating at relatively low Pb(II) concentrations. This is attributed to metal ion induced aggregation of humic molecules, resulting in the interaction between the aromatic groups responsible for fluorescence; this is also consistent with IR spectroscopy results. The observed behavior is interpreted considering that initial metal binding (observed as strongly binding sites), correspond to bi- or multidentate complexation to carboxylate groups, including binding between groups of different humic molecules, promoting aggregation; further metal ions (observed as weakly binding sites) bind to single ligand groups.

  6. 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.

  7. 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.

  8. Hydrate formation during wet granulation studied by spectroscopic methods and multivariate analysis

    DEFF Research Database (Denmark)

    Jørgensen, Anna; Rantanen, Jukka; Karjalainen, Milja

    2002-01-01

    ) Raman spectroscopy was compared with near-infrared spectroscopy (NIR) in following hydrate formation of drugs during wet granulation (off-line). To perform an at-line process analysis, the effect of water addition was monitored by NIR spectroscopy and principal components analysis (PCA). The changes...... gave information related to the drug molecule itself. The XRPD confirmed the spectroscopic results. PCA with three principal components explained 99.9 of the spectral variation in the second derivative NIR spectra. CONCLUSIONS: Both CCD Raman and NIR spectroscopic methods can be applied to monitoring...... in the crystal arrangements were verified by using X-ray powder diffraction (XRPD). RESULTS: Hydrate formation of theophylline and caffeine could be followed by CCD Raman spectroscopy. The NIR and Raman spectroscopic results were consistent with each other. NIR revealed the state of water, and Raman spectroscopy...

  9. 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.

  10. Phylogeography of a habitat specialist with high dispersal capability: the Savi's Warbler Locustella luscinioides.

    Directory of Open Access Journals (Sweden)

    Júlio M Neto

    Full Text Available In order to describe the influence of Pleistocene glaciations on the genetic structure and demography of a highly mobile, but specialized, passerine, the Savi's Warbler (Locustella luscinioides, mitochondrial DNA sequences (ND2 and microsatellites were analysed in c.330 individuals of 17 breeding and two wintering populations. Phylogenetic, population genetics and coalescent methods were used to describe the genetic structure, determine the timing of the major splits and model the demography of populations. Savi's Warblers split from its sister species c.8 million years ago and have two major haplotype groups that diverged in the early/middle Pleistocene. One of these clades originated in the Balkans and is currently widespread, showing strong evidence for population expansion; whereas the other is restricted to Iberia and remained stable. Microsatellites agreed with a genetic break around the Pyrenees, but showed considerable introgression and a weaker genetic structure. Both genetic markers showed an isolation-by-distance pattern associated with the population expansion of the eastern clade. Breeding populations seem to be segregated at the wintering sites, but results on migratory connectivity are preliminary. Savi's Warbler is the only known migratory bird species in which Iberian birds did not expand beyond the Pyrenees after the last glaciation. Despite the long period of independent evolution of western and eastern populations, complete introgression occurred when these groups met in Iberia. Mitochondrial sequences indicated the existence of refugia-within-refugia in the Iberian Peninsula during the last glacial period, which is surprising given the high dispersal capacity of this species. Plumage differences of eastern subspecies seemed to have evolved recently through natural selection, in agreement with the glacial expansion hypothesis. This study supports the great importance of the Iberian Peninsula and its role for the conservation

  11. Spectroscopic study of gel grown L-Valine Zinc Glycine Thiourea Sulfate (VZGTS) crystal: A novel NLO crystal

    Science.gov (United States)

    Rathod, Kiran T.; Patel, I. B.

    2017-05-01

    In recent years, organometalic non linear optical (NLO) materials have attained immense appeal form researchers due to its range of technological applications in photonic field and optoelectronic technology. In present research work, novel semi organic NLO L-Valine Zinc Glycine Thiourea Sulfate crystals (VZGTS) with different morphologies were grown by gel method at ambient temperature. Presence and identification of functional groups were confirmed by FITR analysis. Spectroscopic studies were carried out for it. The UV-Vis spectroscopy is recorded for crystal. PL study stats that the crystal has insulating nature. Spectroscopic study shows that this crystal has good transparency in the case of fundamental wavelength of Nd : YAG laser. Second Harmonic Generation (SHG) efficiency was confirmed by Kurtz - Perry powder method. Results are discussed in the paper.

  12. Mineralogical Characterization Studies of Ancient Potteries of Tamilnadu, India by FT-IR Spectroscopic Technique

    Directory of Open Access Journals (Sweden)

    R. Ravisankar

    2010-01-01

    Full Text Available We report the spectroscopic investigation of ancient potteries excavated in Tamilnadu. Qualitative analyses were carried out to determine the major and minor constituent minerals present in the samples from the band position or location of the peaks. From the prominent IR absorption peaks, the minerals were identified with the available literature are the quartz, orthoclase, albite, magnetite, hematite, kaolinite, montmorillonite, illite, gypsum and calcite. The interpretation of results is made from the IR characteristics absorption bands. Spectroscopic results indicates that these potteries were refried to a less than 900 °C.

  13. 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.

  14. 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.

  15. 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.

  16. Spectroscopic Studies of Solar Corona VI: Trend in Line-width ...

    Indian Academy of Sciences (India)

    We have obtained spectroscopic observations in coronal emission lines by choosing two lines simultaneously, one [Fe X] 6374 Å and the other [Fe XI] 7892 Å or [Fe XIII] 10747 Å or [Fe XIV] 5303 Å. We found that in 95 per cent of the coronal loops observed in 6374 Å, the FWHM of the emission line increases with height ...

  17. 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,…

  18. Optical properties of ultrathin CIGS films studied by spectroscopic ellipsometry assisted by chemical engineering

    Science.gov (United States)

    Loubat, Anaïs; Eypert, Céline; Mollica, Fabien; Bouttemy, Muriel; Naghavi, Negar; Lincot, Daniel; Etcheberry, Arnaud

    2017-11-01

    CIGS (Cu(In1-x,Gax)Se2) based devices are very efficient for photovoltaic conversion. A non-destructive optical study of CIGS is an important challenge as for evaluation of the material quality, and for device modeling. Spectroscopic Ellipsometry (SE) is well adapted for a quantitative characterization only if the handicaps of the roughness limitation, the oxidized surface, or the compositional gradient are minimized. For this SE study, ungraded and thin CIGS samples are prepared with GGI (x) ratio (=[Ga]/([Ga] + [In])) ranging from 0.15 to 0.60. Thanks to chemical engineering based on acidic bromine solution etching and/or HCl de-oxidation, the SE experiments are performed on flattened surfaces, and also, on as grown de-oxidized samples. Using assumptions based on XPS, AFM and SEM complementary characterizations, we give proof of oxide free flattening surfaces and chemical homogeneity in depth. Using these observations, the SE data are modeled on the basis of a three layer model using an Adachi/Tauc-Lorentz formula for the CIGS dispersion. The optical gap values are determined in good agreement with the x ratio measured by the other characterization techniques. SE is able to well estimate the thickness and roughness variations on each sample. Furthermore, the CIGS optical constant extracted on such reference flat surfaces are then applied to the as grown-de-oxidized surfaces, enabling to describe the SE data obtained on rougher surfaces. A complete consistency of the proposed model is shown as well as the capability of SE to be sensitive to the chemistry of the surface.

  19. Calorimetric and spectroscopic studies on solvation energetics for H₂ storage in the CO₂/HCOOH system.

    Science.gov (United States)

    Fink, Cornel; Katsyuba, Sergey; Laurenczy, Gabor

    2016-04-28

    Solvents playing a crucial role in many chemical reactions and additives can be used to shift the reaction equilibrium. Herein we study the enthalpy of mixing for selected solvents (aqueous, organic) and basic additives (amines, aqueous KOH) when mixed with formic acid with the aim to optimize hydrogen storage/delivery in the CO2/HCOOH system. Formic acid, resulting from carbon dioxide hydrogenation, reaches highest yields when effectively "removed" from the reaction equilibrium. In terms of energy efficiency, any heat released during CO2 hydrogenation has to be reused in the reverse reaction, during the production of hydrogen. In any scenario, the usage of basic chemicals, non-innocent solvents, causes higher energy release in CO2 hydrogenation, which has to be reused in the hydrogen delivery process. Therefore, the enthalpy of mixing is a valuable parameter for designing hydrogen storage devices since it allows the estimation of energy balance for the CO2 hydrogenation/H2 liberation cycle. The highest formic acid concentrations in direct catalytic CO2 hydrogenation under acidic conditions were reached in DMSO. DMSO exhibits considerably stronger interactions with formic acid compared to water as was observed in calorimetric measurements. This difference can be ascribed, at least partly, to stronger hydrogen bonding of FA to DMSO than to water in the corresponding solutions, examined by a combination of IR spectroscopic and quantum chemical studies. Furthermore, the investigation of DMSO/FA- and water/FA systems by (1)H- and (13)C-NMR spectroscopy revealed that only 1 : 1 aggregates are formed in the DMSO solutions of FA in a broad concentration range, while the stoichiometry and the number of the FA-water aggregates essentially depend on the concentration of aqueous solutions.

  20. Highly dispersive α″-Fe16N2 particle synthesis using hydroxyapatite coating

    Science.gov (United States)

    Nagai, Daisuke; Kinemuchi, Yoshiaki; Suzuki, Kazuyuki; Towata, Atsuya; Yasuoka, Masaki

    2015-05-01

    Alpha″-Fe16N2 nanoparticles (NPs) with high magnetic crystalline anisotropy are useful for practical applications such as recording media. However, due to their strongly aggregated and/or sintered form, which occurs during synthesis, the utilization of the NPs has been limited thus far. Here, we report a method for synthesizing highly dispersive α″-Fe16N2 NPs using hydroxyapatite (HAp). The chemically and thermally stable structure of the HAp coating results in the isolation of individual NPs, such that sintering is prevented during synthesis. Additionally, the acicular shape of the HAp crystal did not hinder gas diffusion during the gas reaction. Finally, HAp can be removed by a chelating agent without deteriorating the magnetic properties, resulting in highly dispersive α″-Fe16N2 NPs.

  1. Preparation and Properties of Highly Dispersed Foodstuffs from Raw Vegetable Materials

    Directory of Open Access Journals (Sweden)

    Burushkina, T.N.

    2015-05-01

    Full Text Available The conditions of the low-waste conversion of whole legume and cereal seeds (soy, lupine, amaranth, oats, wheat, buckwheat into liquid and paste-like highly dispersed emulsion-suspension systems with almost complete set of nutrients, biologically active substances, and minerals of the original plants are created. These systems are aggregatively stable for 5-15 days or more without the use of stabilizers and emulsifiers.

  2. The magnetocaloric effect and heat capacity of ferrimagnetic nanosystems: High-dispersity magnetite

    Science.gov (United States)

    Korolev, V. V.; Aref'ev, I. M.; Ramazanova, A. G.

    2007-06-01

    The magnetocaloric effects of aqueous and ethanolic high-dispersity magnetite suspensions and the magnetite magnetic liquid were determined calorimetrically over the temperature range 15-80°C. The temperature dependence of the magnetocaloric effect of suspensions was evidence of the thermal oxidation of magnetite to maghemite. The temperature dependences of the magnetocaloric effect of the magnetic liquid passed extrema related to the second-order magnetic phase transition.

  3. Preparation and investigation of the heterogeneous systems, containing highly dispersed components

    OpenAIRE

    Lesnikovich, A. I.; Vorobyova, S. A.

    2003-01-01

    The results of the investigation of the different materials containing highly dispersed substances are reported. The following materials, in-cluding colloidal, supported and fibrous regulators of intraballistic char-acteristics of composite solid propellents; X-ray contrast neutron-capturing magnetic liquid for radiation examinations, neutron-capture therapy of malignant neoplasms and X-ray diagnostics; magnetoabrasive tools combining high magnetic, cutting and abrasive characteristics; magne...

  4. Covalent and Noncovalent Interactions Between Boron and Argon: AN Infrared Photodissociation Spectroscopic Study of Argon-Boron Oxide Cation Complexes

    Science.gov (United States)

    Jin, Jiaye; Li, Wei; Wang, Guanjun; Zhou, Mingfei

    2017-06-01

    Although a wide range of compounds of the heavy rare-gas elements are experimentally known, very few chemically bound molecules have been experimentally observed for the lighter noble gases. Here we report a combined infrared photodissociation spectroscopic and theoretical study on a series of argon-boron oxide cation complexes prepared via a laser vaporization supersonic ion source in the gas phase. Infrared spectroscopic combined with state-of-the-art quantum chemical calculations indicate that the [ArB_3O_{4,5}]^+, [ArB_4O_{5-7}]^+ and [ArB_5O_7]^+ cation complexes have planar structures each involving an aromatic boroxol ring and an argon-boron covalent bond formed between the in-plane 2p atomic orbitals of Ar and boron. In contrast, the [ArB_3O_4]^+ cation complex is characterized to be a weakly bound complex with a BO chain structure.

  5. Spectroscopic and photometric study of the eclipsing interacting binary V495 Centauri

    Science.gov (United States)

    Rosales, JA; Mennickent, RE; Djurašević, G.; Araya, I.; Curé, M.

    2018-01-01

    Double Periodic Variables (DPV) are among the new enigmas of semi-detached eclipsing binaries. These are intermediate-mass binaries characterized by a long photometric period lasting on average 33 times the orbital period. We present a spectroscopic and photometric study of the DPV V495 Cen based on new high-resolution spectra and the ASAS V-band light curve. We have determined an improved orbital period of 33.492 ± 0.002 d and a long period of 1283 d. We find a cool evolved star of M2 = 0.91 ± 0.2M⊙, T2 = 6000 ± 250K and R2 = 19.3 ± 0.5R⊙ and a hot companion of M1 = 5.76 ± 0.3M⊙, T1 = 16960 ± 400K and R = 4.5 ± 0.2R⊙. The mid-type B dwarf is surrounded by a concave and geometrically thick disc, of radial extension Rd = 40.2 ± 1.3R⊙ contributing ˜ 11 percent to the total luminosity of the system at the V band. The system is seen under inclination 84.°8 ± 0.°6 and it is at a distance d = 2092 ± 104.6 pc. The light curve analysis suggests that the mass transfer stream impacts the external edge of the disc forming a hot region 11% hotter than the surrounding disc material. The persistent V < R asymmetry of the Hα emission suggests the presence of a wind and the detection of a secondary absorption component in He I lines indicates a possible wind origin in the hotspot region.

  6. Spectroscopic and Structural Study of Proton and Halide Ion Cooperative Binding to GFP

    Science.gov (United States)

    Arosio, Daniele; Garau, Gianpiero; Ricci, Fernanda; Marchetti, Laura; Bizzarri, Ranieri; Nifosì, Riccardo; Beltram, Fabio

    2007-01-01

    This study reports the influence of halogens on fluorescence properties of the Aequorea victoria Green Fluorescent Protein variant S65T/T203Y (E2GFP). Halide binding forms a specific nonfluorescent complex generating a substantial drop of the fluorescence via static quenching. Spectroscopic analysis under different solution conditions reveals high halogen affinity, which is strongly dependent on the pH. This evidences the presence in E2GFP of interacting binding sites for halide ions and for protons. Thermodynamic link and cooperative interaction are assessed demonstrating that binding of one halide ion is associated with the binding of one proton in a cooperative fashion with the formation, in the pH range 4.5–10, of a single fully protonated E2GFP·halogen complex. To resolve the structural determinants of E2GFP sensitivity to halogens, high-resolution crystallographic structures were obtained for the halide-free and I−, Br−, and Cl− bound E2GFP. Remarkably the first high-resolution (1.4 Å) crystallographic structure of a chloride-bound GFP is reported. The chloride ion occupies a specific and unique binding pocket in direct contact (3.4 Å) with the chromophore imidazolidinone aromatic ring. Unanticipated flexibility, strongly modulated by halide ion interactions, is observed in the region surrounding the chromophore. Furthermore molecular dynamics simulations identified E222 residue (along with the chromophore Y66 residue) being in the protonated state when E2GFP·halogen complex is formed. The impact of these results on high-sensitivity biosensor design will be discussed. PMID:17434942

  7. A spectroscopic study of some early-type emission-line stars

    Science.gov (United States)

    Jarad, Majeed M.

    Spectroscopic observations of 18 of the brighter Be and 0e stars in the Northern Hemisphere have been presented in this project. About 900 spectrograms were secured and measured using the more objective numerical technique (REDUCE and VCROSS) to obtain as many accurate radial velocities as possible for these stars. The analysis of these measurements has demonstrated clearly, that most of these early-type stars are indeed variable in radial velocity, while a real periodicity in the radial velocities of some of the programme stars is found. The long-term periodicities were attributed to the binary nature, while the short ones could be ascribed to the pulsation phenomenon. Orbital elements are determined for four newly discovered binary systems, and improved orbits are determined for four known binaries. Five other stars display short time-scale periodicity (less than 1.5 days) attributable to radial or non-radial pulsation, whilst three variables show little evidence for periodicity. Only two stars are found to have constant radial velocities. A brief summary of the properties of Be stars and all the available models to explain the Be phenomenon is presented in chapter one. Chapter two contains a brief description of the observing equipment and the techniques used. The reasons for selecting the programme stars are given in the same chapter. A complete explanation of the measuring technique used in this investigation is given in chapter three. In chapter four, all the analyses and the results for each star are given individually, while a discussion of previous work on these stars appears in the relevant sections. The final chapter contains a discussion of the results from this study together with an analysis of the energy distributions of the programme stars, compiled by the author from published fluxes and photometry from the ultraviolet to the infra-red parts of the electromagnetic spectrum. Some consideration of future work to be done on these types of stars is

  8. Spectroscopic Studies of R(+-α-Lipoic Acid—Cyclodextrin Complexes

    Directory of Open Access Journals (Sweden)

    Naoko Ikuta

    2014-11-01

    Full Text Available α-Lipoic acid (ALA has a chiral center at the C6 position, and exists as two enantiomers, R(+-ALA (RALA and S(−-ALA (SALA. RALA is naturally occurring, and is a cofactor for mitochondrial enzymes, therefore playing a major role in energy metabolism. However, RALA cannot be used for pharmaceuticals or nutraceuticals because it readily polymerizes via a 1,2-dithiolane ring-opening when exposed to light or heat. So, it is highly desired to find out the method to stabilize RALA. The purpose of this study is to provide the spectroscopic information of stabilized RALA and SALA through complexation with cyclodextrins (CDs, α-CD, β-CD and γ-CD and to examine the physical characteristics of the resultant complexes in the solid state. The RALA-CD structures were elucidated based on the micro fourier transform infrared (FT-IR and Raman analyses. The FT-IR results showed that the C=O stretching vibration of RALA appeared at 1717 cm−1 and then shifted on formation of the RALA-CD complexes. The Raman spectra showed that the S–S and C–S stretching vibrations for RALA at 511 cm−1 (S–S, 631 cm−1 (C–S and 675 cm−1 (C–S drastically weakened and almost disappeared upon complexation with CDs. Several peaks indicative of O–H vibrations also shifted or changed in intensity. These results indicate that RALA and CDs form host-guest complexes by interacting with one another.

  9. 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.

  10. 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.

  11. 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.

  12. 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

  13. Spectroscopic and theoretical studies of charge-transfer interaction of 1-(2-pyridylazo)-2-napthol with nitroaromatics.

    Science.gov (United States)

    Karmakar, Animesh; Singh, Bula

    2017-05-15

    1-(2-Pyridylazo)-2-napthol (hereafter 1Q) is widely used as a chelating ligand applied in chelatometric, spectrophotometric analysis of metal ions. It appeared from the literature survey that no inclusion complex of 1Q was reported with nitroaromatics. The formation of charge-transfer complex gives an opportunity to improve the physico-chemical properties of different donors. So the complex of 1Q with 4-nitrophenol (4-NP), 2,4-dinitrophenol (2,4-DNP), picric acid (PA), and 3,5-dinitrosalicylic acid (3,5-DNSA) was described in this work in methanol medium. The ground and excited state binding constants and other spectroscopic data have been determined using UV-vis and fluorescence spectroscopic studies. All the complexes have been synthesized and characterized using FT-IR, 1H NMR, and elemental analysis. Spectroscopic data reveal that 1Q joins by a N+HO- type hydrogen bond with nitroaromatics. Job's plot of the continuous variation of absorbance indicates that stoichiometry of CT-complex was 1:1. Thermal stability of the synthesized complex has determined by TGA-DTA analysis. Energy-minimization DFT calculation further supported the formation of the H-bonded charge-transfer adduct. Copyright © 2017 Elsevier B.V. All rights reserved.

  14. Characterization of KCNE1 inside Lipodisq Nanoparticles for EPR Spectroscopic Studies of Membrane Proteins.

    Science.gov (United States)

    Sahu, Indra D; Zhang, Rongfu; Dunagan, Megan M; Craig, Andrew F; Lorigan, Gary A

    2017-06-01

    EPR spectroscopic studies of membrane proteins in a physiologically relevant native membrane-bound state are extremely challenging due to the complexity observed in inhomogeneity sample preparation and dynamic motion of the spin-label. Traditionally, detergent micelles are the most widely used membrane mimetics for membrane proteins due to their smaller size and homogeneity, providing high-resolution structure analysis by solution NMR spectroscopy. However, it is often difficult to examine whether the protein structure in a micelle environment is the same as that of the respective membrane-bound state. Recently, lipodisq nanoparticles have been introduced as a potentially good membrane mimetic system for structural studies of membrane proteins. However, a detailed characterization of a spin-labeled membrane protein incorporated into lipodisq nanoparticles is still lacking. In this work, lipodisq nanoparticles were used as a membrane mimic system for probing the structural and dynamic properties of the integral membrane protein KCNE1 using site-directed spin labeling EPR spectroscopy. The characterization of spin-labeled KCNE1 incorporated into lipodisq nanoparticles was carried out using CW-EPR titration experiments for the EPR spectral line shape analysis and pulsed EPR titration experiment for the phase memory time (Tm) measurements. The CW-EPR titration experiment indicated an increase in spectral line broadening with the addition of the SMA polymer which approaches close to the rigid limit at a lipid to polymer weight ratio of 1:1, providing a clear solubilization of the protein-lipid complex. Similarly, the Tm titration experiment indicated an increase in Tm values with the addition of SMA polymer and approaches ∼2 μs at a lipid to polymer weight ratio of 1:2. Additionally, CW-EPR spectral line shape analysis was performed on six inside and six outside the membrane spin-label probes of KCNE1 in lipodisq nanoparticles. The results indicated significant

  15. Electrochemical and spectroscopic studies of some less stable oxidation states of selected lanthanide and actinide elements

    Energy Technology Data Exchange (ETDEWEB)

    Hobart, D. E.

    1981-06-01

    Simultaneous observation of electrochemical and spectroscopic properties (spectroelectrochemistry) at optically transparent electrodes (OTE's) was used to study some less stable oxidation states of selected lanthanide and actinide elements. Cyclic voltammetry at microelectrodes was used in conjunction with spectroelectrochemistry for the study of redox couples. Additional analytical techniques were used. The formal reduction potential (E/sup 0/') values of the M(III)/M(II) redox couples in 1 M KCl at pH 6 were -0.34 +- 0.01 V for Eu, -1.18 +- 0.01 V for Yb, and -1.50 +- 0.01 V for Sm. Spectropotentiostatic determination of E/sup 0/' for the Eu(III)/Eu(II) redox couple yielded a value of -0.391 +- 0.005 V. Spectropotentiostatic measurement of the Ce(IV)/Ce(III) redox couple in concentrated carbonate solution gave E/sup 0/' equal to 0.051 +- 0.005 V, which is about 1.7 V less positive than the E/sup 0/' value in noncomplexing solution. This same difference in potential was observed for the E/sup 0/' values of the Pr(IV)/Pr(III) and Tb(IV)/Tb(III) redox couples in carbonate solution, and thus Pr(IV) and Tb(IV) were stabilized in this medium. The U(VI)/U(V)/U(IV) and U(IV)/U(III) redox couples were studied in 1 M KCl at OTE's. Spectropotentiostatic measurement of the Np(VI)/Np(V) redox couple in 1 M HClO/sub 4/ gave an E/sup 0/' value of 1.140 +- 0.005 V. An E/sup 0/' value of 0.46 +- 0.01 V for the Np(VII)/Np(VI) couple was found by voltammetry. Oxidation of Am(III) was studied in concentrated carbonate solution, and a reversible cyclic voltammogram for the Am(IV)/Am(III) couple yielded E/sup 0/' = 0.92 +- 0.01 V in this medium; this value was used to estimate the standard reduction potential (E/sup 0/) of the couple as 2.62 +- 0.01 V. Attempts to oxidize Cm(III) in concentrated carbonate solution were not successful which suggests that the predicted E/sup 0/ value for the Cm(IV)/Cm(III) redox couple may be in error.

  16. 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.

  17. Spectroscopic study of Alzheimer's amyloid fibrils using terahertz time domain spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Jung, Euna; Kim, Jeonghoi; Han, Younho; Moon, Kiwon; Lim, Meehyun; Han, Haewook; Park, Joonhyuck; Kim, Sungjee [POSTECH, Pohang (Korea, Republic of)

    2008-11-15

    Alzheimer's disease, one of the most common neurodegenerative diseases, is characterized by extensive amyloid deposition. Amyloid deposits contain the abundant fibrils formed by amyloid β protein (Aβ). Because amyloid fibrils are associated with amyloid diseases, including Alzheimer's disease, type 2 diabetes, prion disease, Parkinson's disease, senile systemic amyloidosis and Huntington's disease, there has been considerable interest within the biomedical and biochemical research communities. In transmission electron microscopic (TEM)images, amyloid firils are 0.1∼10μm long and approximately 10nm wide. Amyloid fibrils commonly exhibit self assembled filaments, often described as twisted or parallel assemblies of finer protofilaments. They are formed by the spontaneous aggregation of a wide variety of peptides and proteins. Structural studies of amyloid fibrils have revealed that the common structural motif of virtually all amyloid fibrils consists of cross β sheets in which the peptide strands are arranged perpendicular to the long axis of the fiber. But little was known until recently about the molecular level structures of amyloid fibils. Therefore, spectroscopic investigation of both amyloid fibrils and Aβ at the molecular level can provide the significant evidence for the molecular understanding of amyloidogenesis and for the development of innovative therapeutic and diagnostic approaches. We used terahertz time domain spectroscopy (THz TDS)to investigate both Aβ and amyloid fibril. THz TDS, developed over the last two decades, is a powerful tool to extract the properties of biomaterials and provides unique spectral signatures of biomolecules within 0.1∼10THz, which exists between microwave and infrared frequency range. Current interest in THz radiation arises from its capability of probing the delocalized collective vibrational modes in proteins. Studying the collective modes of proteins in THz frequency range can play an

  18. The Spectroscopic Studies of the Long Period Eclipsing Binary AZ CAS

    Directory of Open Access Journals (Sweden)

    Mun-Suk Chun

    1994-06-01

    Full Text Available Spectroscopic observations of the long period eclipsing binary AZ Cas were made using 122cm telescope/Image Tube. From the relatively sharp and strong spectral FeI lines we can calculate the mean radial velocity as -39.7 km/sec. The estimated equivalent widths of some atomic lines are well fitted to the phase of the AZ Cas.

  19. 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

  20. Physical and spectroscopic studies of Cr{sup 3+} doped mixed alkaline earth oxide borate glasses

    Energy Technology Data Exchange (ETDEWEB)

    Samdani, E-mail: samdanimohd82@gmail.com [Department of Engineering, Salalah College of Technology, Salalah (Oman); Ramadevudu, G. [Department of Physics, Vasavi College of Engineering, Ibrahimbagh, Hyderabad 500031, Telangana (India); Chary, M. Narasimha; Shareefuddin, Md. [Department of Physics, Osmania University, Hyderabad 500007, Telangana (India)

    2017-01-15

    A series of mixed alkaline earth oxide glasses xMgO-(30-x)BaO-69.8B{sub 2}O{sub 3}-0.2Cr{sub 2}O{sub 3} were prepared and studied using electron paramagnetic resonance (EPR), optical absorption, Raman spectroscopy and photoluminescence experimental techniques. The optical absorption spectra revealed the characteristic octahedral symmetry of Cr{sup 3+}ions through three broad band transitions {sup 4}A{sub 2g}(F)→ {sup 4}T{sub 2g}(F), {sup 4}A{sub 2g}(F)→ {sup 4}T{sub 1g}(F), and {sup 4}A{sub 2g}(F)→ {sup 2}T{sub 1g}(P). The crystal field (Dq) and Racah parameters (B and C), the optical band gap and Urbach energies of the glass samples were also reported along with the physical properties like density and molar volume. In the EPR spectra three resonance signals corresponding to Cr3+ ions were observed. A broad signal with g = 5.110 was observed which belongs to the isolated Cr3+ centers localized in the strongly distorted octahedral (rhombic) sites of the glass network, a narrow signal (g = 1.960) corresponding to the Cr{sup 3+} centers in the weekly distorted (cubic) sites of the glass network, and a third very broad signal (g = 2.210) was also observed corresponding to Cr{sup 3+}- Cr{sup 3+} paired centers coupled by magnetic dipolar interaction. Another resonance signal with effective value g ≈ 4.220 was attributed to Fe{sup 3+} ions impurity. The number of spins (N) participating in the resonance and susceptibility (χ) values at room temperature were reported and their values varied in a non-linear manner with the composition exhibiting mixed oxide effect. The estimated molecular bonding coefficients (α) values indicated stronger ionic contribution. The Raman spectral investigations were carried out. The Photoluminescence spectra bands near 690 and 750 nm correspond to the Cr{sup 3+} centers in high and low field sites respectively. - Highlights: • Spectroscopic studies were made on alkaline earth borate glasses. • Three resonance signals

  1. 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

  2. Highly dispersed molybdenum carbide as non-noble electrocatalyst for PEM fuel cells: Performance for CO electrooxidation

    Energy Technology Data Exchange (ETDEWEB)

    Guil-Lopez, R.; Martinez-Huerta, M.V.; Pena, M.A.; Fierro, J.L.G. [Instituto de Catalisis y Petroleoquimica (CSIC), Marie Curie 2, Cantoblanco, E-28049 Madrid (Spain); Guillen-Villafuerte, O.; Pastor, E. [Departamento de Quimica Fisica, Universidad de La Laguna, Astrofisico Francisco Sanchez s/n, E-38071 La Laguna, Tenerife (Spain)

    2010-08-15

    CO electrooxidation on nanocrystalline molybdenum carbide has been studied through CO stripping measurements using cyclic voltammetry. The active molybdenum carbide was obtained from the carbothermic reduction of really very small molybdenum oxide particles supported on Vulcan XC-72 carbon black (CB). In order to obtain highly dispersed molybdenum carbide particles, low molybdenum loading and control of the carbothermic reduction conditions of CB-supported molybdenum oxide were employed to avoid Mo sintering during the carburization process. This work provides experimental evidence on the CO electrooxidation capability of the Mo carbide phase, which to the best of our knowledge is reported for the first time. The small particle size of carbide electrocatalyst exhibited better performance for CO electrooxidation than the commercial bulk molybdenum carbide sample. (author)

  3. Spectroscopic studies of molecular iodine emitted into the gas phase by seaweed

    Directory of Open Access Journals (Sweden)

    S. M. Ball

    2010-07-01

    Full Text Available Time profiles of molecular iodine emissions from seven species of seaweed have been measured at high time resolution (7.5 s by direct spectroscopic quantification of the gas phase I2 using broadband cavity enhanced absorption spectroscopy. Substantial differences were found between species, both in the amounts of I2 emitted when the plants were exposed to air and in the shapes of their emission time profiles. Two species of kelp, Laminaria digitata and Laminaria hyperborea, were found to be the most potent emitters, producing an intense burst of I2 when first exposed to air. I2 was also observed from Saccharina latissima and Ascophyllum nodosum but in lower amounts and with broader time profiles. I2 mixing ratios from two Fucus species and Dictyopteris membranacea were at or below the detection limit of the present instrument (25 pptv. A further set of experiments investigated the time dependence of I2 emissions and aerosol particle formation when fragments of L. digitata were exposed to desiccation in air, to ozone and to oligoguluronate stress factors. Particle formation occurred in all L. digitata stress experiments where ozone and light were present, subject to the I2 mixing ratios being above certain threshold amounts. Moreover, the particle number concentrations closely tracked variations in the I2 mixing ratios, confirming the results of previous studies that the condensable particle-forming gases derive from the photochemical oxidation of the plant's I2 emissions. This work also supports the theory that particle nucleation in the coastal atmosphere occurs in "hot-spot" regions of locally elevated concentrations of condensable gases: the greatest atmospheric concentrations of I2 and hence of condensable iodine oxides are likely to be above plants of the most efficiently

  4. In situ polymerization of highly dispersed polypyrrole on reduced graphite oxide for dopamine detection.

    Science.gov (United States)

    Qian, Tao; Yu, Chenfei; Wu, Shishan; Shen, Jian

    2013-12-15

    A composite consisting of reduced graphite oxide and highly dispersed polypyrrole nanospheres was synthesized by a straightforward technique, by in situ chemical oxidative polymerization. The novel polypyrrole nanospheres can prevent the aggregation of reduced graphite oxide sheets by electrostatic repulsive interaction, and enhance their electrochemical properties in the nano-molar measurement of dopamine in biological systems with a linear range of 1-8000 nM and a detection limit as low as 0.3 nM. © 2013 Elsevier B.V. All rights reserved.

  5. 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...

  6. Spectroscopic study of the B[e] supergiant LHA 120-S 35

    Czech Academy of Sciences Publication Activity Database

    Torres, A.F.; Oksala, Mary E.; Cidale, L.S.; Kraus, Michaela; Borges Fernandes, M.; Barba, R.

    2012-01-01

    Roč. 55, č. 1 (2012), s. 155-158 E-ISSN 1669-9521. [Asociación Argentina de Astronomía : Reunion Anual. Mar del Plata, 17.09.2012-21.09.2012] R&D Projects: GA ČR(CZ) GAP209/11/1198; GA MŠk 7AMB12AR021 Institutional support: RVO:67985815 Keywords : LHA 120-S 35 * spectroscopic description Subject RIV: BN - Astronomy, Celestial Mechanics, Astrophysics http://www.astronomiaargentina.org.ar/b55/boletin_55.pdf

  7. Optical properties and switching of a Rose Bengal derivative: A spectroscopic ellipsometry study

    Energy Technology Data Exchange (ETDEWEB)

    Akerlind, C., E-mail: christina.akerlind@foi.s [Department of Information Systems, Swedish Defence Research Agency, SE 581 11 Linkoeping (Sweden); Department of Physics, Chemistry and Biology, Linkoeping University, SE 581 83 Linkoeping (Sweden); Arwin, H. [Department of Physics, Chemistry and Biology, Linkoeping University, SE 581 83 Linkoeping (Sweden); Jakobsson, F.L.E. [Department of Science and Technology, Linkoeping University, SE 601 74 Norrkoeping (Sweden); Kariis, H. [Department of Information Systems, Swedish Defence Research Agency, SE 581 11 Linkoeping (Sweden); Jaerrendahl, K. [Department of Physics, Chemistry and Biology, Linkoeping University, SE 581 83 Linkoeping (Sweden)

    2011-03-31

    Optical properties in terms of the complex-valued dielectric function were determined for spin-coated films of a Rose Bengal derivative using variable angle of incidence spectroscopic ellipsometry in the visible and infrared wavelength regions. In addition, the thickness and roughness of the films were determined and related to the solution concentration of Rose Bengal. Switching between two different oxidation states of the Rose Bengal derivative was investigated. The two states were chemically induced by exposure to vapors of hydrochloric acid and ammonia, respectively. A substantial and reversible change of the optical properties of the films was observed.

  8. Spectroscopic and asteroseismic analysis of the remarkable main-sequence A star KIC 11145123

    DEFF Research Database (Denmark)

    Takada-Hidai, Masahide; Kurtz, Donald W.; Shibahashi, Hiromoto

    2017-01-01

    A spectroscopic analysis was carried out to clarify the properties of KIC 11145123 - the first main-sequence star with a directly measured core-to-surface rotation profile - based on spectra observed with the High Dispersion Spectrograph (HDS) of the Subaru telescope. The atmospheric parameters (...

  9. Spectroscopic Ellipsometry Studies of Thin Film Si:H Materials in Photovoltaic Applications from Infrared to Ultraviolet

    Science.gov (United States)

    Karki Gautam, Laxmi

    Optimization of thin film photovoltaics (PV) relies on the capability for characterizing the optoelectronic and structural properties of each layer in the device over large areas and correlating these properties with device performance. This work builds heavily upon that done previously by us, our collaborators, and other researchers. It provides the next step in data analyses, particularly that involving study of films in device configurations maintaining the utmost sensitivity within those same device structures. In this Dissertation, the component layers of thin film hydrogenated silicon (Si:H) solar cells on rigid substrate materials have been studied by real time spectroscopic ellipsometry (RTSE) and ex situ spectroscopic ellipsometry (SE). Growth evolution diagrams has been used to guide deposition of materials with good optoelectronic properties in the actual hydrogenated amorphous silicon (a-Si:H) PV device configuration. The nucleation and evolution of crystallites forming from the amorphous phase were studied using near infrared to ultraviolet spectroscopic ellipsometry in situ, during growth for films prepared as a function of hydrogen to reactive gas flow ratio R = [H2] /{[SiH4] + [Si 2H6]. Furthermore, the major challenge in Si:H manufacturing is that quantitative analysis, characterization, and control of the relative nanocrystalline and amorphous volume fractions within mixed-phase films were covered during these studies. 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 some 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 interface formed when Ag is over

  10. 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

  11. 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

  12. Extreme genetic structure in a social bird species despite high dispersal capacity.

    Science.gov (United States)

    Morinha, Francisco; Dávila, José A; Bastos, Estela; Cabral, João A; Frías, Óscar; González, José L; Travassos, Paulo; Carvalho, Diogo; Milá, Borja; Blanco, Guillermo

    2017-05-01

    Social barriers have been shown to reduce gene flow and contribute to genetic structure among populations in species with high cognitive capacity and complex societies, such as cetaceans, apes and humans. In birds, high dispersal capacity is thought to prevent population divergence unless major geographical or habitat barriers induce isolation patterns by dispersal, colonization or adaptation limitation. We report that Iberian populations of the red-billed chough, a social, gregarious corvid with high dispersal capacity, show a striking degree of genetic structure composed of at least 15 distinct genetic units. Monitoring of marked individuals over 30 years revealed that long-distance movements over hundreds of kilometres are common, yet recruitment into breeding populations is infrequent and highly philopatric. Genetic differentiation is weakly related to geographical distance, and habitat types used are overall qualitatively similar among regions and regularly shared by individuals of different populations, so that genetic structure is unlikely to be due solely to isolation by distance or isolation by adaptation. Moreover, most population nuclei showed relatively high levels of genetic diversity, suggesting a limited role for genetic drift in significantly differentiating populations. We propose that social mechanisms may underlie this unprecedented level of genetic structure in birds through a pattern of isolation by social barriers not yet described, which may have driven this remarkable population divergence in the absence of geographical and environmental barriers. © 2017 John Wiley & Sons Ltd.

  13. FTIR and Raman spectroscopic studies of selenium nanoparticles synthesised by the bacterium Azospirillum thiophilum.

    Science.gov (United States)

    Tugarova, Anna V; Mamchenkova, Polina V; Dyatlova, Yulia A; Kamnev, Alexander A

    2018-03-05

    Vibrational (Fourier transform infrared (FTIR) and Raman) spectroscopic techniques can provide unique molecular-level information on the structural and compositional characteristics of complicated biological objects. Thus, their applications in microbiology and related fields are steadily increasing. In this communication, biogenic selenium nanoparticles (Se NPs) were obtained via selenite (SeO32-) reduction by the bacterium Azospirillum thiophilum (strain VKM B-2513) for the first time, using an original methodology for obtaining extracellular NPs. Dynamic light scattering (DLS) and transmission electron microscopy (TEM) showed the Se NPs to have average diameters within 160-250nm; their zeta potential was measured to be minus 18.5mV. Transmission FTIR spectra of the Se NPs separated from bacterial cells showed typical proteinacious, polysaccharide and lipid-related bands, in line with TEM data showing a thin layer covering the Se NPs surface. Raman spectra of dried Se NPs layer in the low-frequency region (under 500cm-1 down to 150cm-1) showed a single very strong band with a maximum at 250cm-1 which, in line with its increased width (ca. 30cm-1 at half intensity), can be attributed to amorphous elementary Se. Thus, a combination of FTIR and Raman spectroscopic approaches is highly informative in non-destructive analysis of structural and compositional properties of biogenic Se NPs. Copyright © 2017 Elsevier B.V. All rights reserved.

  14. Quartz crystal microbalance with coupled spectroscopic ellipsometry-study of temperature-responsive polymer brush systems

    Science.gov (United States)

    Adam, Stefan; Koenig, Meike; Rodenhausen, Keith Brian; Eichhorn, Klaus-Jochen; Oertel, Ulrich; Schubert, Mathias; Stamm, Manfred; Uhlmann, Petra

    2017-11-01

    Using a combined setup of quartz crystal microbalance with dissipation monitoring together with spectroscopic ellipsometry, the thermo-responsive behavior of two different brush systems (poly(N-isopropyl acrylamide) and poly(2-oxazoline)s) was investigated and compared to the behavior of the free polymer in solution. Poly(2-oxazoline)s with three different hydrophilicities were prepared by changing the content of a hydrophilic comonomer. While both polymer types exhibit a sharp, discontinuous thermal transition in solution, in the brush state the transition gets broader in the case of poly(N-isopropyl acrylamide) and is transformed into a continuous transition for poly(2-oxazoline)s. The position of the transition in solution is influenced by the degree of hydrophilicity of the poly(2-oxazoline). The difference in areal mass detected by quartz crystal microbalance and by spectroscopic ellipsometry, has been attributed to the chain segment density profile of the polymer brushes. Applying this density profile information, for poly(N-isopropyl acrylamide) two different swelling stages could be identified, while for poly(2-oxazoline) the transition between a parabolic and more step-wise profile is found continuous. The different swelling characteristics were attributed to the different miscibility behavior types, with the brush state acting similar to a crosslinked system.

  15. Detecting outliers and learning complex structures with large spectroscopic surveys - a case study with APOGEE stars

    Science.gov (United States)

    Reis, Itamar; Poznanski, Dovi; Baron, Dalya; Zasowski, Gail; Shahaf, Sahar

    2018-02-01

    In this work we apply and expand on a recently introduced outlier detection algorithm that is based on an unsupervised random forest. We use the algorithm to calculate a similarity measure for stellar spectra from the Apache Point Observatory Galactic Evolution Experiment (APOGEE). We show that the similarity measure traces non-trivial physical properties and contains information about complex structures in the data. We use it for visualization and clustering of the dataset, and discuss its ability to find groups of highly similar objects, including spectroscopic twins. Using the similarity matrix to search the dataset for objects allows us to find objects that are impossible to find using their best fitting model parameters. This includes extreme objects for which the models fail, and rare objects that are outside the scope of the model. We use the similarity measure to detect outliers in the dataset, and find a number of previously unknown Be-type stars, spectroscopic binaries, carbon rich stars, young stars, and a few that we cannot interpret. Our work further demonstrates the potential for scientific discovery when combining machine learning methods with modern survey data.

  16. FTIR and Raman spectroscopic studies of selenium nanoparticles synthesised by the bacterium Azospirillum thiophilum

    Science.gov (United States)

    Tugarova, Anna V.; Mamchenkova, Polina V.; Dyatlova, Yulia A.; Kamnev, Alexander A.

    2018-03-01

    Vibrational (Fourier transform infrared (FTIR) and Raman) spectroscopic techniques can provide unique molecular-level information on the structural and compositional characteristics of complicated biological objects. Thus, their applications in microbiology and related fields are steadily increasing. In this communication, biogenic selenium nanoparticles (Se NPs) were obtained via selenite (SeO32-) reduction by the bacterium Azospirillum thiophilum (strain VKM B-2513) for the first time, using an original methodology for obtaining extracellular NPs. Dynamic light scattering (DLS) and transmission electron microscopy (TEM) showed the Se NPs to have average diameters within 160-250 nm; their zeta potential was measured to be minus 18.5 mV. Transmission FTIR spectra of the Se NPs separated from bacterial cells showed typical proteinacious, polysaccharide and lipid-related bands, in line with TEM data showing a thin layer covering the Se NPs surface. Raman spectra of dried Se NPs layer in the low-frequency region (under 500 cm-1 down to 150 cm-1) showed a single very strong band with a maximum at 250 cm-1 which, in line with its increased width (ca. 30 cm-1 at half intensity), can be attributed to amorphous elementary Se. Thus, a combination of FTIR and Raman spectroscopic approaches is highly informative in non-destructive analysis of structural and compositional properties of biogenic Se NPs.

  17. 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(...

  18. Spectroscopic studies on the interaction between novel polyvinylthiol-functionalized silver nanoparticles with lysozyme.

    Science.gov (United States)

    Ali, Mohd Sajid; Al-Lohedan, Hamad A; Rafiquee, M Z A; Atta, Ayman M; Ezzat, Abdurrahman O

    2015-01-25

    Silver nanoparticles were functionalized with polyvinylthiol (Ag-PVT) and their effect on the conformation of hen-egg white lysozyme was seen by means of spectroscopic techniques, viz., UV visible, fluorescence (intrinsic and synchronous), resonance Rayleigh scattering and circular dichroism. UV absorption spectra of lysozyme show a hyperchromic shift on the addition of Ag-PVT nanoparticles indicating the complex formation between the two. The interaction between lysozyme and Ag-PVT nanoparticles was takes place via static quenching with 1:1 binding ratio as revealed by the analysis of fluorescence measurements. Circular dichroism spectroscopic data show a decrease in α-helical content of lysozyme on interaction with Ag-PVT nanoparticles which was due to the partial unfolding of the protein. Synchronous fluorescence spectroscopy disclosed that the microenvironments of both tryptophan and tyrosine residues were perturbed in the presence of Ag-PVT nanoparticles and perturbation in the tryptophan environment was more prominent. Rayleigh scattering (RRS) intensity increases on increasing the Ag-PVT nanoparticles concentration till it reaches to the saturation. The RRS intensity increases four times as compared to the native protein indicating the possibility of protein aggregation at higher concentrations of nanoparticles. Copyright © 2014 Elsevier B.V. All rights reserved.

  19. 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.

  20. 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.

  1. Synthesis of an excellent electrocatalyst for oxygen reduction reaction with supercritical fluid: Graphene cellular monolith with ultrafine and highly dispersive multimetallic nanoparticles

    Energy Technology Data Exchange (ETDEWEB)

    Zhou, Yazhou; Cheng, Xiaonong; Yen, Clive H.; Wai, Chien M.; Wang, Chongmin; Yang, Juan; Lin, Yuehe

    2017-04-01

    Graphene cellular monolith (GCM) can be used as an excellent support for nanoparticles in widespread applications. However, it's still a great challenge to deposit the desirable nanoparticles in GCM that have small size, controllable structure, composition, and high dispersion using the current methods. Here we demonstrate a green, efficient and large-scale method to address this challenge using supercritical fluid (SCF). By this superior method, graphene hydrogel can be transferred into GCM while being deposited with ultrafine and highly dispersive nanoparticles. Specifically, the bimetallic PtFe/GCM and the trimetallic PtFeCo/GCM catalysts are successfully synthesized, and their electrocatalytic performances toward oxygen reduction reaction (ORR) are also studied. The resultant PtFe/GCM shows the significant enhancement in ORR activity, including a factor of 8.47 enhancement in mass activity (0.72 A mgPt-1), and a factor of 7.67 enhancement in specific activity (0.92 mA cm-2), comparing with those of the commercial Pt/C catalyst (0.085 A mgPt-1, 0.12 mA cm-2). Importantly, by introducing the Co, the trimetallic PtFeCo/GCM exhibits the further improved ORR activities (1.28 A mgPt-1, 1.80 mA cm-2). The high ORR activity is probably attributed to the alloying structure, ultrafine size, highly dispersive, well-defined, and a better interface with 3D porous graphene support.

  2. Synthesis of an excellent electrocatalyst for oxygen reduction reaction with supercritical fluid: Graphene cellular monolith with ultrafine and highly dispersive multimetallic nanoparticles

    Science.gov (United States)

    Zhou, Yazhou; Cheng, Xiaonong; Yen, Clive H.; Wai, Chien M.; Wang, Chongmin; Yang, Juan; Lin, Yuehe

    2017-04-01

    Graphene cellular monolith (GCM) can be used as an excellent support for nanoparticles in widespread applications. However, it's still a great challenge to deposit the desirable nanoparticles in GCM that have small size, controllable structure, composition, and high dispersion using the current methods. Here we demonstrate a green, efficient and large-scale method to address this challenge using supercritical fluid (SCF). By this superior method, graphene hydrogel can be transferred into GCM while being deposited with ultrafine and highly dispersive nanoparticles. Specifically, the bimetallic PtFe/GCM and the trimetallic PtFeCo/GCM catalysts are successfully synthesized, and their electrocatalytic performances toward oxygen reduction reaction (ORR) are also studied. The resultant PtFe/GCM shows the significant enhancement in ORR activity, including a factor of 8.47 enhancement in mass activity (0.72 A mgPt-1), and a factor of 7.67 enhancement in specific activity (0.92 mA cm-2), comparing with those of the commercial Pt/C catalyst (0.085 A mgPt-1, 0.12 mA cm-2). Importantly, by introducing the Co, the trimetallic PtFeCo/GCM exhibits the further improved ORR activities (1.28 A mgPt-1, 1.80 mA cm-2). The high ORR activity is probably attributed to the alloying structure, ultrafine size, highly dispersive, well-defined, and a better interface with 3D porous graphene support.

  3. 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. Copyright © 2014 Elsevier B.V. All rights reserved.

  4. Spectroscopic profiling and computational study of the binding of tschimgine: A natural monoterpene derivative, with calf thymus DNA

    Science.gov (United States)

    Khajeh, Masoumeh Ashrafi; Dehghan, Gholamreza; Dastmalchi, Siavoush; Shaghaghi, Masoomeh; Iranshahi, Mehrdad

    2018-03-01

    DNA is a major target for a number of anticancer substances. Interaction studies between small molecules and DNA are essential for rational drug designing to influence main biological processes and also introducing new probes for the assay of DNA. Tschimgine (TMG) is a monoterpene derivative with anticancer properties. In the present study we tried to elucidate the interaction of TMG with calf thymus DNA (CT-DNA) using different spectroscopic methods. UV-visible absorption spectrophotometry, fluorescence and circular dichroism (CD) spectroscopies as well as molecular docking study revealed formation of complex between TMG and CT-DNA. Binding constant (Kb) between TMG and DNA was 2.27 × 104 M- 1, that is comparable to groove binding agents. The fluorescence spectroscopic data revealed that the quenching mechanism of fluorescence of TMG by CT-DNA is static quenching. Thermodynamic parameters (ΔH DNA. Competitive binding assay with methylene blue (MB) and Hoechst 33258 using fluorescence spectroscopy displayed that TMG possibly binds to the minor groove of CT-DNA. These observations were further confirmed by CD spectral analysis, viscosity measurements and molecular docking.

  5. Vibrational spectroscopic studies and computational study of ethyl methyl ketone thiosemicarbazone

    Science.gov (United States)

    Anoop, M. R.; Binil, P. S.; Suma, S.; Sudarsanakumar, M. R.; Y, Sheena Mary.; Varghese, Hema Tresa; Panicker, C. Yohannan

    2010-04-01

    FT-IR and FT-Raman spectra of ethyl methyl ketone thiosemicarbazone were recorded and analyzed. The crystal structure is also described. The vibrational wavenumbers were computed using HF/6-31G(d) and B3LYP/6-31G(d) basis sets and are assigned with the aid of MOLEKEL program. The first hyperpolarizability, infrared intensities and Raman activities are also reported. The calculated first hyperpolarizability is comparable with the reported values of similar derivatives and is an attractive molecule for future applications in non-linear optics. The geometrical parameters of the title compound obtained from XRD studies are in agreement with the calculated values. The red shift of the NH stretching wavenumber in the infrared spectrum compared to the computed wavenumber indicates the weakening of the N-H bond resulting in proton transfer to the neighbouring sulfur atom.

  6. 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

  7. 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.

  8. IR spectroscopic study of Donetsk coal with varying degrees of metamorphism

    Energy Technology Data Exchange (ETDEWEB)

    Bondarenko, A.K.; Amarskii, E.G.; Dmitrikov, V.P.; Mel' nichuk, A.Yu.; Babenko, V.P.; Kosinskii, V.A.

    1986-07-01

    The authors attempt to determine characteristics of organic coal substance structure from IR spectroscopic investigations and from relationship between spectral data and the degree of coal metamorphism. Tests were made on Donetsk coal of varying rank, qualitative characteristics of which are given. Tests on coal samples with approximately the same ash content were made using IKS-29 spectrometer. Coal samples were in the form of finely dispersed suspensions in vaseline oil and in hexa-chlor-butadiene. Analysis of data obtained makes it possible to assess the relative contribution of the structure of various organic substances in relation to the degree of metamorphism. Absorption intensity, optical density of absorption spectra, etc. are given. 19 references.

  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. Synthesis, structure, spectroscopic investigations, and computational studies of optically pure β-ketoamide

    Energy Technology Data Exchange (ETDEWEB)

    Mtat, D.; Touati, R. [Université de Monastir, Laboratoire de Synthèse Organique Asymétrique et Catalyse Homogène (UR11ES56), Faculté des Sciences (Tunisia); Guerfel, T., E-mail: taha-guerfel@yahoo.fr [Université de Kairouan, Laboratoire d’Electrochimie, Matériaux et Environnement (Tunisia); Walha, K. [Université de Sfax, M.E.S.Lab. Faculté des Sciences de Sfax (Tunisia); Ben Hassine, B. [Université de Monastir, Laboratoire de Synthèse Organique Asymétrique et Catalyse Homogène (UR11ES56), Faculté des Sciences (Tunisia)

    2016-12-15

    Chemical preparation, X-ray single crystal diffraction, IR and NMR spectroscopic investigations of a novel nonlinear optical organic compound (C{sub 17}H{sub 22}NO{sub 2}Cl) are described. The compound crystallizes in the orthorhombic system with the non-centrosymmetric sp. gr. P2{sub 1}2{sub 1}2{sub 1}. 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 β{sub tot} of the title compound is determined using DFT calculations. The optical properties are also investigated by UV–Vis absorption spectrum.

  11. Studies of early-type variable stars. XIV. Spectroscopic orbit and absolute parameters of HU Tauri.

    Science.gov (United States)

    Maxted, P. F. L.; Hill, G.; Hilditch, R. W.

    1995-09-01

    We present a new spectroscopic orbit for the Algol-type eclipsing binary system HU Tau (HD 29365, P=2.0563 days α(2000.0) = 04 38 15.80, δ= +20 41 05.3, V=5.87-6.8, B8V + G2). We find : m_1_ sin^3^i=4.17+/-0.09Msun_, m_2_ sin^3^i=1.07+/-0.025Msun_, (a_p_+a_s_)sin i=11.8 +/-0.1Rsun_, m_1_/m_2_=3.90+/-0.07. The spectroscopic orbit includes corrections for non-Keplerian effects derived from the solutions of the BV light curves of Ito (1988). We have been able to derive much improved absolute parameters for this system as follows: M_1_=4.43+/-0.09Msun_, M_2_=1.14+/-0.03Msun_, R _1_=2.57+/-0.03Rsun_, R _2_=4.21+/-0.03Rsun_, log(L_1_/Lsun_)= 2.09+/-0.15, log(L_2_/Lsun_)= 0.92+/-0.05. Comparison of HU Tau with non-conservative case B evolution models of De Greve (1993) suggests that the system evolved from an initial mass ratio <~0.5. However, the orbital period of HU Tau is more than 3 days shorter than any of the model systems, and the observed secondary luminosity of order 10 times less than a model star of the same mass during the slow mass transfer phase.

  12. High-dispersion spectroscopy of the probable microlensing event TCP J05074264+2447555

    Science.gov (United States)

    Maehara, Hiroyuki

    2017-11-01

    We report the spectroscopic observation of TCP J05074264+2447555 which was discovered by Tadashi Kojima at 10.8 mag on 2017-10-31.7340 (http://www.cbat.eps.harvard.edu/unconf/followups/J05074264+2447555.html).

  13. 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.

  14. 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.

  15. Perspectives and challenges of photon-upconversion nanoparticles - Part I: routes to brighter particles and quantitative spectroscopic studies.

    Science.gov (United States)

    Resch-Genger, Ute; Gorris, Hans H

    2017-10-01

    Lanthanide-doped photon-upconversion nanoparticles (UCNPs) have been the focus of many research activities in materials and life sciences in the last 15 years because of their potential to convert light between different spectral regions and their unique photophysical properties. To fully exploit the application potential of these fascinating nanomaterials, a number of challenges have to be overcome, such as the low brightness, particularly of small UCNPs, and the reliable quantification of the excitation-power-density-dependent upconversion luminescence. In this series of critical reviews, recent developments in the design, synthesis, optical-spectroscopic characterization, and application of UCNPs are presented with special focus on bioanalysis and the life sciences. Here we guide the reader from the synthesis of UCNPs to different concepts to enhance their luminescence, including the required optical-spectroscopic assessment to quantify material performance; surface modification strategies and bioanalytical applications as well as selected examples of the use of UCNPs as reporters in different assay formats are addressed in part II. Future trends and challenges in the field of upconversion are discussed with special emphasis on UCNP synthesis and material characterization, particularly quantitative luminescence studies. Graphical Abstract Both synthesis and spectroscopy as well bioanalytical applications of UCNPs are driven and supported by COST Action CM1403 "The European Upconversion Network".

  16. X-Ray Beam Studies of Charge Sharing in Small Pixel, Spectroscopic, CdZnTe Detectors

    Science.gov (United States)

    Allwork, Christopher; Kitou, Dimitris; Chaudhuri, Sandeep; Sellin, Paul J.; Seller, Paul; Veale, Matthew C.; Tartoni, Nicola; Veeramani, Perumal

    2012-08-01

    Recent advances in the growth of CdZnTe material have allowed the development of small pixel, spectroscopic, X-ray imaging detectors. These detectors have applications in a diverse range of fields such as medical, security and industrial sectors. As the size of the pixels decreases relative to the detector thickness, the probability that charge is shared between multiple pixels increases due to the non zero width of the charge clouds drifting through the detector. These charge sharing events will result in a degradation of the spectroscopic performance of detectors and must be considered when analyzing the detector response. In this paper charge sharing and charge loss in a 250 μm pitch CdZnTe pixel detector has been investigated using a mono-chromatic X-ray beam at the Diamond Light Source, U.K. Using a 20 μm beam diameter the detector response has been mapped for X-ray energies both above (40 keV) and below (26 keV) the material K-shell absorption energies to study charge sharing and the role of fluorescence X-rays in these events.

  17. Combining high-dispersion spectroscopy with high contrast imaging: Probing rocky planets around our nearest neighbors

    Science.gov (United States)

    Snellen, I.; de Kok, R.; Birkby, J. L.; Brandl, B.; Brogi, M.; Keller, C.; Kenworthy, M.; Schwarz, H.; Stuik, R.

    2015-04-01

    Context. Ground-based high-dispersion (R ~ 100 000) spectroscopy (HDS) is proving to be a powerful technique with which to characterize extrasolar planets. The planet signal is distilled from the bright starlight, combining ral and time-differential filtering techniques. In parallel, high-contrast imaging (HCI) is developing rapidly, aimed at spatially separating the planet from the star. While HDS is limited by the overwhelming noise from the host star, HCI is limited by residual quasi-static speckles. Both techniques currently reach planet-star contrast limits down to ~10-5, albeit for very different types of planetary systems. Aims: In this work, we discuss a way to combine HDS and HCI (HDS+HCI). For a planet located at a resolvable angular distance from its host star, the starlight can be reduced up to several orders of magnitude using adaptive optics and/or coronography. In addition, the remaining starlight can be filtered out using high-dispersion spectroscopy, utilizing the significantly different (or Doppler shifted) high-dispersion spectra of the planet and star. In this way, HDS+HCI can in principle reach contrast limits of ~10-5 × 10-5, although in practice this will be limited by photon noise and/or sky-background. In contrast to current direct imaging techniques, such as Angular Differential Imaging and Spectral Differential Imaging, it will work well at small working angles and is much less sensitive to speckle noise. For the discovery of previously unknown planets HDS+HCI requires a high-contrast adaptive optics system combined with a high-dispersion R ~ 100 000 integral field spectrograph (IFS). This combination currently does not exist, but is planned for the European Extremely Large Telescope. Methods: We present simulations of HDS+HCI observations with the E-ELT, both probing thermal emission from a planet at infrared wavelengths, and starlight reflected off a planet atmosphere at optical wavelengths. For the infrared simulations we use the

  18. Role of Acetone in the Formation of Highly Dispersed Cationic Polystyrene Nanoparticles

    Directory of Open Access Journals (Sweden)

    Ernawati Lusi

    2017-03-01

    Full Text Available A modified emulsion polymerisation synthesis route for preparing highly dispersed cationic polystyrene (PS nanoparticles is reported. The combined use of 2,2′-azobis[2-(2-imidazolin- 2-ylpropane] di-hydrochloride (VA-044 as the initiator and acetone/water as the solvent medium afforded successful synthesis of cationic PS particles as small as 31 nm in diameter. A formation mechanism for the preparation of PS nanoparticles was proposed, whereby the occurrence of rapid acetone diffusion caused spontaneous rupture of emulsion droplets into smaller droplets. Additionally, acetone helped to reduce the surface tension and increase the solubility of styrene, thus inhibiting aggregation and coagulation among the particles. In contrast, VA-044 initiator could effectively regulate the stability of the PS nanoparticles including both the surface charge and size. Other reaction parameters i.e. VA-044 concentration and reaction time were examined to establish the optimum polymerisation conditions.

  19. Visible-Frequency Dielectric Metasurfaces for Multiwavelength Achromatic and Highly Dispersive Holograms.

    Science.gov (United States)

    Wang, Bo; Dong, Fengliang; Li, Qi-Tong; Yang, Dong; Sun, Chengwei; Chen, Jianjun; Song, Zhiwei; Xu, Lihua; Chu, Weiguo; Xiao, Yun-Feng; Gong, Qihuang; Li, Yan

    2016-08-10

    Dielectric metasurfaces built up with nanostructures of high refractive index represent a powerful platform for highly efficient flat optical devices due to their easy-tuning electromagnetic scattering properties and relatively high transmission efficiencies. Here we show visible-frequency silicon metasurfaces formed by three kinds of nanoblocks multiplexed in a subwavelength unit to constitute a metamolecule, which are capable of wavefront manipulation for red, green, and blue light simultaneously. Full phase control is achieved for each wavelength by independently changing the in-plane orientations of the corresponding nanoblocks to induce the required geometric phases. Achromatic and highly dispersive meta-holograms are fabricated to demonstrate the wavefront manipulation with high resolution. This technique could be viable for various practical holographic applications and flat achromatic devices.

  20. The method of production and modification of highly disperse silica for pharmaceutical and cosmetic preparations

    Directory of Open Access Journals (Sweden)

    Nina N. Mofa

    2015-12-01

    Full Text Available The change in the dispersity, morphology and state of amorphous silicon dioxide (silica powder depending on the conditions of mechanochemical treatment (MCT in the mill of dynamic action and ultrasonic treatment (UST in different aqueous solution is considered. Production of silicon dioxide in a highly disperse state is of importance, when using it in cosmetic and pharmaceutical preparations. Nanosilicic compositions are effective for delivering medicines to the connective tissues of the skin structure. When dispersing powder as surfactant and modifying additives, we used monoatomic and triatomic alcohols as well as succinic and acetylsalicylic acids, which provide a high level of grinding, modification of the particle surface and stabilization of a highly active state of silicon dioxide. Electron-microscopic investigations on the morphology of particles showed their capsulation into dense modifying films under the conditions of MCT and UST. The use of acid modifiers in the process of MCT and UST of silicon dioxide powder resulted in formation of complex composition systems consisting of an inorganic nucleus and organic capsulating film. The state of the obtained modified powders was evaluated by the change of electrical resistance as one of the most sensitive indices of structural changes of the system being treated. The use of triatomic alcohol glycerine, when treating the powder, noticeably decreased its specific electrical resistance after UST, due to formation of hydroxylic groups on the surface of particles and accumulation of charged particles, which provide a high chemical activity of the systems. An important role of the capsulating polymer component on the surface of highly disperse particles of silicon dioxide for stabilization of a highly active state of the powder is shown.

  1. 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.

  2. 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

  3. 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

  4. Probing the inhibitory potency of epigallocatechin gallate against human γB-crystallin aggregation: Spectroscopic, microscopic and simulation studies

    Science.gov (United States)

    Chaudhury, Susmitnarayan; Dutta, Anirudha; Bag, Sudipta; Biswas, Pranandita; Das, Amit Kumar; Dasgupta, Swagata

    2018-03-01

    Aggregation of human ocular lens proteins, the crystallins is believed to be one of the key reasons for age-onset cataract. Previous studies have shown that human γD-crystallin forms amyloid like fibres under conditions of low pH and elevated temperature. In this article, we have investigated the aggregation propensity of human γB-crystallin in absence and presence of epigallocatechin gallate (EGCG), in vitro, when exposed to stressful conditions. We have used different spectroscopic and microscopic techniques to elucidate the inhibitory effect of EGCG towards aggregation. The experimental results have been substantiated by molecular dynamics simulation studies. We have shown that EGCG possesses inhibitory potency against the aggregation of human γB-crystallin at low pH and elevated temperature.

  5. Study of the complexation of different methacrylates with cyclodextrins employing a combination of electrophoretic, chromatographic, and NMR-spectroscopic methods.

    Science.gov (United States)

    Al-Rimawi, Fuad; Pyell, Ute

    2007-03-01

    The present study describes the application of capillary electromigration techniques; CEC and micellar EKC (MEKC), and the application of spectroscopic methods; 1H NMR and 1H NOESY spectroscopy to investigate interactions between CDs (alpha-CD, statistically methylated beta-CD, hydroxypropyl-beta-CD, and 2-hydroxypropyl-gamma-CD) and different methacrylates (adamantyl, isobornyl, cyclohexyl, and phenyl methacrylate). It is shown that these methods complement each other. While CD-mediated MEKC is a rapid screening technique for comparing complex stabilities in aqueous media, 1H NMR chemical shift analysis provides quantitative data for very strong methacrylate-CD complexes and CD-mediated CEC provides quantitative data for complexes with lower complex forming constants. CD-mediated MEKC did not prove to be suitable for the calculation of complex forming constants. Reasons are discussed. 1H NOESY spectra were used to study spatial relationships between host and guest atoms.

  6. 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.

  7. 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.

  8. Structural, spectroscopic and voltammetric studies of bis(acetazolamido)bis(aquo)bis(nicotinamide)copper(II)

    Science.gov (United States)

    Öztürk, Filiz; Bulut, Ahmet; Paşaoğlu, Hümeyra; Bulut, İclal; Büyükgüngör, Orhan

    2012-11-01

    Polymeric copper(II) complex, [Cu(Hacm)2(na)2(H2O)2] [H2acm; acetazolamide, na; nicotinamide] was synthesized and characterized by spectroscopic (IR; infrared spectroscopy, EPR; electron paramagnetic resonance), structural (XRD) and voltammetric structural (CV) methods. The copper(II) compound crystallizes in the triclinic space group P1¯, Z = 1, with the unit-cell dimensions: a = 7.672 (5) Å, b = 8.681 (5) Å, c = 11.938 (5) Å, α = 90.807 (7)°, β = 98.616 (5)° and γ = 110.647 (5)°. The Cu(II) ion has a distorted octahedral coordination geometry. The crystal packing of the complex is stabilized by intermolecular O-H…O and N-H…O hydrogen bonds. The powder EPR spectrum of copper(II) complex have indicate that the paramagnetic center is in a tetragonal symmetry with the Cu2+ ion having a distorted octahedral geometry. The vibrational investigation has been carried out on the basis of some characteristic IR bands of acetazolamide and nicotinamide molecules.

  9. Spectroscopic studies of undoped and Mn2+-doped calcium borophosphate phosphor (CaBP) nanopowders

    Science.gov (United States)

    Yadav, M. R.; Raja, B. J.; Manjari, V. P.; Avinash, M.; Krishna, C. R.; Ravikumar, R. V. S. S. N.

    2016-02-01

    Undoped and Mn2+-doped Ca6BP5O20 nanopowders (CaBP) have been prepared by modified solid-state synthesis and characterized by spectroscopic investigations like X-ray diffraction (XRD), field emission scanning electron microscope with EDX, optical absorption, electron paramagnetic resonance, photoluminescence and Fourier transform infrared spectroscopy. From powder XRD patterns, the crystal structure is confirmed to be triclinic. Unit cell parameters, average crystal size, strain and dislocation densities have been calculated by using powder XRD data. Field emission scanning electron micrograph with EDX images, taken at different magnifications, shows that the prepared samples contain Ca, B, P, O, Mn species and micrographs exhibit irregular shaped spheres with agglomeration. By using optical absorption and electron paramagnetic resonance data, crystal field, inter-electronic repulsion and spin-Hamiltonian parameters have been evaluated. The site symmetry of Mn2+ ions is ascribed as octahedral sites with ligands. Fourier transform infrared spectra show the specific vibrations of phosphate and inorganic molecules. Photoluminescence spectra of undoped and Mn2+-doped CaBP nanopowders exhibit pale yellow to white emission under the excitation wavelength of 325 nm. The CIE chromaticity coordinates have been also calculated from emission spectrum for undoped and Mn2+-doped CaBP nanopowders.

  10. Effects of cyclosporine A on biomembranes. Vibrational spectroscopic, calorimetric and hemolysis studies.

    Science.gov (United States)

    O'Leary, T J; Ross, P D; Lieber, M R; Levin, I W

    1986-04-01

    Cyclosporine A (CSA)-dipalmitoylphosphatidylcholine (DPPC) interactions were investigated using scanning calorimetry, infrared spectroscopy, and Raman spectroscopy. CSA reduced both the temperature and the maximum heat capacity of the lipid bilayer gel-to-liquid crystalline phase transition; the relationship between the shift in transition temperature and CSA concentration indicates that the peptide does not partition ideally between DPPC gel and liquid crystalline phases. This nonideality can be accounted for by excluded volume interactions between peptide molecules. CSA exhibited a similar but much more pronounced effect on the pretransition; at concentrations of 1 mol % CSA the amplitude of the pretransition was less than 20% of its value in the pure lipid. Raman spectroscopy confirmed that the effects of CSA on the phase transitions are not accompanied by major structural alterations in either the lipid headgroup or acyl chain regions at temperatures away from the phase changes. Both infrared and Raman spectroscopic results demonstrated that CSA in the lipid bilayer exists largely in a beta-turn conformation, as expected from single crystal x-ray data; the lipid phase transition does not induce structural alterations in CSA. Although the polypeptide significantly affects DPPC model membrane bilayers, CSA neither inhibited hypotonic hemolysis nor caused erythrocyte hemolysis, in contrast to many chemical agents that are believed to act through membrane-mediated pathways. Thus, agents, such as CSA, that perturb phospholipid phase transitions do not necessarily cause functional changes in cell membranes.

  11. 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. Copyright © 2015 Elsevier B.V. All rights reserved.

  12. Optical properties of thickness-controlled MoS2 thin films studied by spectroscopic ellipsometry

    Science.gov (United States)

    Li, Dahai; Song, Xiongfei; Xu, Jiping; Wang, Ziyi; Zhang, Rongjun; Zhou, Peng; Zhang, Hao; Huang, Renzhong; Wang, Songyou; Zheng, Yuxiang; Zhang, David Wei; Chen, Liangyao

    2017-11-01

    As a promising candidate for applications in future electronic and optoelectronic devices, MoS2 has been a research focus in recent years. Therefore, investigating its optical properties is of practical significance. Here we synthesized different MoS2 thin films with quantitatively controlled thickness and sizable thickness variation, which is vital to find out the thickness-dependent regularity. Afterwards, several characterization methods, including X-ray photoelectron spectroscopy (XPS), atomic force microscopy (AFM), Raman spectroscopy, photoluminescence (PL), optical absorption spectra, and spectroscopic ellipsometry (SE), were systematically performed to character the optical properties of as-grown samples. Accurate dielectric constants of MoS2 are obtained by fitting SE data using point-by-point method, and precise energies of interband transitions are directly extracted from the Lorentz dispersion model. We assign these energies to different interband electronic transitions between the valence bands and conduction bands in the Brillouin zone. In addition, the intrinsic physical mechanisms existing in observed phenomena are discussed in details. Results derived from this work are reliable and provide a better understanding of MoS2, which can be expected to help people fully employ its potential for wider applications.

  13. Synthesis, characterization, spectroscopic properties and DFT study of a new pyridazinone family

    Science.gov (United States)

    Arrue, Lily; Rey, Marina; Rubilar-Hernandez, Carlos; Correa, Sebastian; Molins, Elies; Norambuena, Lorena; Zarate, Ximena; Schott, Eduardo

    2017-11-01

    Nitrogen compounds are widely investigated due to their pharmacological properties such as antihypertensive, antinociceptive, antibacterial, antifungal, analgesic, anticancer and inhibition activities and lately even as pesticide. In this context, we present the synthesis of new compounds: (E)-6-(3,4-dimethoxyphenyl)-3-(3-(3,4-dimethoxyphenyl)acryloyl)-1-(4-R-phenyl)- 5,6-dihydropyridazin-4(1H)-one (with R = sbnd H(1), -Cl(2), -Br(3), sbnd I(4) and sbnd COOH(5)) that was carried out by reaction of (1E, 6E)-1,7-bis(3,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione with a substituted phenylamine with general formula p-R-C6H4sbnd NH2 (R = sbnd H (1), sbnd Cl (2), -Br(3), sbnd I(4) and sbnd COOH(5)). This is the first synthesis report of a pyridazinone using as precursors a curcuminoid derivative and a diazonium salt formed in situ. All compounds were characterized by EA, FT-IR, UV-Vis, Emission,1H- and13C-NMR spectroscopy and the crystalline and molecular structure of 4 was solved by X-rays diffraction method. DFT and TD-DFT quantum chemical calculations were also employed to characterize the compounds and provide a rational explanation to the spectroscopic properties. To assess the biological activity of the systems, we focused on pesticide tests on compound 2, which showed an inhibitory effect in plant growth of Agrostis tenuis Higland.

  14. Spectroscopic Studies on Organic Matter from Triassic Reptile Bones, Upper Silesia, Poland.

    Science.gov (United States)

    Surmik, Dawid; Boczarowski, Andrzej; Balin, Katarzyna; Dulski, Mateusz; Szade, Jacek; Kremer, Barbara; Pawlicki, Roman

    2016-01-01

    Fossil biomolecules from an endogenous source were previously identified in Cretaceous to Pleistocene fossilized bones, the evidence coming from molecular analyses. These findings, however, were called into question and an alternative hypothesis of the invasion of the bone by bacterial biofilm was proposed. Herewith we report a new finding of morphologically preserved blood-vessel-like structures enclosing organic molecules preserved in iron-oxide-mineralized vessel walls from the cortical region of nothosaurid and tanystropheid (aquatic and terrestrial diapsid reptiles) bones. These findings are from the Early/Middle Triassic boundary (Upper Roetian/Lowermost Muschelkalk) strata of Upper Silesia, Poland. Multiple spectroscopic analyses (FTIR, ToF-SIMS, and XPS) of the extracted "blood vessels" showed the presence of organic compounds, including fragments of various amino acids such as hydroxyproline and hydroxylysine as well as amides, that may suggest the presence of collagen protein residues. Because these amino acids are absent from most proteins other than collagen, we infer that the proteinaceous molecules may originate from endogenous collagen. The preservation of molecular signals of proteins within the "blood vessels" was most likely made possible through the process of early diagenetic iron oxide mineralization. This discovery provides the oldest evidence of in situ preservation of complex organic molecules in vertebrate remains in a marine environment.

  15. Spectroscopic Studies on Organic Matter from Triassic Reptile Bones, Upper Silesia, Poland.

    Directory of Open Access Journals (Sweden)

    Dawid Surmik

    Full Text Available Fossil biomolecules from an endogenous source were previously identified in Cretaceous to Pleistocene fossilized bones, the evidence coming from molecular analyses. These findings, however, were called into question and an alternative hypothesis of the invasion of the bone by bacterial biofilm was proposed. Herewith we report a new finding of morphologically preserved blood-vessel-like structures enclosing organic molecules preserved in iron-oxide-mineralized vessel walls from the cortical region of nothosaurid and tanystropheid (aquatic and terrestrial diapsid reptiles bones. These findings are from the Early/Middle Triassic boundary (Upper Roetian/Lowermost Muschelkalk strata of Upper Silesia, Poland. Multiple spectroscopic analyses (FTIR, ToF-SIMS, and XPS of the extracted "blood vessels" showed the presence of organic compounds, including fragments of various amino acids such as hydroxyproline and hydroxylysine as well as amides, that may suggest the presence of collagen protein residues. Because these amino acids are absent from most proteins other than collagen, we infer that the proteinaceous molecules may originate from endogenous collagen. The preservation of molecular signals of proteins within the "blood vessels" was most likely made possible through the process of early diagenetic iron oxide mineralization. This discovery provides the oldest evidence of in situ preservation of complex organic molecules in vertebrate remains in a marine environment.

  16. Dithizone and its oxidation products: a DFT, spectroscopic, and X-ray structural study.

    Science.gov (United States)

    von Eschwege, Karel G; Conradie, Jeanet; Kuhn, Annemarie

    2011-12-29

    Air oxidation of ortho-fluorodithizone resulted in the first X-ray resolved structure of a disulfide of dithizone, validating the last outstanding X-ray structure in the oxidation of dithizone, H(2)Dz, which proceeds via the disulfide, (HDz)(2), to the deprotonated dehydrodithizone tetrazolium salt, Dz. Density functional theory calculations established the energetically favored tautomers along the entire pathway; in gas phase and in polar as well as nonpolar solvent environments. DFT calculations using the classic pure OLYP and PW91, or the newer B3LYP hybrid functional, as well as MP2 calculations, yielded the lowest energy structures in agreement with corresponding experimental X-ray crystallographic results. Atomic charge distribution patterns confirmed the cyclization reaction pathway and crystal packing of Dz. Time dependent DFT for the first time gave satisfactory explanation for the solvatochromic properties of dithizone, pointing to different tautomers that give rise to the observed orange color in methanol and green in dichloromethane. Concentratochromism of H(2)Dz was observed in methanol. Computed orbitals and oscillators are in close agreement with UV-visible spectroscopic experimental results. © 2011 American Chemical Society

  17. Synthesis, spectroscopic and theoretical study of isoquinoline alkaloid dehydrosalsolinol base and its triacetylated derivative

    Science.gov (United States)

    Kolev, Tsonko M.; Angelov, Plamen

    2008-04-01

    Dehydrosalsolinol and its triacetylated derivative i.e. are synthesized, isolated, and the spectra and structure are elucidated. Solid-state linear-dichroic infrared spectroscopy, 1H and 13C NMR, TGV and DTA methods are applied. The potential energy surface of both compounds are explored with DFT correlation functional B3LYP method and MP2, using the 6-311++G ∗∗ basis set. Single point calculations are performed at levels up to B3LYP/6-311++G ∗∗// MP2/6-311++G ∗∗ and MP2/6-311++G ∗∗. Two isomers of dehydrosalsolinol are located and the relative energies are determined. The planar quinoidal structure with strong intramolecular OH…O hydrogen bond and dipole moment of 7.392 D is more stable than the diphenolic form. Calculated vibrational frequencies are used to determine the type of molecular motions associated with each of the experimental IR-bands observed. IR-spectroscopic data show that dehydrosalsolinol exists in solid-state as the quinoide form in contrast to solution, where 1H NMR data indicate a keto-diphenolic equilibrium. Comparison between calculated and experimental IR-frequencies of triacetyl derivative shows the presence of two phenolic ester carbonyl and one-amide groups and an exocyclic double bond. The same conclusions are obtained by corresponding 1H NMR data.

  18. 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.

  19. Spectroscopic Studies of Starburst Galaxies; the Dynamical Structure of Blue Compact Dwarf Galaxy Haro 6

    Directory of Open Access Journals (Sweden)

    Mun-Suk Chun

    1995-06-01

    Full Text Available We carried out photometric and spectroscopic observations of the blue compact dwarf galaxy Haro 6 in the Virgo Cluster of Galaxies. The long-slit spectroscopy was employed at three position angles, ϕ = 0°, ϕ = 30°, and ϕ = 120° CCD camera mounted on the Cassegrain Spectrograph. Based on the mean intrinsic axial ratio q0=0.3, we derived inclination i of the system as 44° our composite V-band CCD image. Careful analysis on the velocity field of the system chows an asymptotically flat rotation curve with the maximum rotational velocity V(rmax reaches about 12 km/sec. The calculation of the dynamical mass of Haro 6 with a simple mass model is briefly discussed with emphasis on the mass to luminosity ratio. From the IRAS Point Source Catalogue, we derived dust-to-gas ratio which indicates relatively low dust content, thus tempting us to conjecture the youth of the system.

  20. 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.

  1. 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.

  2. 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.

  3. Ionic liquid-assisted synthesis of highly dispersive bowknot-like ZnO microrods for photocatalytic applications

    Energy Technology Data Exchange (ETDEWEB)

    Zhao, Shuo [School of Chemistry and Chemical Engineering, Southeast University, Jiangsu Optoelectronic Functional Materials and Engineering Laboratory, Nanjing 211189 (China); Zhang, Yiwei, E-mail: zhangchem@seu.edu.cn [School of Chemistry and Chemical Engineering, Southeast University, Jiangsu Optoelectronic Functional Materials and Engineering Laboratory, Nanjing 211189 (China); Zhou, Yuming, E-mail: ymzhou@seu.edu.cn [School of Chemistry and Chemical Engineering, Southeast University, Jiangsu Optoelectronic Functional Materials and Engineering Laboratory, Nanjing 211189 (China); Zhang, Chao; Sheng, Xiaoli; Fang, Jiasheng; Zhang, Mingyu [School of Chemistry and Chemical Engineering, Southeast University, Jiangsu Optoelectronic Functional Materials and Engineering Laboratory, Nanjing 211189 (China); Yang, Yong [School of Chemical Engineering, Nanjing University of Science and Technology, 200 Xiao Ling Wei St, Nanjing 210094, Jiangsu (China)

    2017-04-01

    Highlights: • Ionic liquid was used as template for dispersive bowknot-like ZnO microrods. • The bowknot-like ZnO consists of individual microrods whose size is about 1 μm. • The formation mechanism of the ZnO materials is tentatively elucidated. • The bowknot-like ZnO exhibited the high catalytic activity in the photodegradation. • Photocatalytic activity is a result of the combination of various factors. - Abstract: Here we present a facile method for the preparation of highly dispersive ZnO materials by using ionic liquid 1-methyl-3-[3′-(trimethoxysilyl) propyl] imidazolium chloride as the template. The influence of ionic liquid concentration and calcined atmosphere on the photoactivity is studied. The samples were characterized by X-ray diffraction (XRD), energy-dispersive X-ray spectroscopy (EDS), transmission electron microscopy (TEM), scanning electron microscope (SEM), N{sub 2} gas sorption and ultraviolet-visible diffuse reflectance spectroscopy. The results showed that the as-fabricated ZnO materials consisted of individual microrods with self-assembled bowknot-like architecture whose size was about 1 μm. The formation mechanism of the bowknot-like ZnO materials which is based on the self-assembly of ionic liquid is tentatively elucidated. Moreover, the ZnO-2.6N sample exhibited the higher activity for the photodegradation of MB than the photodegradation of MO and RhB. Furthermore, it was found that the ZnO materials calcined under air atmosphere showed the better photocatalytic activities than that of samples calcined under nitrogen atmosphere in the degradation of methylene blue (MB) under UV irradiation. And the special structure, surface area, adsorption capability of dye, the separation rate of photogenerated electron–hole pairs and band gap had effects on the photocatalytic activity of ZnO photocatalysts. O{sub 2}·{sup −} was the main active species for the photocatalytic degradation of MB. It is valuable to develop this facile

  4. Synthesis, spectroscopic and structural studies of new azo dyes metal chelates derivated from 1-phenil-azo-2-naphthol

    Science.gov (United States)

    Ferreira, Gilson Rodrigues; de Oliveira, Luiz Fernando C.

    2017-10-01

    In this study, experimental techniques such as Raman and infrared vibrational analysis and X-ray crystal diffraction were used to characterize three new azo chelate dyes derived from 1-phenyl-azo-2-naphthol (Sudan I) and its analogue 1-(xylylphenylazo)-2-naphthol (Sudan II) with metal ions. The Raman and infrared spectroscopic analysis have also provided useful information concerning the coordination and formation of the molecular complexes through their main bands. In the vibrational spectra, the fingerprint bands, such as the ones at 1369/1368/1359 cm-1 assigned to [ν(CC) + δ(CH)], ν(Cdbnd N)], 1351/1352/1338 cm-1 assigned to [δ(CH)] and 816/824/813 cm-1 assigned to [ω(CH)] respectively for the SD1Cu, SD1Co and SD2Ni, can be used to characterize such compounds.

  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. Nucleation and growth of MgO atomic layer deposition: A real-time spectroscopic ellipsometry study

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Han; Fu, Kan [Department of Materials Science and Engineering, University of Connecticut, Storrs, Connecticut 06269. (United States)

    2013-11-15

    The atomic layer deposition (ALD) of MgO thin films from bis(cyclopentadienyl) magnesium and H{sub 2}O was studied using in-situ real-time spectroscopic ellipsometry (SE), ex-situ x-ray photoelectron spectroscopy, and grazing-incidence x-ray diffraction. It is found that the initial growth is not linear during the first ten cycles, and magnesium silicate forms spontaneously on the SiO{sub 2}/Si substrates at 250 °C. Submonolayer sensitivity of SE is demonstrated by the analysis of each half-cycle and self-limiting adsorption, revealing characteristic features of hetero- and homo-MgO ALD processes.

  7. Strain effects of InP/Si and InP/porous Si studied by spectroscopic ellipsometry

    Science.gov (United States)

    Lajnef, M.; Ben Sedrine, N.; Harmand, J. C.; Travers, L.; Ezzaouia, H.; Chtourou, R.

    2008-05-01

    In this work, we study the optical interband transitions of InP on silicon (InP/Si) and on porous silicon (InP/PSi) substrates grown by molecular beam epitaxy (MBE). Spectroscopic ellipsometry for photon energies from 2 to 5 eV is used to determine the InP/Si and InP/PSi complex refractive index and thickness. Bruggeman effective medium approximation (EMA) associated to the Cauchy model are used to model the experimental ellipsometric data. We have found that the E1 and E1 + Δ 1 transition energies of InP/Si and InP/PSi shift to low energies compared to bulk InP. This effect is interpreted as a result of the strain relaxation of the InP layers grown respectively on Si and porous Si substrates.

  8. 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.

  9. A comparative spectroscopic study of thiourea effect on the photophysical and molecular association behavior of various phenothiazine dyes

    Science.gov (United States)

    Ghanadzadeh Gilani, A.; Dezhampanah, H.; Poormohammadi-Ahandani, Z.

    2017-05-01

    This paper describes the role of a structure breaking additive (thiourea) on the photophysical and molecular association of a series of phenothiazine dyes in aqueous media using the absorption and fluorescence spectroscopic methods for the first time. The studied dyes were thionine, azure A, azure B, toluidine blue, and methylene blue. The spectral data were analyzed using DECOM program. Relevant spectral parameters in the dye solutions were estimated and discussed based on the chemical structure of the additive and excitonic treatment. The observation of spectral changes in the spectral data of the (water-additive-dye) system indicates the possible structure formation between the dye and additive molecules. However, it is found that in the high concentrations of thiourea the dimer geometries (H- and J-type dimers) are influenced by the dye-additive interactions. As a result, a competition between the dye-additive and dye-dye interactions was also observed.

  10. Preparation and evaluation of high dispersion stable nanocrystal formulation of poorly water-soluble compounds by using povacoat.

    Science.gov (United States)

    Yuminoki, Kayo; Seko, Fuko; Horii, Shota; Takeuchi, Haruka; Teramoto, Katsuya; Nakada, Yuichiro; Hashimoto, Naofumi

    2014-11-01

    In this study, we reported the application of Povacoat®, a hydrophilic polyvinylalcohol copolymer, as a dispersion stabilizer of nanoparticles of poorly water-soluble compounds. In addition, the influence of aggregation of the nanoparticles on their solubility and oral absorption was studied. Griseofulvin (GF) was used as a model compound with poor water solubility and was milled to nanoparticles by wet bead milling. The dispersion stability of GF milled with Povacoat® or the generally used polymers (polyvinylalcohol, hydroxypropylcellulose SSL, and polyvinylpyrrolidone K30) was compared. Milled GF suspended in Povacoat® aqueous solution with D-mannitol, added to improve the disintegration rate of freeze-dried GF, exhibited high dispersion stability without aggregation (D90 = ca. 0.220 μm), whereas milled GF suspended in aqueous solutions of the other polymers aggregated (D90 > 5 μm). Milled GF with Povacoat® showed improved aqueous solubility and bioavailability compared with the other polymers. The aggregation of nanoparticles had significant impact on the solubility and bioavailability of GF. Povacoat® also prevented the aggregation of the various milled poorly water-soluble compounds (hydrochlorothiazide and tolbutamide, etc.) more effectively than the other polymers. These results showed that Povacoat® could have wide applicability to the development of nanoformulations of poorly water-soluble compounds. © 2014 Wiley Periodicals, Inc. and the American Pharmacists Association.

  11. Highly Dispersed Pseudo-Homogeneous and Heterogeneous Catalysts Synthesized via Inverse Micelle Solutions for the Liquefaction of Coal

    Energy Technology Data Exchange (ETDEWEB)

    Hampden-Smith, M.; Kawola, J.S.; Martino, A.; Sault, A.G.; Yamanaka, S.A.

    1999-01-05

    The mission of this project was to use inverse micelle solutions to synthesize nanometer sized metal particles and test the particles as catalysts in the liquefaction of coal and other related reactions. The initial focus of the project was the synthesis of iron based materials in pseudo-homogeneous form. The frost three chapters discuss the synthesis, characterization, and catalyst testing in coal liquefaction and model coal liquefaction reactions of iron based pseudo-homogeneous materials. Later, we became interested in highly dispersed catalysts for coprocessing of coal and plastic waste. Bifunctional catalysts . to hydrogenate the coal and depolymerize the plastic waste are ideal. We began studying, based on our previously devised synthesis strategies, the synthesis of heterogeneous catalysts with a bifunctional nature. In chapter 4, we discuss the fundamental principles in heterogeneous catalysis synthesis with inverse micelle solutions. In chapter 5, we extend the synthesis of chapter 4 to practical systems and use the materials in catalyst testing. Finally in chapter 6, we return to iron and coal liquefaction now studied with the heterogeneous catalysts.

  12. 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.

  13. Understanding of matrix embedding: a theoretical spectroscopic study of CO interacting with Ar clusters, surfaces and matrices.

    Science.gov (United States)

    Mahjoubi, K; Benoit, D M; Jaidane, N-E; Al-Mogren, M Mogren; Hochlaf, M

    2015-07-14

    Through benchmark studies, we explore the performance of PBE density functional theory, with and without Grimme's dispersion correction (DFT-D3), in predicting spectroscopic properties for molecules interacting with rare gas matrices. Here, a periodic-dispersion corrected model of matrix embedding is used for the first time. We use PBE-D3 to determine the equilibrium structures and harmonic vibrational frequencies of carbon monoxide in interaction with small Ar clusters (CO-Arn, n = 1, 2, 3), with an Ar surface and embedded in an Ar matrix. Our results show a converging trend for both the vibrational frequencies and binding energies when going from the gas-phase to a fully periodic approach describing CO embedding in Ar. This trend is explained in terms of solvation effects, as CO is expected to alter the structure of the Ar matrix. Due to a competition between CO-Ar interactions and Ar-Ar interactions, perturbations caused by the presence of CO are found to extend over several Å in the matrix. Accordingly, it is mandatory to fully relax rare gas matrices when studying their interaction with embedded molecules. Moreover, we show that the binding energy per Ar is almost constant (∼-130 cm(-1) atom(-1)) regardless of the environment of the CO molecule. Finally, we show that the concentration of the solute into the cold matrix influences the spectroscopic parameters of molecules embedded into cold matrices. We suggest hence that several cautions should be taken before comparing these parameters to gas phase measurements and to theoretical data of isolated species.

  14. Optical properties of InP from infrared to vacuum ultraviolet studied by spectroscopic ellipsometry

    Science.gov (United States)

    Subedi, Indra; Slocum, Michael A.; Forbes, David V.; Hubbard, Seth M.; Podraza, Nikolas J.

    2017-11-01

    The optical properties of an epitaxial indium phosphide (InP) film deposited on an Fe compensated InP (InP:Fe) wafer have been measured at room temperature by ex-situ spectroscopic ellipsometry over a spectral range of 0.038-8.5 eV. The complex dielectric function spectra, ε (E) = ε1 (E) + iε2 (E), have been determined by fitting a parametric model to the experimental ellipsometric data. Kramers-Kronig consistent parameterizations have been applied to describe interband transitions and defect-based sub-bandgap absorption in the 0.73-8.5 eV spectral range, and both phonon modes and free carrier properties in the 0.038-0.73 eV range. Spectra in ε from 0.73-8.5 eV shows ten higher energy interband critical point transitions at 1.36, 1.42, 3.14, 3.34, 4.71, 4.97, 5.88, 6.45, 7.88, and 8.22 eV. The direct band gap energy of 1.37 eV and Urbach energy 46 meV are also determined from spectra in ε. A strong optical phonon mode is identified near 305 cm-1. Electronic transport properties, carrier concentration (N) and mobility (μ), calculated from Drude model with N = 1.9 × 1018 cm-3 and μ = 1559 cm2/Vs agree well with direct electrical Hall effect measurement values of N = 2.2 × 1018 cm-3 and μ = 1590 cm2/Vs. A parameterization of ε from 0.038 to 8.5 eV for the epitaxial InP film is reported.

  15. Resonance Raman and EPR spectroscopic studies on heme-heme oxygenase complexes.

    Science.gov (United States)

    Sun, J; Wilks, A; Ortiz de Montellano, P R; Loehr, T M

    1993-12-28

    The binding of ferrous and ferric hemes and manganese(II)- and manganese(III)-substituted hemes to heme oxygenase has been investigated by optical absorption, resonance Raman, and EPR spectroscopy. The results are consistent with the presence of a six-coordinate heme moiety ligated to an essential histidine ligand and a water molecule. The latter ionizes with a pKa approximately 8.0 to give a mixture of high-spin and low-spin six-coordinate hydroxo adducts. Addition of excess cyanide converts the heme to a hexacoordinate low-spin species. The resonance Raman spectrum of the ferrous heme-heme oxygenase complex and that of the Mn(II)protoporphyrin-heme oxygenase complex shows bands at 216 and 212 cm-1, respectively, that are assigned to the metal-histidine stretching mode. The EPR spectrum of the oxidized heme-heme oxygenase complex has a strongly axial signal with g parallel of approximately 6 and g perpendicular approximately 2. 14NO and 15NO adducts of ferrous heme-heme oxygenase exhibit EPR hyperfine splittings of approximately 20 and approximately 25 Gauss, respectively. In addition, both nitrosyl complexes show additional superhyperfine splittings of approximately 7 Gauss from spin-spin interaction with the proximal histidine nitrogen. The heme environment in the heme-heme oxygenase enzyme-substrate complex has spectroscopic properties similar to those of the heme in myoglobin. Hence, there is neither a strongly electron-donating fifth (proximal) ligand nor an electron-withdrawing network on the distal side of the heme moiety comparable to that for cytochromes P-450 and peroxidases. This observation has profound implications about the nature of the oxygen-activating process in the heme-->biliverdin reaction that are discussed in this paper.

  16. Spectroscopic, thermal and X-ray structural study of the antiparasitic and antiviral drug nitazoxanide

    Science.gov (United States)

    Bruno, Flavia P.; Caira, Mino R.; Monti, Gustavo A.; Kassuha, Diego E.; Sperandeo, Norma R.

    2010-12-01

    Nitazoxanide [2-(acetyloxy)- N-(5-nitro-2-thiazolyl)benzamide, NTZ] is a potent antiparasitic and antiviral agent recently approved. The anti-protozoal activity of NTZ is believed to be due to interference with the pyruvate:ferredoxin oxidoreductase (PFOR) enzyme dependent electron transfer reaction. As drug-enzyme interactions are governed by the three-dimensional stereochemistry of both participants, the crystal structure of NTZ was determined for the first time to identify the conformational preferences that may be related to biological activity. NTZ crystallizes as the carboxamide tautomer in the orthorhombic system, space group Pna2 1 with the following parameters at 100(2) K: a = 14.302(2) Å, b = 5.2800(8) Å, c = 33.183(5) Å, V = 2505.8(6) Å 3, Z = 8, D x = 1.629 g cm -3, R = 0.0319, wR2 = 0.0799 for 5121 reflections. In addition, the spectroscopic and thermal properties were determined and related to the molecular structure. The 13C CPMAS NMR spectra showed resolved signals for each carbon of NTZ, some signals being broad due to residual dipolar interaction with quadrupolar 14N nuclei. In particular, the resonance at about 127 ppm showed multiplicity, indicating more than one molecule in the asymmetric unit and this is consistent with the crystallographic data. The DSC and TG data revealed that NTZ shows a single DSC melting peak with extrapolated onset at 201 °C which is accompanied by a TG weight loss, indicating that NTZ melts with decomposition.

  17. Study of the mass-ratio distribution of spectroscopic binaries - I. A novel algorithm

    Science.gov (United States)

    Shahaf, S.; Mazeh, T.; Faigler, S.

    2017-12-01

    We have developed a novel direct algorithm to derive the mass-ratio distribution (MRD) of short-period binaries from an observed sample of single-lined spectroscopic binaries (SB1s). The algorithm considers a class of parametrized MRDs and finds the set of parameters that best fits the observed sample. The algorithm consists of four parts. First, we define a new observable, the modified mass function, that can be calculated for each binary in the sample. We show that the distribution of the modified mass function follows the shape of the underlying MRD, making it more advantageous than the previously used mass function, reduced mass function or reduced mass function logarithm. Second, we derive the likelihood of the sample of modified mass functions to be observed given an assumed MRD. A Markov chain Monte Carlo search enables the algorithm to find the parameters that best fit the observations. Third, we propose that the unknown MRD is expressed by a linear combination of a basis of functions that spans the possible MRDs, and we suggest two such bases. Fourth, we show how to account for the undetected systems that have a radial-velocity amplitude below a certain threshold. Without the correction, this observational bias suppresses the derived MRD for low mass ratios. Numerous simulations show that the algorithm works well with either of the two suggested bases. The four parts of the algorithm are independent, but the combination of these four parts makes the algorithm highly effective at deriving the MRD of the binary population.

  18. Molecular spectroscopic studies examining the interactions between phenobarbital and human serum albumin in alcohol consumption.

    Science.gov (United States)

    Cui, Sheng-Feng; Li, Wei; Zhou, Cheng-He

    2017-11-02

    Alcohol dependence is associated with a wide range of serious mental, physical, and social consequences and is one of the most common chronic diseases worldwide. Barbiturates, which are a first-line treatment in the clinic for alcohol withdrawal, may result in combined barbiturate and alcohol use. Their co-use abuse may promote synergistic effects between barbiturates and alcohol in vivo. To investigate the effects of different alcohol concentrations on the synergistic effects of phenobarbital and alcohol. The interactions between phenobarbital and human serum albumin (HSA) and the effects of different alcohol concentrations on the binding behaviors of the phenobarbital-HSA system were investigated by molecular docking and spectroscopic methods, including fluorescence spectroscopy and UV-visible absorption spectroscopy. Experimental results revealed that phenobarbital can be stored and carried by HSA. The presence of alcohol (≤1.96 × 10(-2) M) can increase the proportion of free phenobarbital and shorten the half-life and storage time of phenobarbital in the blood, thereby enhancing its bioactive efficacy. The binding constants (Kb) of the phenobarbital-HSA system decrease in the presence of alcohol (≥2.61 × 10(-2) M), which suggests that phenobarbital should be quickly cleared from blood, thereby decreasing the activity of phenobarbital. The effects of alcohol on the transposition of phenobarbital by HSA at the beginning of the barbiturate metabolic process play an important role in the synergistic effects of phenobarbital and alcohol. This mechanism may be significant for the clinical dosage of patients with alcohol dependence.

  19. Characterizing Nanophase Materials on Mars: Spectroscopic Studies of Allophane and Imogolite

    Science.gov (United States)

    Jeute, Thomas; Baker, Leslie; Bishop, Janice; Rampe, Elizabeth; Abidin, Zaenal

    2017-01-01

    Allophane is an amorphous or poorly crystalline hydrous aluminosilicate material. Allophane's chemical structure represents a hollow nanosphere, 5-6 nm in diameter with 4-7 large pores in the structure. Identification of allophane and other amorphous and nanophase minerals on Mars has provided clues about the aqueous geochemical environment there. These materials likely represent partially altered or leached basaltic ash and therefore, could represent a geologic marker for where water was present on the Martian surface; as well as indicate regions of climate change, where surface water was not present long enough or sufficiently warm to form clays. Characterization of these materials is important for increasing spectral recognition capabilities using visible/near-infrared (VNIR) and thermal infrared (TIR) spectra of Mars. A suite of synthetic allophane samples was created using a method that has been modified to produce allophane with Fe isomorphically substituted for Al in octahedral coordination. Compositions of the materials range from high-Si allophane (molar Al:Si = 1:2) to protoimogolite (Al:Si = 2:1), with Fe(3+) and Fe(2+) isomorphically substituted for Al from 0-10 mol% of total Al. These compositions span the range observed in natural terrestrial allophanes. Fe K-edge X-ray absorption spectroscopy provided information on the speciation and electrochemical and structural position of Fe in the framework. Fourier transform infrared spectroscopy confirmed syntheses and demonstrated changes in infrared spectroscopic signature with Fe substitution. VNIR reflectance spectra and TIR Thermal infrared emissivity spectra were also collected for direct comparison to Martian data. By increasing spectral recognition capacities of nanophase materials, more accurate estimates can be made on the aqueous geochemical environment of Mars.

  20. Spectroscopic Study of the HST/ACS PEARS Emission-line Galaxies

    Science.gov (United States)

    Xia, Lifang; Malhotra, Sangeeta; Rhoads, James; Pirzkal, Norbert; Zheng, Zhenya; Meurer, Gerhardt; Straughn, Amber; Grogin, Norman; Floyd, David

    2011-02-01

    We present spectroscopy of 76 emission-line galaxies (ELGs) in Chandra Deep Field South taken with the LDSS3 spectrograph on the Magellan Telescope. These galaxies are selected because they have emission lines with the Advanced Camera for Surveys (ACS) grism data in the Hubble Space Telescope Probing Evolution and Reionization Spectroscopically (PEARS) grism Survey. The ACS grism spectra cover the wavelength range 6000-9700 Å and most PEARS grism redshifts are based on a single emission line + photometric redshifts from broadband colors; the Magellan spectra cover a wavelength range from 4000 Å to 9000 Å and provide a check on redshifts derived from PEARS data. We find an accuracy of σ z = 0.006 for the ACS grism redshifts with only one catastrophic outlier. We probe for active galactic nuclei (AGNs) in our sample via several different methods. In total, we find 7 AGNs and AGN candidates out of 76 galaxies. Two AGNs are identified from the X-ray full-band luminosity, L X-ray,FB > 1043 erg s-1, the line widths, and the power-law continuum spectra. Two unobscured faint AGN candidates are identified from the X-ray full-band luminosity L X-ray,FB ~ 1041 erg s-1, the hardness ratio and the column density, and the emission-line and X-ray derived SFRs. Two candidates are classified based on the line ratio of [N II]λ6584/Hα versus [O III]λ5007/Hβ(BPT diagram), which are between the empirical and theoretical demarcation curves, i.e., the transition region from star-forming galaxies to AGNs. One AGN candidate is identified from the high-ionization emission line He IIÅ4686.

  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. Peroxymonosulfate activation and pollutants degradation over highly dispersed CuO in manganese oxide octahedral molecular sieve

    Science.gov (United States)

    Li, Jun; Ye, Peng; Fang, Jia; Wang, Manye; Wu, Deming; Xu, Aihua; Li, Xiaoxia

    2017-11-01

    Manganese oxide octahedral molecular sieves (OMS-2) supported CuO catalysts were synthesized, characterized and used in the removal of Acid Orange 7 (AO7) in aqueous solution by an oxidation process involving peroxymonosulfate (PMS). It was found that the CuO species were highly dispersed in OMS-2 with a high ratio of easily reduced surface oxygen species. The synergetic effect between CuO and OMS-2 significantly improved the dye degradation rate and catalytic stability, compared with CuO, OMS-2 and supported CuO on other materials. About 97% of the dye was removed within 15 min at neutral solution pH by using 0.2 g/L of CuO/OMS-2 and PMS. The effect of initial solution pH, PMS concentration, reaction temperature and CuO content in the composites on AO7 degradation was also investigated. Mechanism study indicated that SO4-rad radicals generated from the interaction between PMS and Mn and Cu species with different oxidation states, mainly accounted for the degradation.

  3. Significance of weak interactions in imidazolium picrate ionic liquids: spectroscopic and theoretical studies for molecular level understanding.

    Science.gov (United States)

    Panja, Sumit Kumar; Dwivedi, Nidhi; Noothalapati, Hemanth; Shigeto, Shinsuke; Sikder, A K; Saha, Abhijit; Sunkari, Sailaja S; Saha, Satyen

    2015-07-21

    The effects of interionic hydrogen bonding and π-π stacking interactions on the physical properties of a new series of picrate anion based ionic liquids (ILs) have been investigated experimentally and theoretically. The existence of aromatic (C2-HO) and aliphatic (C7-HO-N22 and C6-HO-N20) hydrogen bonding and π-π stacking interactions in these ILs has been observed using various spectroscopic techniques. The aromatic and aliphatic C-HO hydrogen bonding interactions are found to have a crucial role in binding the imidazolium cation and picrate anion together. However, the π-π stacking interactions between two successive layers are found to play a decisive role in tight packing in ILs leading to differences in physical properties. The drastic difference in the melting points of the methyl and propyl derivatives (mmimPic and pmimPic respectively) have been found to be primarily due to the difference in the strength and varieties of π-π stacking interactions. While in mmimPic, several different types of π-π stacking interactions between the aromatic rings (such as picrate-picrate, picrate-imidazole and imidazolium-imidazolium cation rings) are observed, only one type of π-π stacking interaction (picrate-picrate rings) is found to exist in the pmimPic IL. NMR spectroscopic studies reveal that the interaction of these ILs with solvent molecules is different and depends on the dielectric constant of the solvent. While an ion solvation model explains the solvation in high dielectric solvents, an ion-pair solvation model is found to be more appropriate for low dielectric constant solvents. The enhanced stability of these investigated picrate ILs compared with that of inorganic picrate salts under high doses of γ radiation clearly indicates the importance of weak interionic interactions in ILs, and also opens up the possibility of the application of picrate ILs as prospective diluents in nuclear separation for advanced fuel cycling process.

  4. Synthesis, crystal structures, spectroscopic and nonlinear optical properties of chalcone derivatives: A combined experimental and theoretical study

    Science.gov (United States)

    Arshad, Muhammad Nadeem; Al-Dies, Al-Anood M.; Asiri, Abdullah M.; Khalid, Muhammad; Birinji, Abdulhadi Salih; Al-Amry, Khalid A.; Braga, Ataualpa A. C.

    2017-08-01

    A set of chalcone compounds were prepared by reacting p-bromoacetophenone with various substituted aromatic aldehyde in ethanol using sodium ethoxide as base. The synthesized molecules were well characterized using spectroscopic techniques like UV-Vis, fourier transform infrared (FT-IR) and nuclear magnetic resonance (1H &13C) spectroscopy. The compounds were crystalized and their final structures were confirmed after diffracting these on single crystal X-ray diffractometer. The spectroscopic and molecular information were compared with simulated properties calculated via density functional theory (DFT). Geometries of all chalcone compounds have been optimized by density functional theory (DFT) at B3LYP level with 6-311 + G(d,p) basis set combination. Theoretical investigations about UV-Vis and FT-IR spectra of chalcone derivatives were reported using time dependent TD/DFT/B3LYP/6-311 + G(d,p) and B3LYP/6-311 + G(d,p) level respectively. The current study revealed that the theoretical findings complement the experimental results. Nonlinear optical properties of chalcone systems were calculated to gain insights the possibility of designing these compounds as NLO materials. The findings suggested that the first order hyperpolarizability of all the molecules except 1-(4-bromophenyl)-3-(1-methyl-1H-pyrrol-3-yl)prop-2-en-1-oneis also greater than the value of urea (β = 0.372 × 10-30 esu). These high values might be produced because of the dipole, molecular alignment and also from the non-covalent interactions. The domination of a particular component indicates a substantial delocalization of charges in that direction.

  5. [Experimental determination of radiation scattering and absorption coefficients in a homogeneous layer of highly-dispersive biological medium].

    Science.gov (United States)

    Danilov, A A; Masloboev, Iu P; Selishchev, S V; Tereshchenko, S A

    2006-01-01

    A method for experimental determination of optical characteristics of a highly-dispersive medium (radiation scattering and absorption coefficients) is described. The method is based on two mathematical models of ultrashort laser pulse propagation through a highly-dispersive medium (HDM), an axial model and a diffusion model. Milk dissolved in water was used as HDM. Dependences of optical characteristics of HDM on the concentration of milk in water are obtained. The limits of applicability of the axial and diffusion models to media with different scattering and absorption characteristics are determined.

  6. Efficient Hydrogenolysis of Guaiacol over Highly Dispersed Ni/MCM-41 Catalyst Combined with HZSM-5

    Directory of Open Access Journals (Sweden)

    Songbai Qiu

    2016-09-01

    Full Text Available A series of MCM-41 supported Ni catalysts with high metal dispersion was successfully synthesized by simple co-impregnation using proper ethylene glycol (EG. The acquired Ni-based catalysts performed the outstanding hydrogenolysis activity of guaiacol. The effects of the synthesis parameters including drying temperature, calcination temperature, and metal loading on the physical properties of NiO nanoparticles were investigated through the use of X-ray diffraction (XRD. The drying temperature was found to significantly influence the particle sizes of NiO supported on MCM-41, but the calcination temperature and metal loading had less influence. Interestingly, the small particle size (≤3.3 nm and the high dispersion of NiO particles were also obtained for co-impregnation on the mixed support (MCM-41:HZSM-5 = 1:1, similar to that on the single MCM-41 support, leading to excellent hydrogenation activity at low temperature. The guaiacol conversion could reach 97.9% at 150 °C, and the catalytic activity was comparative with that of noble metal catalysts. The hydrodeoxygenation (HDO performance was also promoted by the introduction of acidic HZSM-5 zeolite and an 84.1% yield of cyclohexane at 240 °C was achieved. These findings demonstrate potential applications for the future in promoting and improving industrial catalyst performance.

  7. FOUR HIGHLY DISPERSED MILLISECOND PULSARS DISCOVERED IN THE ARECIBO PALFA GALACTIC PLANE SURVEY

    Energy Technology Data Exchange (ETDEWEB)

    Crawford, F. [Department of Physics and Astronomy, Franklin and Marshall College, P.O. Box 3003, Lancaster, PA 17604 (United States); Stovall, K. [Center for Gravitational Wave Astronomy, University of Texas at Brownsville, Brownsville, TX 78520 (United States); Lyne, A. G.; Stappers, B. W. [Jodrell Bank Centre for Astrophysics, University of Manchester, Manchester M13 9PL (United Kingdom); Nice, D. J. [Department of Physics, Lafayette College, Easton, PA 18042 (United States); Stairs, I. H. [Department of Physics and Astronomy, University of British Columbia, 6224 Agricultural Road, Vancouver, BC V6T 1Z1 (Canada); Lazarus, P. [Department of Physics, McGill University, 3600 University Street, Montreal, QC H3A 2T8 (Canada); Hessels, J. W. T. [ASTRON, The Netherlands Institute for Radio Astronomy, Postbus 2, 7990-AA Dwingeloo (Netherlands); Freire, P. C. C.; Champion, D. J.; Desvignes, G. [Max-Planck-Institut fuer Radioastronomie, auf dem Huegel 69, D-53121 Bonn (Germany); Allen, B. [Albert-Einstein-Institut, Max-Planck-Institut fuer Gravitationsphysik, D-30167 Hannover (Germany); Bhat, N. D. R.; Camilo, F. [Center for Astrophysics and Supercomputing, Swinburne University, Hawthorn, Victoria 3122 (Australia); Bogdanov, S. [Columbia Astrophysics Laboratory, Columbia University, New York, NY 10027 (United States); Brazier, A.; Chatterjee, S.; Cordes, J. M. [Astronomy Department, Cornell University, Ithaca, NY 14853 (United States); Cognard, I. [Laboratoire de Physique et Chimie de l' Environnement et de l' Espace, LPC2E, CNRS et Universite d' Orleans, and Station de radioastronomie de Nancay, Observatoire de Paris, F-18330 Nancay (France); Deneva, J. S., E-mail: fcrawfor@fandm.edu [Arecibo Observatory, HC3 Box 53995, Arecibo, PR 00612 (United States); and others

    2012-09-20

    We present the discovery and phase-coherent timing of four highly dispersed millisecond pulsars (MSPs) from the Arecibo PALFA Galactic plane survey: PSRs J1844+0115, J1850+0124, J1900+0308, and J1944+2236. Three of the four pulsars are in binary systems with low-mass companions, which are most likely white dwarfs, and which have orbital periods on the order of days. The fourth pulsar is isolated. All four pulsars have large dispersion measures (DM >100 pc cm{sup -3}), are distant ({approx}> 3.4 kpc), faint at 1.4 GHz ({approx}< 0.2 mJy), and are fully recycled (with spin periods P between 3.5 and 4.9 ms). The three binaries also have very small orbital eccentricities, as expected for tidally circularized, fully recycled systems with low-mass companions. These four pulsars have DM/P ratios that are among the highest values for field MSPs in the Galaxy. These discoveries bring the total number of confirmed MSPs from the PALFA survey to 15. The discovery of these MSPs illustrates the power of PALFA for finding weak, distant MSPs at low-Galactic latitudes. This is important for accurate estimates of the Galactic MSP population and for the number of MSPs that the Square Kilometer Array can be expected to detect.

  8. A study of the moderately wide Wolf-Rayet spectroscopic binary HD 190918

    Science.gov (United States)

    Underhill, Anne B.; Hill, Grant M.

    1994-09-01

    Radial-velocity observations of the Wolf-Rayet spectroscopic binary HD 190918 obtained from 25 spectrograms covering the yellow-green range are presented. In general three absorption lines were measured to determine the line-of-sight motion of the O star and one unblended emission line, He II lambda 5411.52, for the Wolf-Rayet star. A sharp C III lambda 5696 emission line, as seen in most Of type spectra, was detected on each spectrogram and measured. This line follows the predicted radial-velocity curve of the O star fairly well when the radial velocities are shifted by an appropriate amount. New orbital elements have been found for the O star, for the Wolf-Rayet star, and for the C III emission line. The estimated systemic velocity is -20.9 +/- 0.7 km/s for the O star, +70.1 +/- 4.6 km/s for the Wolf-Rayet star, and -34.2 +/- 1.5 km/s for the sharp C III emission line. The systemic velocity of the O star is reasonable considering the expected line-of-sight component of motion due to the peculiar motion of Population I stars, Galactic rotation, and reflex solar motion. We adopt the O-star systemic velocity as a fiducial radial velocity for the binary HD 190918. This shows that the He II lambda 5411 line of the WN4.5 star is displaced longward by 91.1 km/s, while the sharp C III line appears to be formed in a body of gas moving toward the observer by an additional 13.3 km/s. We discuss the implications of each possible solution including the swath traversed by the O star in the outer part of the line emitting region of the Wolf-Rayet star and the possible generation of X-rays. We conclude that our observations of the sharp C III lambda 5696 emission line confirm the hydrodynamic models of Stevens, Blondin, and Pollock which show that extensive, chaotic tongues of cooling plasma are formed perpendicular to the line joining the stars in the case of colliding winds in massive binary systems. We describe observational tests which may be used to confirm what type of

  9. 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.

  10. Ordered mesoporous ferrosilicate materials with highly dispersed iron oxide nanoparticles and investigation of their unique magnetic properties.

    Science.gov (United States)

    Srinivasu, Pavuluri; Suresh, Koppoju; Datt, Gopal; Abhayankar, Ashutosh C; Rao, Pothuraju Nageswara; Lakshmi Kantam, Mannepalli; Bhargava, Suresh K; Tang, Jing; Yamauchi, Yusuke

    2014-11-07

    Ordered mesoporous ferrosilicate materials with highly dispersed iron oxide nanoparticles are directly synthesized through a hydrothermal approach under acidic conditions. The obtained samples possess a high surface area (up to 1236 m(2) g(-1)) and a large pore volume (up to 1.1 cm(3) g(-1)). By changing the amount of iron content, the magnetic properties can be tuned.

  11. Facilely prepared polypyrrole-reduced graphite oxide core-shell microspheres with high dispersibility for electrochemical detection of dopamine.

    Science.gov (United States)

    Qian, Tao; Wu, Shishan; Shen, Jian

    2013-05-21

    Polypyrrole-reduced graphite oxide core-shell microspheres with high dispersibility were facilely fabricated and were demonstrated to be excellently sensitive for electrochemical detection of nanomolar concentrations of dopamine in the presence of a large excess of uric acid and ascorbic acid.

  12. Highly dispersive α″-Fe{sub 16}N{sub 2} particle synthesis using hydroxyapatite coating

    Energy Technology Data Exchange (ETDEWEB)

    Nagai, Daisuke; Kinemuchi, Yoshiaki, E-mail: y.kinemuchi@aist.go.jp; Suzuki, Kazuyuki; Towata, Atsuya; Yasuoka, Masaki

    2015-05-15

    Alpha″-Fe{sub 16}N{sub 2} nanoparticles (NPs) with high magnetic crystalline anisotropy are useful for practical applications such as recording media. However, due to their strongly aggregated and/or sintered form, which occurs during synthesis, the utilization of the NPs has been limited thus far. Here, we report a method for synthesizing highly dispersive α″-Fe{sub 16}N{sub 2} NPs using hydroxyapatite (HAp). The chemically and thermally stable structure of the HAp coating results in the isolation of individual NPs, such that sintering is prevented during synthesis. Additionally, the acicular shape of the HAp crystal did not hinder gas diffusion during the gas reaction. Finally, HAp can be removed by a chelating agent without deteriorating the magnetic properties, resulting in highly dispersive α″-Fe{sub 16}N{sub 2} NPs. - Graphical abstract: Synthesis process of highly dispersive α″-Fe{sub 16}N{sub 2} particles using hydroxyapatite coating and SEM images of nanoparticles. - Highlights: • Highly dispersed α″-Fe{sub 16}N{sub 2} NPs were synthesized using hydroxyapatite (HAp). • HAp coating was stable chemically and thermally during gas reaction of α″-Fe{sub 16}N{sub 2} synthesis. • The magnetic property of the resultant Fe{sub 16}N{sub 2} NPs are M{sub s} of 170 emu/g and H{sub C} of 2450 Oe.

  13. Molecular spectroscopic and thermodynamic studies on the interaction of anti-platelet drug ticlopidine with calf thymus DNA

    Science.gov (United States)

    Afrin, Shumaila; Rahman, Yusra; Sarwar, Tarique; Husain, Mohammed Amir; Ali, Abad; Shamsuzzaman; Tabish, Mohammad

    2017-11-01

    Ticlopidine is an anti-platelet drug which belongs to the thienopyridine structural family and exerts its effect by functioning as an ADP receptor inhibitor. Ticlopidine inhibits the expression of TarO gene in S. aureus and may provide protection against MRSA. Groove binding agents are known to disrupt the transcription factor DNA complex and consequently inhibit gene expression. Understanding the mechanism of interaction of ticlopidine with DNA can prove useful in the development of a rational drug designing system. At present, there is no such study on the interaction of anti-platelet drugs with nucleic acids. A series of biophysical experiments were performed to ascertain the binding mode between ticlopidine and calf thymus DNA. UV-visible and fluorescence spectroscopic experiments confirmed the formation of a complex between ticlopidine and calf thymus DNA. Moreover, the values of binding constant were found to be in the range of 103 M- 1, which is indicative of groove binding between ticlopidine and calf thymus DNA. These results were further confirmed by studying the effect of denaturation on double stranded DNA, iodide quenching, viscometric studies, thermal melting profile as well as CD spectral analysis. The thermodynamic profile of the interaction was also determined using isothermal titration calorimetric studies. The reaction was found to be endothermic and the parameters obtained were found to be consistent with those of known groove binders. In silico molecular docking studies further corroborated well with the experimental results.

  14. Effect of highly dispersed yttria addition on thermal stability of hydroxyapatite

    Energy Technology Data Exchange (ETDEWEB)

    Parente, P., E-mail: pparente@icv.csic.es [Instituto de Ceramica y Vidrio, CSIC, C/Kelsen 5, Madrid 28049 (Spain); Savoini, B. [Departamento de Fisica, Universidad Carlos III de Madrid, Avda. Universidad 30, Leganes 28911 (Spain); Ferrari, B. [Instituto de Ceramica y Vidrio, CSIC, C/Kelsen 5, Madrid 28049 (Spain); Monge, M.A.; Pareja, R. [Departamento de Fisica, Universidad Carlos III de Madrid, Avda. Universidad 30, Leganes 28911 (Spain); Sanchez-Herencia, A.J. [Instituto de Ceramica y Vidrio, CSIC, C/Kelsen 5, Madrid 28049 (Spain)

    2013-03-01

    The capability of the colloidal method to produce yttria (Y{sub 2}O{sub 3}) dispersed hydroxyapatite (HA) has been investigated as an alternative method to the conventional method of mechanical mixing and sintering for developing HA-based materials that could exhibit controllable and enhanced functional properties. A water based colloidal route to produce HA materials with highly dispersed Y{sub 2}O{sub 3} has been applied, and the effect of 10 wt.% Y{sub 2}O{sub 3} addition to HA investigated by thermal analysis, X-ray diffraction and Fourier transform infrared spectroscopy. These measurements evidence a remarkable effect of this Y{sub 2}O{sub 3} addition on decomposition mechanisms of synthetic HA. Results show that incorporation of Y{sub 2}O{sub 3} as dispersed second phase is beneficial because it hinders the decomposition mechanisms of HA into calcium phosphates. This retardation will allow the control of the sintering conditions for developing HA implants with improved properties. Besides, substitution of Ca{sup 2+} with Y{sup 3+} ions appears to promote the formation of OH{sup -} vacancies, which could improve the conductive properties of HA favorable to osseointegration. - Highlights: Black-Right-Pointing-Pointer We reveal the influence of Y{sub 2}O{sub 3} on thermal stability of hydroxyapatite. Black-Right-Pointing-Pointer Incorporation of Y{sub 2}O{sub 3} delays decomposition of hydroxyapatite to calcium phosphates. Black-Right-Pointing-Pointer Addition of Y{sub 2}O{sub 3} enables sintering conditions more favorable to the densification.

  15. Spectroscopic and microcalorimetric studies on the molecular binding of food colorant acid red 27 with deoxyribonucleic acid.

    Science.gov (United States)

    Basu, Anirban; Kumar, Gopinatha Suresh

    2016-08-01

    Interaction of the food colorant acid red 27 with double stranded DNA was investigated using spectroscopic and calorimetric methods. Absorbance and fluorescence studies suggested an intimate binding interaction between the dye and DNA. The quantum efficiency value testified an effective energy transfer from the DNA base pairs to the dye molecules. Minor groove displacement assay with Hoechst 33258 revealed that the binding occurs in the minor groove of DNA. Circular dichroism studies revealed that acid red 27 induces moderate conformational perturbations in DNA. Results of calorimetric studies suggested that the complexation process was driven largely by positive entropic contribution with a smaller favorable enthalpy contribution. The equilibrium constant of the binding was calculated to be (3.04 ± 0.09) × 10(4)  M(-1) at 298.15 K. Negative heat capacity value along with the enthalpy-entropy compensation phenomenon established the involvement of dominant hydrophobic forces in the binding process. Differential scanning calorimetry studies presented evidence for an increased thermal stability of DNA on binding of acid red 27. Copyright © 2016 John Wiley & Sons, Ltd. Copyright © 2016 John Wiley & Sons, Ltd.

  16. Structural and spectroscopic characterization of DMF complexes with nitrogen, carbon dioxide, ammonia and water. Infrared matrix isolation and theoretical studies

    Science.gov (United States)

    Sałdyka, Magdalena; Mielke, Zofia; Haupa, Karolina

    2018-02-01

    An infrared spectroscopic and MP2/6-311++G(2d,2p) study of the complexes between N,N-dimethylformamide (DMF) and nitrogen, carbon dioxide, water, ammonia trapped in solid argon matrices is reported. The 1:1 molecular complexes have been identified in the DMF/B/Ar matrices (B = N2, CO, H2O, NH3); their structures were determined by comparison of the spectra with the results of calculations. The analysis of the experimental and theoretical data indicate that the DMF-N2, CO complexes present in the matrices are stabilized by (C=)O⋯N and (C=)O⋯C van der Waals interactions. In turn, in the DMF-H2O, NH3 complexes the (C=)O⋯H(OH) and (C=)O⋯H(NH2) hydrogen bonding is present in which the carbonyl group of DMF acts as a proton acceptor. In all systems studied the C-H⋯X (X = N, C, O) bonding is a second intermolecular force stabilizing the planar complexes. Some spectral features indicate that for DMF-H2O, DMF-NH3 systems the nonplanar structures with the C=O⋯H interaction are also present. The study demonstrated the strong sensitivity of the CH stretching wavenumber to an involvement of the C-H and/or C=O groups of DMF in an intermolecular interaction.

  17. Spectroscopic and structural studies on lactose species in aqueous solution combining the HATR and Raman spectra with SCRF calculations.

    Science.gov (United States)

    Márquez, María Jimena; Brizuela, Alicia Beatriz; Davies, Lilian; Brandán, Silvia Antonia

    2015-04-30

    In this work, the α and β isomers, the α-lactose monohydrate and dihydrate and the dimeric species of lactose were studied from the spectroscopic point of view in gas and aqueous solution phases combining the infrared, Horizontal Attenuated Total Reflectance (HATR) and Raman spectra with the density functional theory (DFT) calculations. Aqueous saturated solutions of α-lactose monohydrate and solutions at different molar concentrations of α-lactose monohydrate in water were completely characterized by infrared, HATR and Raman spectroscopies. For all the species in solution, the solvent effects were studied using the solvation polarizable continuum (PCM) and solvation (SM) models and, then, their corresponding solvation energies were predicted. The vibrational spectra of those species in aqueous solution were completely assigned by employing the Scaled Quantum Mechanics Force Field (SQMFF) methodology and the self-consistent reaction field (SCRF) calculations. The stabilities of all those species were studied by using the natural bond orbital (NBO), and atoms in molecules (AIM) calculations. Copyright © 2015 Elsevier Ltd. All rights reserved.

  18. Collagen-collagen interactions mediated by plant-derived proanthocyanidins: A spectroscopic and atomic force microscopy study.

    Science.gov (United States)

    Vidal, Cristina M P; Zhu, Weiying; Manohar, Suresh; Aydin, Berdan; Keiderling, Timothy A; Messersmith, Phillip B; Bedran-Russo, Ana K

    2016-09-01

    Collagen cross-linkings are determinant of biological tissue stability and function. Plant-derived proanthocyanidins (PACs) mimic different hierarchical levels of collagen cross-links by non-enzymatic interactions resulting in the enhancement to the biomechanics and biostability of collagen-rich tissues such as dentin. This study investigated the interaction of PACs from Vitis vinifera grape seed extract with type I collagen in solubilized form and in the demineralized dentin matrix (DDM) by fluorescence spectral analysis; collagen-collagen binding forces in presence of cross-linking solutions by atomic force microscopy (AFM); and spectroscopic analysis of the DDM using attenuated total reflectance Fourier transform-infrared spectroscopy (ATR-FTIR). Glutaraldehyde (GA) and carbodiimide hydrochloride (EDC) with known cross-linking mechanisms were selected for comparative analyses. Changes in fluorescence upon interaction of solubilized type I collagen with PACs, EDC and GA reflected pronounced modifications in collagen conformation. PACs also promoted stronger collagen-collagen fibrils interaction than EDC and GA. A new feature was observed using ATR-FTIR spectroscopic analysis in PACs-treated collagen and DDM. The findings suggest covalent interactions between collagen and PACs. The mechanisms of interaction between PACs-collagen hold attractive and promising tissue-tailored biomedical applications and the binding forces that potentially drive such interaction were characterized. Connective tissues such as skin, bone and dentin are mainly composed of type I collagen, which is cross-linked to promote tissue stability, strength and function. Novel therapies using substances that mimic cross-links have been proposed to promote repair of collagen-based-tissues. In dentistry, naturally occurring proanthocyanidins (PACs) have the potential to enhance dentin mechanical properties and reduce its enzymatic degradation, but their mechanisms of cross-linking are unclear. The

  19. Prostate cancer: sextant localization at MR imaging and MR spectroscopic imaging before prostatectomy--results of ACRIN prospective multi-institutional clinicopathologic study.

    Science.gov (United States)

    Weinreb, Jeffrey C; Blume, Jeffrey D; Coakley, Fergus V; Wheeler, Thomas M; Cormack, Jean B; Sotto, Christopher K; Cho, Haesun; Kawashima, Akira; Tempany-Afdhal, Clare M; Macura, Katarzyna J; Rosen, Mark; Gerst, Scott R; Kurhanewicz, John

    2009-04-01

    To determine the incremental benefit of combined endorectal magnetic resonance (MR) imaging and MR spectroscopic imaging, as compared with endorectal MR imaging alone, for sextant localization of peripheral zone (PZ) prostate cancer. This prospective multicenter study, conducted by the American College of Radiology Imaging Network (ACRIN) from February 2004 to June 2005, was institutional review board approved and HIPAA compliant. Research associates were required to follow consent guidelines approved by the Office for Human Research Protection and established by the institutional review boards. One hundred thirty-four patients with biopsy-proved prostate adenocarcinoma and scheduled to undergo radical prostatectomy were recruited at seven institutions. T1-weighted, T2-weighted, and spectroscopic MR sequences were performed at 1.5 T by using a pelvic phased-array coil in combination with an endorectal coil. Eight readers independently rated the likelihood of the presence of PZ cancer in each sextant by using a five-point scale-first on MR images alone and later on combined MR-MR spectroscopic images. Areas under the receiver operating characteristic curve (AUCs) were calculated with sextant as the unit of analysis. The presence or absence of cancer at centralized histopathologic evaluation of prostate specimens was the reference standard. Reader-specific receiver operating characteristic curves for values obtained with MR imaging alone and with combined MR imaging-MR spectroscopic imaging were developed. The AUCs were estimated by using Mann-Whitney statistics and appropriate 95% confidence intervals. Complete data were available for 110 patients (mean age, 58 years; range, 45-72 years). MR imaging alone and combined MR imaging-MR spectroscopic imaging had similar accuracy in PZ cancer localization (AUC, 0.60 vs 0.58, respectively; P > .05). AUCs for individual readers were 0.57-0.63 for MR imaging alone and 0.54-0.61 for combined MR imaging-MR spectroscopic

  20. Prostate Cancer: Sextant Localization at MR Imaging and MR Spectroscopic Imaging before Prostatectomy—Results of ACRIN Prospective Multi-institutional Clinicopathologic Study

    Science.gov (United States)

    Weinreb, Jeffrey C.; Blume, Jeffrey D.; Coakley, Fergus V.; Wheeler, Thomas M.; Cormack, Jean B.; Sotto, Christopher K.; Cho, Haesun; Kawashima, Akira; Tempany-Afdhal, Clare M.; Macura, Katarzyna J.; Rosen, Mark; Gerst, Scott R.; Kurhanewicz, John

    2009-01-01

    Purpose: To determine the incremental benefit of combined endorectal magnetic resonance (MR) imaging and MR spectroscopic imaging, as compared with endorectal MR imaging alone, for sextant localization of peripheral zone (PZ) prostate cancer. Materials and Methods: This prospective multicenter study, conducted by the American College of Radiology Imaging Network (ACRIN) from February 2004 to June 2005, was institutional review board approved and HIPAA compliant. Research associates were required to follow consent guidelines approved by the Office for Human Research Protection and established by the institutional review boards. One hundred thirty-four patients with biopsy-proved prostate adenocarcinoma and scheduled to undergo radical prostatectomy were recruited at seven institutions. T1-weighted, T2-weighted, and spectroscopic MR sequences were performed at 1.5 T by using a pelvic phased-array coil in combination with an endorectal coil. Eight readers independently rated the likelihood of the presence of PZ cancer in each sextant by using a five-point scale—first on MR images alone and later on combined MR–MR spectroscopic images. Areas under the receiver operating characteristic curve (AUCs) were calculated with sextant as the unit of analysis. The presence or absence of cancer at centralized histopathologic evaluation of prostate specimens was the reference standard. Reader-specific receiver operating characteristic curves for values obtained with MR imaging alone and with combined MR imaging–MR spectroscopic imaging were developed. The AUCs were estimated by using Mann-Whitney statistics and appropriate 95% confidence intervals. Results: Complete data were available for 110 patients (mean age, 58 years; range, 45–72 years). MR imaging alone and combined MR imaging–MR spectroscopic imaging had similar accuracy in PZ cancer localization (AUC, 0.60 vs 0.58, respectively; P > .05). AUCs for individual readers were 0.57–0.63 for MR imaging alone and 0

  1. Jarosite occurrence in the Deccan Volcanic Province of Kachchh, western India: Spectroscopic studies on a Martian analog locality

    Science.gov (United States)

    Bhattacharya, Satadru; Mitra, Souvik; Gupta, Saibal; Jain, Nirmala; Chauhan, Prakash; Parthasarathy, G.; Ajai

    2016-03-01

    The sulfate mineral jarosite is considered a key indicator of hydrous, acidic, and oxidizing conditions on the surface of early Mars. Here we report an analog terrestrial locality hosting jarosite from Matanumadh, Kachchh, western India, using detailed spectroscopic studies on weathered basalts of the Deccan Volcanic Province and overlying tuffaceous shales and sandstones of the Matanumadh Formation. Hyperspectral data in the visible/near-infrared (350-2500 nm) to midinfrared (4000-400 cm-1) region of the electromagnetic spectrum and X-ray diffraction patterns have been acquired on samples collected from the field to detect and characterize the hydrous sulfate and phyllosilicate phases present at the studied site. Hydrous sulfates occur in association with Al-rich phyllosilicates (kaolinite) that overlie a zone of Fe/Mg smectites in altered basalts. Jarosite is found within both saprolitic clay horizons altered from the basalt and within variegated sandstone and shale/clay units overlying the saprolite; it mostly occurs as secondary veins with or without gypsum. Jarosite is also seen as coatings on kaolinite clasts of varying shapes and sizes within the tuffaceous variegated sandstone unit. We argue that the overall geological setting of the Matanumadh area, with this unusual mineral assemblage developing within altered basalts and in the overlying sedimentary sequence, mimics the geological environment of many of the identified jarosite localities on Mars and can be considered as a Martian analog from this perspective.

  2. AlN:Cr thin films synthesized by pulsed laser deposition: Studies by X-ray diffraction and spectroscopic ellipsometry

    Energy Technology Data Exchange (ETDEWEB)

    Szekeres, A.; Bakalova, S. [Institute of Solid State Physics, Bulgarian Academy of Sciences, Tzarigradsko Chaussee 72, Sofia 1784 (Bulgaria); Grigorescu, S. [National Institute for Lasers, Plasma, and Radiation Physics, PO Box MG-54, RO-77125 Bucharest, Magurele (Romania); Cziraki, A. [Eotvos Lorand University, Faculty of Solid State Physics, 1 Pazmany Peter setany, 1117 Budapest (Hungary); Socol, G.; Ristoscu, C. [National Institute for Lasers, Plasma, and Radiation Physics, PO Box MG-54, RO-77125 Bucharest, Magurele (Romania); Mihailescu, I.N. [National Institute for Lasers, Plasma, and Radiation Physics, PO Box MG-54, RO-77125 Bucharest, Magurele (Romania)], E-mail: ion.mihailescu@inflpr.ro

    2009-03-01

    The structure and optical properties of AlN thin films doped with Cr atoms were studied by X-ray diffractometry, Fourier transform infrared spectroscopy and spectroscopic ellipsometry analyses. The films were synthesized by pulsed laser deposition from an AlN:Cr (10% Cr) target onto Si(1 0 0) wafers in vacuum at residual pressure of 10{sup -3} Pa or in nitrogen at a dynamic pressure of 0.1 Pa. The study of the XRD patterns revealed that both phases co-existed in the synthesized films and that the amorphous one was prevalent. Two different amorphous matrices, i.e. two types of chemical bond arrangements, were found in films deposited at 0.1 Pa N{sub 2}. By difference, deposition in vacuum resulted in the coexistence of hexagonal and cubic crystallites embedded into an amorphous matrix. The introduction of Cr atoms into the AlN lattice causes a broadening of the IR spectrum along with the shift toward higher wavenumbers of the characteristic Al-N bands at 2351 cm{sup -1} and 665 cm{sup -1}, respectively. This was related to the generation of a compressive stress inside films. In comparison to the optical constants of pure AlN films, the synthesized AlN:Cr films exhibited a smaller refractive index and showed a weak absorption throughout the 300-800 nm spectral region, characteristic to amorphous AlN structure.

  3. Phytochemical, spectroscopic and density functional theory study of Diospyrin, and non-bonding interactions of Diospyrin with atmospheric gases

    Science.gov (United States)

    Fazl-i-Sattar; Ullah, Zakir; Ata-ur-Rahman; Rauf, Abdur; Tariq, Muhammad; Tahir, Asif Ali; Ayub, Khurshid; Ullah, Habib

    2015-04-01

    Density functional theory (DFT) and phytochemical study of a natural product, Diospyrin (DO) have been carried out. A suitable level of theory was developed, based on correlating the experimental and theoretical data. Hybrid DFT method at B3LYP/6-31G (d,p) level of theory is employed for obtaining the electronic, spectroscopic, inter-molecular interaction and thermodynamic properties of DO. The exact structure of DO is confirmed from the nice validation of the theory and experiment. Non-covalent interactions of DO with different atmospheric gases such as NH3, CO2, CO, and H2O were studied to find out its electroactive nature. The experimental and predicted geometrical parameters, IR and UV-vis spectra (B3LYP/6-31+G (d,p) level of theory) show excellent correlation. Inter-molecular non-bonding interaction of DO with atmospheric gases is investigated through geometrical parameters, electronic properties, charge analysis, and thermodynamic parameters. Electronic properties include, ionization potential (I.P.), electron affinities (E.A.), electrostatic potential (ESP), density of states (DOS), HOMO, LUMO, and band gap. All these characterizations have corroborated each other and confirmed the presence of non-covalent nature in DO with the mentioned gases.

  4. Modification of benzoxazole derivative by bromine-spectroscopic, antibacterial and reactivity study using experimental and theoretical procedures

    Science.gov (United States)

    Aswathy, V. V.; Alper-Hayta, Sabiha; Yalcin, Gözde; Mary, Y. Sheena; Panicker, C. Yohannan; Jojo, P. J.; Kaynak-Onurdag, Fatma; Armaković, Stevan; Armaković, Sanja J.; Yildiz, Ilkay; Van Alsenoy, C.

    2017-08-01

    N-[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]-2-phenylacetamide (NBBPA) was synthesized in this study as an original compound in order to evaluate its antibacterial activity against representative Gram-negative and Gram-positive bacteria, with their drug-resistant clinical isolate. Microbiological results showed that this compound had moderate antibacterial activity. Study also encompassed detailed FT-IR, FT-Raman and NMR experimental and theoretical spectroscopic characterization and assignation of the ring breathing modes of the mono-, ortho- and tri-substituted phenyl rings is in agreement with the literature data. DFT calculations were also used to identify specific reactivity properties of NBBPA molecule based on the molecular orbital, charge distribution and electron density analysis, which indicated the reactive importance of carbonyl and NH2 groups, together with bromine atom. DFT calculations were also used for investigation of sensitivity of the NBBPA molecules towards the autoxidation mechanism, while molecular dynamics (MD) simulations were used to investigate the influence of water. The molecular docking results suggest that the compound might exhibit inhibitory activity against GyrB complex.

  5. Silicon nanocrystals with high boron and phosphorus concentration hydrophilic shell—Raman scattering and X-ray photoelectron spectroscopic studies

    Energy Technology Data Exchange (ETDEWEB)

    Fujii, Minoru, E-mail: fujii@eedept.kobe-u.ac.jp; Sugimoto, Hiroshi; Hasegawa, Masataka; Imakita, Kenji [Department of Electrical and Electronic Engineering, Graduate School of Engineering, Kobe University, Rokkodai, Nada, Kobe 657-8501 (Japan)

    2014-02-28

    Boron (B) and phosphorus (P) codoped silicon (Si) nanocrystals, which exhibit very wide range tunable luminescence due to the donor to acceptor transitions and can be dispersed in polar liquids without organic ligands, are studied by Raman scattering and X-ray photoelectron spectroscopies. Codoped Si nanocrystals exhibit a Raman spectrum significantly different from those of intrinsic ones. First, the Raman peak energy is almost insensitive to the size and is very close to that of bulk Si crystal in the diameter range of 2.7 to 14 nm. Second, the peak is much broader than that of intrinsic ones. Furthermore, an additional broad peak, the intensity of which is about 20% of the main peak, appears around 650 cm{sup −1}. The peak can be assigned to local vibrational modes of substitutional B and B-P pairs, B clusters, B-interstitial clusters, etc. in Si crystal. The Raman and X-ray photoelectron spectroscopic studies suggest that a crystalline shell heavily doped with these species is formed at the surface of a codoped Si nanocrystal and it induces the specific properties, i.e., hydrophilicity, high-stability in water, high resistance to hydrofluoric acid, etc.

  6. Comparative study of microscopic, spectroscopic and magneto-optic response of ferrofluids subjected to γ-radiation

    Science.gov (United States)

    Devi, M.; Mohanta, D.; Saha, A.

    2015-02-01

    Present work reports a comparative study of spectroscopic and magneto-optic properties of Fe3O4 based ferrofluids prepared with two different carrier fluid namely milli-Q-water and kerosene. The ferrofluids are labelled as FFW and FFK respectively. Both ferrofluids are subjected to γ-irradiation of dose: 2,635 Gy. Transmission electron microscopy and dynamic light scattering studies reveal that γ-photon interaction could lead to substantial growth of the dispersed nanoparticles of ferrofluids. In case of FFW, particle sizes are 9 nm (pristine) and 48 nm (irradiated) whereas, in FFK unirradiated particles of size 9 nm show growth to 18 nm after the irradiation. The role of different physical parameters (viz. viscosity, density) of carrier fluid on the growth process is considered in this regard. Viscosity of the carrier fluid is found noteworthy in the measurement of Faraday rotation response of the ferrofluids. In addition to low viscosity of water, irradiation induced particle growth as well as improved size distribution with larger particles leads to a comparatively larger enhancement of Faraday rotation of FFW than that of FFK. Consequently, as a result of γ-irradiation, Verdet constant is modified by 70 % in the former case and by 60 % in the latter case.

  7. Sequential metalation of benzene: electronic, bonding, magnetotropic and spectroscopic properties of coinage metalated benzenes studied by DFT.

    Science.gov (United States)

    Tsipis, Athanassios C; Gkarbounis, Dimitrios N

    2015-06-01

    A series of coinage metalated benzenes formulated as C6H6-nMn (M = Cu, Ag, Au, n = 1-5) were investigated by means of density functional theory (DFT) calculations. The structural, energetic, magnetotropic and spectroscopic properties of the coinage metalated benzenes were analyzed thoroughly and compared to the respective properties of the archetype aromatic benzene molecule. In contrast to the latter, the C6H6-nMn (M = Cu, Ag, Au, n = 1-5) molecules are predicted to be aromatic even in their excited triplet state. Excellent linear correlations between (I) the zz component of the nucleus independent chemical shift [NICSzz(1)] values and the total negative natural charge acquired by the carbocyclic ring, and (ii) the NICSzz(1) vs wavelength (λ) of the HOMO → LUMO transitions in the absorption spectra of the coinage metalated benzenes were established. The emission spectra of the coinage metalated benzenes were characterized by high [Formula: see text] values, particularly for the di-substituted - and p-isomers, with the highest [Formula: see text] value of 67 kcal mol(-1) calculated for the m-M6H4Au2 species. The bonding pattern of the coinage metalated benzenes was analyzed thoroughly by means of a multitude of electronic structure calculation methods [natural bond orbital (NBO), atoms-in-molecules (AIM), electron localization function (ELF), reduced density gradient (RDG) and Sign(λ 2(r))ρ(r) functions]. Our findings indicate whole classes of new coinage metalated benzenes (mono-, di-, tri-, four- and five-substituted) opening a new chemistry for the coinage metalated benzenes, indicating that their chemistry will be worthwhile studying both experimentally and theoretically in the future. Graphical Abstract The complete series of coinage metalated benzenes were investigated by density functional theory methods. The structural, energetic, bonding, magnetotropic and spectroscopic properties of the coinage metalated benzenes were analyzed

  8. Spectroscopic Ellipsometry Studies of Ag and ZnO Thin Films and Their Interfaces for Thin Film Photovoltaics

    Science.gov (United States)

    Sainju, Deepak

    Many modern optical and electronic devices, including photovoltaic devices, consist of multilayered thin film structures. Spectroscopic ellipsometry (SE) is a critically important characterization technique for such multilayers. SE can be applied to measure key parameters related to the structural, optical, and electrical properties of the components of multilayers with high accuracy and precision. One of the key advantages of this non-destructive technique is its capability of monitoring the growth dynamics of thin films in-situ and in real time with monolayer level precision. In this dissertation, the techniques of SE have been applied to study the component layer materials and structures used as back-reflectors and as the transparent contact layers in thin film photovoltaic technologies, including hydrogenated silicon (Si:H), copper indium-gallium diselenide (CIGS), and cadmium telluride (CdTe). The component layer materials, including silver and both intrinsic and doped zinc oxide, are fabricated on crystalline silicon and glass substrates using magnetron sputtering techniques. These thin films are measured in-situ and in real time as well as ex-situ by spectroscopic ellipsometry in order to extract parameters related to the structural properties, such as bulk layer thickness and surface roughness layer thickness and their time evolution, the latter information specific to real time measurements. The index of refraction and extinction coefficient or complex dielectric function of a single unknown layer can also be obtained from the measurement versus photon energy. Applying analytical expressions for these optical properties versus photon energy, parameters that describe electronic transport, such as electrical resistivity and electron scattering time, can be extracted. The SE technique is also performed as the sample is heated in order to derive the effects of annealing on the optical properties and derived electrical transport parameters, as well as the

  9. Hydrogen adsorption on the faujasite-type zeolite Mg-X: An IR spectroscopic and thermodynamic study

    Energy Technology Data Exchange (ETDEWEB)

    Turnes Palomino, G., E-mail: g.turnes@uib.es [Departamento de Quimica, Universidad de las Islas Baleares, Palma de Mallorca (Spain); Otero Arean, C.; Llop Carayol, M.R. [Departamento de Quimica, Universidad de las Islas Baleares, Palma de Mallorca (Spain)

    2010-06-15

    Hydrogen adsorption (physisorption) on the faujasite-type zeolite Mg-X was studied by means of variable-temperature (80-140 K) FT-IR spectroscopy. Perturbation of the adsorbed H{sub 2} molecules by the cationic adsorbing centres of the zeolite renders the H-H stretching mode IR active, at 4065 cm{sup -1}. Simultaneous measurement of IR absorbance and hydrogen equilibrium pressure, for a series of spectra recorded at the increasing temperature, allowed standard adsorption enthalpy and entropy to be determined. They resulted to be {Delta}H{sup 0} = -13 kJ mol{sup -1} and {Delta}S{sup 0} = -114 J mol{sup -1} K{sup -1}, respectively. Both, spectroscopic and thermodynamic results are discussed in the broader context of corresponding data for hydrogen adsorption on other alkali and alkaline-earth cation exchanged zeolites, showing that, while an approximate correlation exists between {Delta}H{sup 0} and H-H stretching frequency, deviations can be expected for the case of zeolites containing small metal cations.

  10. Spectroscopic, quantum mechanical and molecular docking studies of a new benzoxazole compound with an oxidoreductase enzyme and DNA

    Science.gov (United States)

    Zeyrek, Celal Tuğrul; Boyacioglu, Bahadir; Temiz-Arpaci, Özlem; Ünver, Hüseyin; Elmali, Ayhan

    2017-05-01

    The spectroscopic, theoretical molecular structure, full vibrational band assignments, MEP, NBO, frontier molecular orbitals, and NLO effects, and molecular docking studies of 5-ethylsulphonyl-2-(p-ethylphenyl)-benzoxazole, C17H17SO3N, (L) have been presented in this work. The quantum mechanical calculations have been performed by using the Hartree-Fock (HF)/6-311++G(d,p) and density functional theory (DFT) with the B3LYP/6-311++G(d,p) levels. Calculated vibrational frequencies have been compared with the experimental FT-IR spectra. The natural bond orbital (NBO) analysis has been performed to determine the hyper conjugative interactions. Frontier molecular orbitals have been defined to predict the chemical parameters of the L. The first order hyperpolarizability of L was calculated to find its role in nonlinear optics. Molecular docking of L with the oxidoreductase enzyme nicotinamide adenine dinucleotide phosphate (NADPH) exhibited the good binding affinity with energy of -8.8 kcal/mol. The molecular docking was also done to identify the interaction of L with the DNA.

  11. Theoretical modeling of the spectroscopic absorption properties of luciferin and oxyluciferin: A critical comparison with recent experimental studies

    Energy Technology Data Exchange (ETDEWEB)

    Anselmi, Massimiliano, E-mail: m.anselmi@caspur.it [Department of Chemistry, University of Rome ' La Sapienza' , P.le Aldo Moro 5, 00185 Rome (Italy); Marocchi, Simone [Department of Chemistry, University of Rome ' La Sapienza' , P.le Aldo Moro 5, 00185 Rome (Italy); Aschi, Massimiliano [Department of Chemistry, Chemical Engineering and Materials, University of L' Aquila, Via Vetoio (Coppito 1), 67100 Coppito, L' Aquila (Italy); Amadei, Andrea [Department of Chemistry, University of Rome ' Tor Vergata' , Via della Ricerca Scientifica 1, 00133 Rome (Italy)

    2012-01-02

    Highlights: Black-Right-Pointing-Pointer The calculated absorption spectra were compared with experimental data. Black-Right-Pointing-Pointer Shapes and absorption maxima were reproduced for luciferin and oxyluciferin spectra. Black-Right-Pointing-Pointer The effect of the solvent largely changes the electronic transition probabilities. Black-Right-Pointing-Pointer Higher excitations provide an important contribution to the main absorption peak. - Abstract: Firefly luciferin and its oxidated form, oxyluciferin, are two heterocyclic compounds involved in the enzymatic reaction, catalyzed by redox proteins called luciferases, which provides the bioluminescence in a wide group of arthropods. Whereas the electronic absorption spectra of D-luciferin in water at different pHs are known since 1960s, only recently reliable experimental electronic spectra of oxyluciferin have become available. In addition oxyluciferin is involved in a triple chemical equilibria (deprotonation of the two hydroxyl groups and keto-enol tautomerism of the 4-hydroxythiazole ring), that obligates to select during an experiment a predominant species, tuning pH or solvent polarity besides introducing chemical modifications. In this study we report the absorption spectra of luciferin and oxyluciferin in each principal chemical form, calculated by means of perturbed matrix method (PMM), which allowed us to successfully introduce the effect of the solvent on the spectroscopic absorption properties, and compare the result with available experimental data.

  12. Photoinduced excitation and charge transfer processes of organic dyes with siloxane anchoring groups: a combined spectroscopic and computational study.

    Science.gov (United States)

    Castellucci, Elena; Monini, Marco; Bessi, Matteo; Iagatti, Alessandro; Bussotti, Laura; Sinicropi, Adalgisa; Calamante, Massimo; Zani, Lorenzo; Basosi, Riccardo; Reginato, Gianna; Mordini, Alessandro; Foggi, Paolo; Di Donato, Mariangela

    2017-06-14

    Dye-sensitized solar cells (DSSCs) have attracted significant interest in the last few years as effective low-cost devices for solar energy conversion. We have analyzed the excited state dynamics of several organic dyes bearing both cyanoacrylic acid and siloxane anchoring groups. The spectroscopic properties of the dyes have been studied both in solution and when adsorbed on a TiO2 film using stationary and time-resolved techniques, probing the sub-picosecond to nanosecond time interval. The comparison between the spectra registered in solution and on the solid substrate evidences different pathways for energy and electron relaxation. The transient spectra of the TiO2-adsorbed dyes show the appearance of a long wavelength excited state absorption band, attributed to the cationic dye species, which is absent in the spectra measured in solution. Furthermore, the kinetic traces of the samples adsorbed on the TiO2 film show a long decay component not present in solution which constitutes indirect evidence of electron transfer between the dye and the semiconductor. The interpretation of the experimental results has been supported by theoretical DFT calculations of the excited state energies and by the analysis of molecular orbitals of the analyzed dye molecules.

  13. Spectroscopic and Gas Chromatographic Studies of Pigments and Binders in Gdańsk Paintings of the 17th Century

    Directory of Open Access Journals (Sweden)

    Justyna Olszewska-Świetlik

    2013-01-01

    Full Text Available This work presents spectroscopic (optical microscopy, OM; micro-Raman, Raman; and Fourier-transform adsorption infrared, FT-IR and gas chromatographic studies of two famous panel paintings from the Gdańsk artists of the 17th century Golden Age, “Servilius Appius” by Isaac van den Blocke and “Allegory of Wealth” probably by Anton Möller. Application of the aforementioned methods allowed us to identify pigments and binders used in the panel paintings. In particular, it was determined that the yellow pigment used by both artists is lead-tin yellow type I (2PbO·SnO2, the white pigment is lead (II carbonate hydroxide (2PbCO3·Pb(OH2, and the ground layer material consist of chalk (CaCO3. The analysis showed also that in the case of “Allegory of Wealth,” the red layer consists not only of cinnabar (HgS but also of lead-tin yellow type I.

  14. A spectroscopic study of the plasma produced by the interaction of a pulsed laser with a zirconium solid surface

    Energy Technology Data Exchange (ETDEWEB)

    Riascos, H.; Donoso, G.; Castell, R. [Universidad Simon Bolivar, Caracas (Venezuela). Dept. de Fisica

    1994-12-31

    The present work is a spectroscopic study of the plasma produced when a Nitrogen-laser pulse of 20 mJ energy and 8 ns duration is focused onto a Zirconium solid surface. The laser is capable of a power density of 10{sup 8} Watt/cm{sup 2}. The near UV plasma spectral emission is observed parallel to the target surface and perpendicular to the incident laser beam. The experiment was done for different pressures of the surrounding gas (10{sup -6} mbar. 10{sup -2} mbar. 1 bar). The electron density was obtained from the Stark broadening of several Zr II lines. The plasma temperature was calculated from the relative intensities of the spectral lines. The type of gas and its pressure are very important. A plasma with 10{sup 16} cm{sup -3} and 1 eV was obtained in vacuum and a plasma with 10{sup 18} cm{sup -3} and 0.5 eV at atmospheric pressure. The theoretical Stark broadening of the Zr II lines were calculated with the impact approximation for the electrons. The electron densities calculated from the linewidths of different spectral lines show good agreement. (author). 4 refs, 3 figs.

  15. Spectroscopic studies on the binding interaction of phenothiazinium dyes, azure A and azure B to double stranded RNA polynucleotides.

    Science.gov (United States)

    Khan, Asma Yasmeen; Suresh Kumar, Gopinatha

    2016-01-05

    This manuscript presents spectroscopic characterization of the interaction of two phenothiazinium dyes, azure A and azure B with double stranded (ds) ribonucleic acids, poly(A).poly(U), poly(C).poly(G) and poly(I).poly(C). Absorbance and fluorescence studies revealed that these dyes bind to the RNAs with binding affinities of the order 10(6)M(-1) to poly(A).poly(U), and 10(5)M(-1) to poly(C).poly(G) and poly(I).poly(C), respectively. Fluorescence quenching and viscosity data gave conclusive evidence for the intercalation of the dyes to these RNA duplexes. Circular dichroism results suggested that the conformation of the RNAs was perturbed on interaction and the dyes acquired strong induced optical activity on binding. Azure B bound to all the three RNAs stronger than azure A and the binding affinity varied as poly(A).poly(U)>poly(C).poly(G)>poly(I).poly(C) for both dyes. Copyright © 2015 Elsevier B.V. All rights reserved.

  16. Molecular modeling and multi-spectroscopic approaches to study the interaction between antibacterial drug and human immunoglobulin G.

    Science.gov (United States)

    Wang, Qin; Min, Suotian; Liu, Zhifeng; Zhang, Shengrui

    2016-05-01

    Mechanistic and conformational studies on the interaction of sulfamethoxazole (SMX) with human immunoglobulin G (HIgG) were performed by molecular modeling and multi-spectroscopic methods. The interaction mechanism was firstly predicted through molecular modeling that confirmed the interaction between SMX and HIgG. The binding parameters and thermodynamic parameters at different temperatures had been calculated according to the Stern-Volmer, Scatchard, Sips and Van 't Hoff equations, respectively. Experimental results showed that the fluorescence intensity of HIgG was quenched by the gradual addition of SMX. The binding constants of SMX with HIgG decreased with the increase of temperature, which meant that the quenching mechanism was a static quenching. Meanwhile, the results also confirmed that there was one independent class of binding site on HIgG for SMX during their interaction. The thermodynamic parameters of the reaction, namely standard enthalpy ΔH(0) and entropy ΔS(0), had been calculated to be -14.69 kJ·mol(-1) and 22.99 J·mol(-1) ·K(-1), respectively, which suggested that the electrostatic and hydrophobic interactions were the predominant intermolecular forces in stabilizing the SMX-HIgG complex. Furthermore, experimental results obtained from three-dimensional fluorescence spectroscopy, UV-vis absorption spectroscopy and circular dichroism (CD) spectroscopy confirmed that the conformational structure of HIgG was altered in the presence of SMX. Copyright © 2015 John Wiley & Sons, Ltd.

  17. Multi-spectroscopic and molecular modeling studies of bovine serum albumin interaction with sodium acetate food additive.

    Science.gov (United States)

    Mohammadzadeh-Aghdash, Hossein; Ezzati Nazhad Dolatabadi, Jafar; Dehghan, Parvin; Panahi-Azar, Vahid; Barzegar, Abolfazl

    2017-08-01

    Sodium acetate (SA) has been used as a highly effective protectant in food industry and the possible effect of this additive on the binding to albumin should be taken into consideration. Therefore, for the first time, the mechanism of SA interaction with bovine serum albumin (BSA) has been investigated by multi-spectroscopic and molecular modeling methods under physiological conditions. Stern-Volmer fluorescence quenching analysis showed an increase in the fluorescence intensity of BSA upon increasing the amounts of SA. The high affinity of SA to BSA was demonstrated by a binding constant value (1.09×103 at 310°K). The thermodynamic parameters indicated that hydrophobic binding plays a main role in the binding of SA to Albumin. Furthermore, the results of UV-vis spectra confirmed the interaction of this additive to BSA. In addition, molecular modeling study demonstrated that A binding sites of BSA play the main role in the interaction with acetate. Copyright © 2017 Elsevier Ltd. All rights reserved.

  18. SPECTROSCOPIC STUDY OF HUMIC SUBSTANCES EXTRACTED FROM WATER, SOIL AND SEDIMENT SAMPLES OF THE PATOS LAKE, MS, BRAZIL

    Directory of Open Access Journals (Sweden)

    Júlio César R Azevedo, Mariana Carolina Teixeira e Jorge Nozaki

    2006-06-01

    Full Text Available Humic substances (HSs were extracted from samples collected in 4 areas of sediment, water and soil from Patos´ lake - MS. The humic substances from the water were extracted according to Thurman and Malcolm methods (1981 and, those from sediment and soil were extracted as proposed by the International Society of Humic Substances (ISHS. The following spectroscopic techniques were performed in this study: ultraviolet and visible (UV-Vis and fluorescence emission. The effects of ambient factors as concentration and variations of pH in fluorescence emission of humic substances (fulvic and humic acids were evaluated. It was observed that the UV-Vis technique and the intensity of emitted fluorescence from humic substances extracted from water has shown linear correlation with the variation of fulvic acid (7.3 the 35.5 mg L-1 and of humic acid (4.8 the 23.9 mg L-1 concentrations, considering just dissolved organic carbon. However, for pH variation (acid, neutral and alkaline media significant variations were not observed in both, UV-Vis and fluorescence emission techniques.

  19. Structural, magnetic and spectroscopic study of a diluted magnetic oxide: Co doped CeO{sub 2-{delta}}

    Energy Technology Data Exchange (ETDEWEB)

    Vodungbo, B; Vidal, F; Zheng, Y; Marangolo, M; Demaille, D; Etgens, V H [Institut des NanoSciences de Paris, UMR 7588 CNRS, Universites Pierre et Marie Curie et Denis Diderot, Campus Boucicaut, 140 rue de Lourmel, 75015 Paris (France); Varalda, J; Oliveira, A J A de [Departamento de Fisica, Universidade Federal de Sao Carlos, 13565-905, S. Carlos SP (Brazil); Maccherozzi, F; Panaccione, G [TASC Laboratory INFM-CNR, in Area Science Park, S.S.14, Km 163.5, I-34012 Trieste (Italy)], E-mail: franck.vidal@insp.jussieu.fr

    2008-03-26

    A structural, spectroscopic and magnetic study of Co doped CeO{sub 2-{delta}} diluted magnetic oxide (DMO) thin films grown by pulsed laser deposition is presented. No secondary phase or metallic clusters could be detected. The samples are ferromagnetic at room temperature and epitaxial films display a large magnetic anisotropy with an out-of-plane easy axis. The evolution of the magnetization with temperature did not reveal any superparamagnetic signal related to nanosized clusters, reinforcing the conclusion that the ferromagnetism is intrinsic in this system. The magnetization at saturation has the same magnitude ({approx}1.4-1.5 {mu}{sub B}/Co) in epilayers and textured films and shows no clear dependence on the structural quality, contrary to other DMOs. It is also shown that ferromagnetism is not restricted to a particular region of the films, such as the interface. The ferromagnetic signal depends sensitively on the oxygen pressure during growth and post-growth annealing. The valence of Ce and Co was deduced from x-ray spectroscopies, revealing a predominant Co{sup 2+} state. The origin of ferromagnetism in Co doped CeO{sub 2-{delta}} is discussed in connection with possible charge-compensating defects and existing models describing indirect exchange in DMOs.

  20. Conformational analysis, inter-molecular interactions, electronic properties and vibrational spectroscopic studies on cis-4-hydroxy-d-proline

    Directory of Open Access Journals (Sweden)

    Ambrish Kumar Srivastava

    2016-12-01

    Full Text Available The present study deals with a non-native amino acid, cis-4-hydroxy-d-proline (CHDP using density functional theory at B3LYP/6-31+G(d,p level. The potential energy surface scan reveals the global minimum structure of CHDP along with two potential conformers. Highest occupied molecular orbital, lowest unoccupied molecular orbital, and molecular electrostatic potential surfaces are used to explain the chemical reactivity of title molecule. The atomic charge analysis has been carried out using Mulliken and natural population schemes. The equilibrium geometry of CHDP dimer has been obtained and inter-molecular interactions are explored using QTAIM and Natural bonding orbital analyses. Vibrational spectroscopic analysis has been performed on CHDP monomer and dimer at the same level of theory. Assignments to all vibrational modes up to 400 cm−1 have been offered along with their potential energy distribution to the maximum possible accuracy. The calculated frequencies are scaled by an equation, rather than by a constant factor and then compared with experimental FT-IR frequencies obtained by KBr disc and Nujol mull techniques. A number of electronic and thermodynamic parameters have also been evaluated for CHDP monomer and dimer.

  1. Novel synthetic approach, spectroscopic characterization and theoretical studies on global and local reactive properties of a bibenzimidazolyl derivative

    Science.gov (United States)

    Prasad, Kollur Shiva; Nayak, Nagaraj; Pillai, Renjith Raveendran; Armaković, Stevan; Armaković, Sanja J.

    2017-11-01

    Benzimidazole derivatives are of interest because they can exhibit multi-drug like properties and thus finds wide applications in biomedicine. Present work describes a novel route for the synthesis of a benzimidazole derivative, 1,7‧-Dimethyl-2‧-propyl-1H,3‧H-[2,5‧]bibenzoimidazolyl (R4) by using dibutyltin dilaurate (DBTDL) as catalyst. The catalyst, DBTDL is commercial and environmentally benign. The molecular structure of R4 was confirmed by FT-IR, 1H, 13C NMR, and mass spectrometry techniques. The detailed reactivity study of R4 encompasses spectroscopic characterization and computational investigations of global and local reactive properties based on the density functional theory (DFT) and time dependent density functional theory (TD-DFT) calculations, and molecular dynamics (MD) and molecular docking (MDoc) simulations. Global reactive properties of the title compound have been investigated by the analysis of frontier molecular orbitals. Local reactive properties have been investigated by the analysis of quantum-molecular descriptors such as molecular electrostatic potential (MEP), average local ionization energy (ALIE) surfaces, and Fukui functions. Bond dissociation energies (BDE) have been calculated in order to determine molecule sites that could be sensitive towards the autoxidation mechanism, while the radial distribution functions have been calculated in order to determine atoms with the significant interactions with water molecules.

  2. Spectroscopic study of interactions of lead (II) ions with dissolved organic matter: Evidence of preferential engagement of carboxylic groups

    Science.gov (United States)

    Lu, Yujuan; Yan, Mingquan; Korshin, Gregory V.

    2017-09-01

    The speciation, bioavailability and transport of Pb(II) in the environment are strongly affected by dissolved organic matter (DOM). Despite the importance of these interactions, the nature of Pb(II)-DOM binding is insufficiently attested. This study addressed this deficiency using the method of differential absorbance spectroscopy in combination with the non-ideal competitive adsorption (NICA)-Donnan model. Differential absorbance data allowed quantifying the interactions between Pb(II) and DOM in a wide range of pH values, ionic strengths and Pb(II) concentrations at an environmentally relevant DOM concentration (5 mg L-1). Changes of the slopes of the log-transformed absorbance spectra of DOM in the range of wavelength 242-262 and 350-400 nm were found to be predictive of the extent of Pb(II) bound by DOM carboxylic groups and of the total amount of DOM-bound Pb(II), respectively. The results also demonstrated the preferential involvement of DOM carboxylic groups in Pb(II) binding. The spectroscopic data allowed optimizing selected Pb(II)-DOM complexation constants used in the NICA-Donnan Model. This resulted in a markedly improved performance of that model when it was applied to interpret previously published Pb(II)-fulvic acid datasets.

  3. A confinement induced spectroscopic study of noble gas atoms using equation of motion architecture: Encapsulation within fullerene's voids

    Science.gov (United States)

    Chaudhuri, Supriya K.; Chaudhuri, Rajat K.; Mukherjee, Prasanta K.; Chattopadhyay, Sudip

    2017-07-01

    A relativistic study of spectroscopic properties of the endohedral fullerenes Ng@C60q (where Ng = He, Ne and q =0 ,±1 ,±2 are the charges) associated with the C60 molecule has been done using the equation of motion coupled cluster (EOM-CC) methodology. Specific properties estimated are the transition energies, dipole oscillator strengths, and transition probabilities for the low-lying excitations 1s2(1S0) → 1 s n p (1P1) (n = 2, 3, 4) for He@C60q and 1s22s22p6 (1S0) → 1 s22 s22 p5n s /n d (1P1) (n = 3, 4) for Ne@C60q, which have been compared with those for the isolated atom to depict the confinement effect of the host molecule on the encapsulated atom. This is accomplished by introducing an effective potential to the atomic Hamiltonian induced by the fullerene moiety and its charge. The EOM-CC results have been compared with those estimated with the random phase approximation (and configuration interaction singles) to understand the effect of electron correlation under such confinement. The systematic and interesting behavior of the properties is highlighted indicating the effect of fullerene cage potential on the redistribution of electron density of the guest atom.

  4. Growth, spectroscopic investigation, optical, mechanical, chemical etching and nonlinear optical studies of semi-organic crystal: Bis (thiourea) zinc formate.

    Science.gov (United States)

    Hanumantharao, Redrothu; Kalainathan, S

    2013-04-01

    Single crystals of Bis (thiourea) zinc formate (BTZF) were grown by slow evaporation method at room temperature. The grown crystal was confirmed by single crystal XRD, (1)H NMR and Mass spectroscopic techniques. Single crystal XRD technique revealed that material crystallized in monoclinic system with cell parameters a=8.693Å, b=7.151Å and c=9.311Å. The presence of hydrogen atoms in the grown sample was confirmed by proton NMR analysis. The mass spectral analysis was carried out to measure the accurate molecular mass of the compound. The recorded UV-Vis-NIR transmittance spectrum show excellent transmission in the range of 200-1100nm. Measuring transmittance of BTZF permitted the calculation of the extinction coefficient K, Reflectance R, as functions of photon energy. The etching study indicates the occurrence of different types of etch pit patterns on the growth surface. The Vickers (Hv) microhardness were carried out in the load range of 10-50g. Optical nonlinearities of BTZF have been investigated by Z-scan technique with He-Ne laser radiation of wavelength 638nm. Copyright © 2012 Elsevier B.V. All rights reserved.

  5. Spectroscopic and molecular docking studies on the interaction of antiviral drug nevirapine with calf thymus DNA.

    Science.gov (United States)

    Moghadam, Neda Hosseinpour; Salehzadeh, Sadegh; Shahabadi, Nahid

    2017-09-02

    The interaction of calf thymus DNA with nevirapine at physiological pH was studied by using absorption, circular dichroism, viscosity, differential pulse voltammetry, fluorescence techniques, salt effect studies and computational methods. The drug binds to ct-DNA in a groove binding mode, as shown by slight variation in the viscosity of ct-DNA. Furthermore, competitive fluorimetric studies with Hoechst 33258 indicate that nevirapine binds to DNA via groove binding. Moreover, the structure of nevirapine was optimized by DFT calculations and was used for the molecular docking calculations. The molecular docking results suggested that nevirapine prefers to bind on the minor groove of ct-DNA.

  6. In situ structure and activity studies of an enzyme adsorbed on spectroscopically undetectable particles

    NARCIS (Netherlands)

    Koutsopoulos, S; Tjeerdsma, AM; Lieshout, JFT; van der Oost, J; Norde, W

    2005-01-01

    The structural characteristics and the activity of a hyperthermophilic endoglucanase were investigated upon adsorption. Silica (hydrophilic) and Teflon (hydrophobic) surfaces were selected for the study. The materials were specially designed so that the interaction of the particles with light was

  7. New pressure-induced phase transitions of L-threonine crystal: A Raman spectroscopic study

    Science.gov (United States)

    Holanda, R. O.; Lima, J. A.; Freire, P. T. C.; Melo, F. E. A.; Mendes Filho, J.; Polian, A.

    2015-07-01

    L-threonine crystal was studied by Raman spectroscopy under pressure in the spectral range from 50 to 3300 cm-1. The pressure range of a previous study has been extended from 4 to 27.0 GPa. Modifications in the whole spectrum give us evidence of three structural phase transitions undergone by this amino acid as well as two conformational change. The classification of the vibrational modes and the behavior of their frequencies as a function of the pressure are presented.

  8. Intracellular changes in rat hepatocytes after intratracheal administration of highly dispersed silicon dioxide and uridine effects on these changes.

    Science.gov (United States)

    Lebkova, N P; Baranov, V I

    2006-05-01

    Rat hepatocytes were examined under electron microscope at early terms after intratracheal administration of highly dispersed silicon dioxide powder against the background of uridine treatment. Penetration of powder particles into hepatocyte cytoplasm, nuclei, mitochondria, and peroxisomes and development of bacteria in these cells were observed. Uridine reduced the destructive effect of powder on the organelles, increased glycogen content in hepatocytes, and inhibited the formation of capsulated bacterial forms in these cells.

  9. Synthesis of highly dispersed platinum particles on carbon nanotubes by an in situ vapor-phase method

    Energy Technology Data Exchange (ETDEWEB)

    Mercado-Zúñiga, C. [Depto. Ing. Metalurgia y Materiales, Instituto Politecnico Nacional, Mexico 07300 D.F. (Mexico); Vargas-García, J.R., E-mail: rvargasga@ipn.mx [Depto. Ing. Metalurgia y Materiales, Instituto Politecnico Nacional, Mexico 07300 D.F. (Mexico); Hernández-Pérez, M.A. [Depto. Ing. Metalurgia y Materiales, Instituto Politecnico Nacional, Mexico 07300 D.F. (Mexico); Figueroa-Torres, M.Z. [Depto. Eco-Materiales y Energia, Univ. Autonoma de Nuevo Leon, Nuevo Leon 66450 (Mexico); Cervantes-Sodi, F. [Depto. Fisica y Matematicas, Univ. Iberoamericana, Mexico 01209 D.F. (Mexico); Torres-Martínez, L.M. [Depto. Eco-Materiales y Energia, Univ. Autonoma de Nuevo Leon, Nuevo Leon 66450 (Mexico)

    2014-12-05

    Highlights: • Highly dispersed Pt nanoparticles were prepared on functionalized carbon nanotubes. • A simple and competitive vapor-phase method was employed. • Carbonyl groups were assumed to be responsible for assisted decomposition of Pt-acac. • Pt particles were highly dispersed because carbonyl groups served as reaction sites. • Particles of 2.3 nm in size were highly dispersed even the high loading (27 wt%Pt). - Abstract: Highly dispersed Pt nanoparticles were prepared on functionalized multi-walled carbon nanotubes (f-MWCNTs) using a simple in situ vapor-phase method. The method consisted in two-step procedure in which an initial mixture of Pt precursor (Pt-acac) and f-MWCNTs was heated in a quartz tube reactor, first at 180 °C and then at 400 °C. Fourier transform infrared spectroscopy (FTIR–ATR), thermal gravimetric analysis (TGA) and X-ray diffraction (XRD) were used to follow the chemical and structural transformations of mixture components during heating steps. The functionalization of MWCNTs with HNO{sub 3}/H{sub 2}SO{sub 4} solution resulted in formation of surface carbonyl groups. The FTIR–ATR and XRD results indicated that individual Pt-acac withstood heating at 180 °C, whereas it was dissociated when heated in contact with f-MWCNTs at the same temperature. Thus, the functional carbonyl groups were found to be responsible for assisted decomposition of Pt-acac at 180 °C. Since carbonyl groups served as reaction sites for decomposition of Pt-acac, the resulting particles were highly and homogeneously dispersed on the surface of MWCNTs even the relatively high metallic loading of 27 wt%. TEM observations revealed that crystalline Pt particles exhibit narrow size distribution with a mean size of 2.3 nm.

  10. Mössbauer spectroscopic studies in U-Fe and U-Fe-Zr alloys

    Energy Technology Data Exchange (ETDEWEB)

    Panda, Alaka; Singh, L. Herojit; Rajagopalan, S.; Govindaraj, R., E-mail: govind@igcar.gov.in; Ramachandran, Renjith; Kalavathi, S.; Amarendra, G. [Materials Science Group, Indira Gandhi Centre for Atomic Research, Kalpakkam (India)

    2016-05-23

    {sup 57}Fe Mössbauer studies have been carried out in an alloy of U and Fe with atomic percentage in the ratio of 68%:32% in order to understand the local structure and valence of Fe atoms associated with different phases that may get formed. The effect of changes in the hyperfine parameters such as isomer shift and quadrupole splitting at Fe sites due to additional alloying of Zr has been studied in an alloy of U, Fe and Zr in the ratio of 44%:33%:23% respectively with respect to that of the U-Fe alloy chosen in the present study. Possible effect of solute clustering in these systems has been addressed in an analogous alloy of uranium and zirconium using positron lifetime spectroscopy.

  11. Spectroscopic studies of the interaction between alprazolam and apo-human serum transferrin as a drug carrier protein.

    Science.gov (United States)

    Karimian Amroabadi, Marzieh; Taheri-Kafrani, Asghar; Heidarpoor Saremi, Leily; Rastegari, Ali Asghar

    2018-03-01

    The interaction between apo-human serum transferrin (Apo-hTf) and alprazolam was investigated using various spectroscopic techniques. The drug quenched the fluorescence intensity of Apo-hTf and the mechanism behind the quenching was static. The thermodynamic parameters (ΔG, ΔH, and ΔS) that obtained from tryptophan fluorescence study revealed that the interactions between alprazolam and Apo-hTf were spontaneous. Collectively, hydrophobic interactions and hydrogen bonding most likely played major roles in Apo-hTf/alprazolam interactions. Also, the absorption spectra of Apo-hTf increased in the presence of increasing concentration of alprazolam, reflecting Apo-hTf structural alteration after drug's binding. The CD results demonstrated that the Apo-hTf/alprazolam interaction does not affect the protein secondary and tertiary structure significantly until the molar ratios (alprazolam/Apo-hTf) of 10, but the conformational changes become visible at higher molar ratios. The DSC results suggested that alprazolam stabilized the Apo-hTf at alprazolam/Apo-hTf molar ratio of 20. Based on the achieved results, this potentially therapeutic agent can significantly bind to Apo-hTf which also further confirmed by molecular docking study. This study on the interaction of the drug with Apo-hTf should be helpful for understanding the transportation and distribution of drugs in vivo, as well as the action mechanism and dynamics of a drug at the molecular level. Copyright © 2017 Elsevier B.V. All rights reserved.

  12. Study of structural and spectroscopic behavior of Sm3+ ions in lead-zinc borate glasses containing alkali metal ions

    Science.gov (United States)

    Sasi Kumar, M. V.; Babu, S.; Rajeswara Reddy, B.; Ratnakaram, Y. C.

    2017-06-01

    High luminescence behavior of rare earth inorganic glasses have a variety of uses in the industry. In the past few decades, rare earth ions with characteristic photonics applications are being hosted by heavy metal oxide glasses. Among the rare earth ions Sm3+ ion has features which make it apt for high density optical storage. The authors of the paper have experimented to synthesize Sm3+ doped glasses. In this regard a new series of borate glasses doped with 1 mol% Sm3+ ion are developed by using melt-quenching technique. XRD, FTIR, optical absorption, luminescence techniques are used to study the various characteristics of Sm3+ ion in the present glass matrices. The XRD spectra confirms the amorphous nature of glasses. Further, the researchers have used differential thermal analysis to study the glass transition temperature. The structural groups in the prepared glasses are studied using Fourier transform infrared spectra. From the measurement of its optical absorption, three phenomenological Judd-Ofelt intensity parameters (Ω2, Ω4 and Ω6) have been computed. Based on these Judd-Ofelt intensity parameters, radiative properties such as radiative probabilities (Arad), branching ratios (β), and radiative life time (τR) are calculated. The excitation spectra of Sm3+ doped lithium heavy metal borate glass matrix is recorded under the emission wavelength of 600 nm. The emission spectra are recorded under 404 nm excitation wavelength. From various emission transitions, 4G5/2 → 6H7/2 and 4G5/2 → 6H9/2 bands could be of interest for various applications. The decay profiles of 4G5/2 level exhibit single exponential nature in all the prepared glass matrices. The potassium glass matrix exhibits higher quantum efficiency than the other glass matrices. Finally, by going through these several spectroscopic characterizations, it is concluded that the prepared Sm3+ doped lead-zinc borate glasses might be useful for visible light applications.

  13. Spectroscopic study of chromium, iron, OH, fluid and mineral inclusions in uvarovite and fuchsite.

    Science.gov (United States)

    Sanchez Navas, Antonio; Reddy, B J; Nieto, Fernando

    2004-08-01

    Octahedrally-coordinated Cr(3+) possesses peculiar spectral features which made easy to identify it in minerals, even in minor amounts. Chromium has been studied in uvarovite and fuchsite by optical and EPR spectra. Optical, EPR, FT-infrared and EPMA studies have also let to determine the presence of Fe(3+) and Ti(3+) and fluid inclusions within uvarovite and fuchsite. Absorption and scattering effects on the optical spectra obtained for Cr-bearing samples, resulting from the presence of inclusions, are also discussed in this work.

  14. A comparative study of selected disperse azo dye derivatives based on spectroscopic (FT-IR, NMR and UV-Vis) and nonlinear optical behaviors.

    Science.gov (United States)

    Cinar, Mehmet; Coruh, Ali; Karabacak, Mehmet

    2014-03-25

    In the present work, a combined experimental and quantum chemical study on ground state equilibrium structure, spectroscopic and nonlinear optical properties of selected disperse azo dye molecules are reported. The vibrational transitions were identified based on the recorded FT-IR spectra in the range of 4000-400 cm(-1) for solid state, simulated IR spectra and total energy distribution (TED) of vibrational modes. The chemical shifts were determined from the results of observed (1)H and (13)C NMR spectra in chloroform and dimethylsulfoxide solution. The DFT/gauge-invariant atomic orbital (GIAO) methodology was applied to predict the magnetic properties. Electronic properties were carried out by UV-Vis spectroscopy and TD-DFT/CIS approach. The nonlinear optical (NLO) features were addressed theoretically. A detailed description of spectroscopic and NLO behaviors of studied disperse azo dyes was reported with the help of comparison of experimental measurements and theoretical calculations. Copyright © 2013 Elsevier B.V. All rights reserved.

  15. Synthesis and spectroscopic study of high quality alloy Cd Zn S ...

    Indian Academy of Sciences (India)

    In the present study, we report the synthesis of high quality CdZn1-S nanocrystals alloy at 150°C with changing the composition. The shifting of absorption and emission peak in shorter wavelength is obtained with increasing the mole fraction of zinc. The quantum yield (QY) value decreases with increasing the Cd mole ...

  16. Binding of ethyl pyruvate to bovine serum albumin: Calorimetric, spectroscopic and molecular docking studies

    Energy Technology Data Exchange (ETDEWEB)

    Pathak, Mallika [Department of Chemistry, Miranda House, University of Delhi, Delhi 11007 (India); Mishra, Rashmi; Agarwala, Paban K. [Department of Radiation Genetics and Epigenetics, Division of Radioprotective Drug Development Research, Institute of Nuclear Medicine and Allied Sciences, Delhi 110054 (India); Ojha, Himanshu, E-mail: himanshu.drdo@gmail.com [Department of Radiation Genetics and Epigenetics, Division of Radioprotective Drug Development Research, Institute of Nuclear Medicine and Allied Sciences, Delhi 110054 (India); Singh, Bhawna [Department of Radiation Genetics and Epigenetics, Division of Radioprotective Drug Development Research, Institute of Nuclear Medicine and Allied Sciences, Delhi 110054 (India); Singh, Anju; Kukreti, Shrikant [Nucleic Acid Research Laboratory, Department of Chemistry, University of Delhi, Delhi 11007 (India)

    2016-06-10

    Highlights: • ITC study showed binding of ethyl pyruvate with BSA with high binding affinity. • Ethyl pyruvate binding caused conformation alteration of BSA. • Fluorescence quenching mechanism is static in nature. • Electrostatic, hydrogen bonding and hydrophobic forces involved in binding. • Docking confirmed role of electrostatic, hydrogen bonding and hydrophobic forces. - Abstract: Various in vitro and in vivo studies have shown the anti-inflammatory and anticancer potential role of ethyl pyruvate. Bio-distribution of drugs is significantly influenced by the drug-serum protein binding. Therefore, the binding mechanism of the ethyl pyruvate with bovine serum albumin was investigated using UV–vis absorption, fluorescence, circular dichroism, isothermal titration calorimetry and molecular docking techniques. Absorption and fluorescence quenching studies indicated the binding of ethyl pyruvate with protein. Circular dichroism spectra of bovine serum albumin confirmed significant change in the conformation of protein upon binding. Thermodynamic data confirmed that ethyl pyruvate binds to bovine serum albumin at the two different sites with high affinity. Binding of ethyl pyruvate to bovine serum albumin involves hydrogen bonding, van der Waal and hydrophobic interactions. Further, docking studies indicated that ethyl pyruvate could bind significantly at the three binding sites. The results will definitely contribute to the development of ethyl pyruvate as drug.

  17. Spectroscopic Studies of the Electronic Structure of Metal-Semiconductor and Vacuum-Semiconductor Interfaces.

    Science.gov (United States)

    1981-05-29

    contract. DD J 1473 EDITION OF I NOVAS IS OBSOLETE "cs saiedSSEUILASFAUnclassfied OF T SECURITrY CLASSIFICATION OF THIS PAGE (fen Doles Entered...Studies for Ag(lll) and Ag(100) Single Crystal Films, Physica Scripta , 8, 113 (1973). PUBLICATIONS - D.E. Eastman 47. J. Freeouf, M. Erbudak and D. E

  18. Infrared and Raman spectroscopic study of ion pairing of strontium(II ...

    African Journals Online (AJOL)

    region shifted the investigation and attention to the ν(CS) region of the Raman spectra. Changes in the band envelopes were studied with changes in both concentration and temperature. Table 1. The resolved component band parameters for the ν(CN) region of the infrared spectra of strontium and barium thiocyanate ...

  19. Infrared and Raman spectroscopic study of ion pairing of strontium(II ...

    African Journals Online (AJOL)

    ABSTRACT. Infrared and Raman spectroscopy techniques have been used to study the ionic interactions of strontium(II) and barium(II) with thiocyanate ion in liquid ammonia. A number of bands were observed in both ν(CN) and ν(CS) regions of infrared and Raman spectra and these were assigned to 1:1 contact ion pair, ...

  20. Laboratory spectroscopic study of acetylene and carbon dioxide for atmospheric remote sensing purposes

    Science.gov (United States)

    Mashwood, Abdullah Al

    This thesis presents line-shape studies of carbon dioxide and acetylene, found as trace constituents in planetary atmospheres. The v1+v3 band of acetylene broadened by CO2 was recorded using a tunable diode laser spectrometer at different pressures (50-750 Torr) and temperatures (216-333 K) to retrieve pressure induced line-shape parameters as well as their temperature dependences. A second study was carried out to analyze line shapes of the Q-branch transitions of three weak bands (12201-03301, 11101-10002 and 12201-11102) of pure CO2 recorded at room temperature and different pressures (0.2-140 Torr) using a Fourier transform spectrometer. For both of these studies a non-linear least squares fitting software was used. A constraint analysis was performed in the CO2 study in order to reduce correlations between the retrieved line-shape parameters. Furthermore, theoretical calculation of line mixing parameters corresponding to the three bands of CO2 was performed using Exponential Power Gap (EPG) law.

  1. Spectroscopic and impedance studies of reverse biased degraded dye solar cells

    CSIR Research Space (South Africa)

    Le Roux, Lukas J

    2011-03-01

    Full Text Available The work that is presented here is focused on the results that were obtained during studies of the performance of Dye Solar Cells under certain reverse bias conditions. This reverse voltage could permanently modify or damage a cell...

  2. A comparative study of the spectroscopic features of the low-lying ...

    Indian Academy of Sciences (India)

    Administrator

    Conical intersections take place during the symmetrical stretching of two H–Cl bonds in ... is one of the most important chlorine containing molecules in space and ... low-lying states and methods employing diatomics- in–molecule model,. 36,37 to study the. 1. A′ potential energy surfaces, are few more examples of signifi-.

  3. A theoretical and spectroscopic study of co-amorphous naproxen and indomethacin

    DEFF Research Database (Denmark)

    Löbmann, Korbinian; Laitinen, Riikka; Grohganz, Holger

    2013-01-01

    . In this study, the co-amorphous drug mixture containing naproxen (NAP) and indomethacin (IND) was investigated using infrared spectroscopy (IR) and quantum mechanical calculations. The structures of both drugs were optimized as monomer, homodimer and heterodimer using density functional theory and used...

  4. Synthesis, characterization and spectroscopic studies of some boron-containing hydrogen storage materials

    Science.gov (United States)

    Jash, Panchatapa

    In this dissertation the synthesis and characterization of boron-related nanostructures and dehydrogenation studies of metal borohydrides using FTIR are reported. Boron-related nanostructures are of interest because of their potential applications in nanoelectronics and in hydrogen storage. A low pressure chemical vapor deposition (LPCVD) apparatus was built in order to grow boron nanostructures. Various techniques, namely, Auger electron spectroscopy (AES), Scanning electron microscopy (SEM), Transmission electron microscopy (TEM), energy dispersive X-ray spectroscopy (EDX), X-ray photoelectron spectroscopy (XPS), and Raman spectroscopy were used to characterize the synthesized boron and boride nanostructures, and boron coated carbon nanotubes (CNTs). By the uncatalyzed pyrolysis of diborane, at relatively low temperature, crystalline boron nanoribbons were synthesized. Nickel-catalyzed growth also produced Ca, Sr and Y boride nanowires that were found to be crystalline. Amorphous boron coated CNTs were synthesized by LPCVD. Two growth mechanisms, vapor-liquid-solid (VLS) and vapor-solid (VS) were invoked to explain the observed nanostructures. A high vacuum apparatus for FTIR studies was built. The capabilities of the apparatus were first tested by acquiring low temperature and room temperature spectra of sodium and lithium borohydrides. The metal borohydrides are of high hydrogen content and dehydrogenation studies using FTIR were done. NaBH 4 and the K2B12H12 salt were studied. It was found that above its melting point (673 K), NaBH4 is probably converted to its B12H12-2 salt, which then loses all hydrogen to produce amorphous boron. This conversion of B 12H12-2 to boron clusters was confirmed through dehydrogenation studies of K2B12H12. Both SIMS and AES are surface sensitive techniques to study thin film surfaces and interfaces at nano-dimentions. Thin (9-10 mum) cadmium telluride films have application as the buffer layer on silicon substrates to form high

  5. Supercritical fluid extraction: spectroscopic study of interactions comparison to solvent extraction

    Energy Technology Data Exchange (ETDEWEB)

    Rustenholtz Farawila, A

    2005-06-15

    Supercritical fluid carbon dioxide (SF-CO{sub 2}) was chosen to study Supercritical Fluid Extraction (SFE) of cesium and uranium. At first, crown ethers were considered as chelating agents for the SFE of cesium. The role of water and its interaction with crown ethers were especially studied using Fourier-Transform Infra-Red (FT-IR) spectroscopy in SF-CO{sub 2}. A sandwich configuration between two crown ethers and a water molecule was observed in the SF-CO{sub 2} phase for the first time. The equilibrium between the single and the bridge configurations was defined. The enthalpy of the hydrogen bond formation was also calculated. These results were then compared to the one in different mixtures of chloroform and carbon tetra-chloride using Nuclear Magnetic Resonance (NMR). To conclude this first part and in order to understand the whole picture of the recovery of cesium, I studied the role of water in the equilibrium between the cesium and the di-cyclo-hexano18-crown-6.In a second part, the supercritical fluid extraction of uranium was studied in SF-CO{sub 2}. For this purpose, different complexes of Tributyl Phosphate (TBP), nitric acid and water were used as chelating and oxidizing agents. I first used FT-IR to study the TBP-water interaction in SF-CO{sub 2}. These results were then compared to the one obtained with NMR in chloroform. NMR spectroscopy was also used to understand the TBP-nitric acid-water interaction first alone and then in chloroform. To conclude my research work, I succeeded to improve the efficiency of uranium extraction and stripping into water for a pilot-plant where enriched uranium is extracted from incinerated waste coming from nuclear fuel fabrication. TBP-nitric acid complexes were used in SF-CO{sub 2} for the extraction of uranium from ash. (author)

  6. Structural stability of boron carbide under pressure proven by spectroscopic studies up to 73 GPa

    Energy Technology Data Exchange (ETDEWEB)

    Chuvashova, Irina [Material Physics and Technology at Extreme Conditions, Laboratory of Crystallography, University of Bayreuth (Germany); Bayerisches Geoinstitut, University of Bayreuth (Germany); Gasharova, Biliana; Mathis, Yves-Laurent [IBPT, Karlsruhe Institute of Technology, Karlsruhe (Germany); Dubrovinsky, Leonid [Bayerisches Geoinstitut, University of Bayreuth (Germany); Dubrovinskaia, Natalia [Material Physics and Technology at Extreme Conditions, Laboratory of Crystallography, University of Bayreuth (Germany)

    2017-11-17

    Being a material of choice for lightweight armor applications, boron carbide has been intensively studied. Its behavior under pressure was investigated using both theoretical and experimental methods, such as powder X-ray diffraction and vibrational spectroscopy. As there is a discrepancy in experimental observations, in the presented work we studied vibrational properties of commercially available, ''nearly stoichiometric'' B{sub 4}C using IR and Raman spectroscopy up to 73 GPa. No phase transitions were found in the entire pressure range. Our results are at odds with the recent report of a phase transition in B{sub 4.3}C at about 40 GPa. (copyright 2017 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  7. Spectroscopic study of amino acids adsorption on pyrite surface: From vacuum to solution conditions.

    Science.gov (United States)

    Mateo-Marti, E.; Sanchez-Arenillas, M.

    2015-10-01

    We characterized the adsorption of cystine molecules among other amino acids on pyrite surface via X-ray photoelectron spectroscopy. A novel comparative analysis revealed remarkable differences with respect to molecular adsorption and surface chemistry induced by environmental conditions. 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 systems explored in this study hold interesting implications for supporting catalyzed prebiotic chemistry reactions.

  8. Raman spectroscopic study of DL valine under pressure up to 20 GPa

    Science.gov (United States)

    Rêgo, F. S. C.; Lima, J. A.; Freire, P. T. C.; Melo, F. E. A.; Mendes Filho, J.; Polian, A.

    2016-04-01

    DL-valine crystal was studied by Raman spectroscopy under hydrostatic pressure using a diamond anvil cell from ambient pressure up to 19.4 GPa in the spectral range from 40 to 3300 cm-1. Modifications in the spectra furnished evidence of the occurrence of two structural phase transitions undergone by this racemic amino acid crystal. The classification of the vibrational modes, the behavior of their wavenumber as a function of the pressure and the reversibility of the phase transitions are discussed.

  9. Infrared spectroscopic studies to understand the effect of drugs at molecular level

    Science.gov (United States)

    Singh, Bhawana; Gautam, Rekha; Chandrasekar, Bhagawat; Rakshit, Srabanti; Kumar B. N., Vinay; Boopathy, Sivaraman; Nandi, Dipankar; Somasundaram, Kumaravel; Umapathy, Siva

    2012-06-01

    In the recent past, there have been enormous efforts to understand effect of drugs on human body. Prior to understand the effect of drugs on human body most of the experiments are carried out on cells or model organisms. Here we present our study on the effect of chemotherapeutic drugs on cancer cells and the acetaminophen (APAP) induced hepatotoxicity in mouse model. Histone deacetylase inhibitors (HDIs) have attracted attention as potential drug molecules for the treatment of cancer. These are the chemotherapeutic drugs which have indirect mechanistic action against cancer cells via acting against histone deacetylases (HDAC). It has been known that different HDAC enzymes are over-expressed in various types of cancers for example; HDAC1 is over expressed in prostate, gastric and breast carcinomas. Therefore, in order to optimise chemotherapy, it is important to determine the efficacy of various classes of HDAC inhibitor drugs against variety of over-expressed HDAC enzymes. In the present study, FTIR microspectroscopy has been employed to predict the acetylation and propionylation brought in by HDIs. The liver plays an important role in cellular metabolism and is highly susceptible to drug toxicity. APAP which is an analgesic and antipyretic drug is extensively used for therapeutic purposes and has become the most common cause of acute liver failure (ALF). In the current study, we have focused to understand APAP induced hepatotoxicity using FTIR microspectroscopy. In the IR spectrum the bands corresponding to glycogen, ester group and were found to be suitable markers to predict liver injury at early time point (0.5hr) due to APAP both in tissue and serum in comparison to standard biochemical assays. Our studies show the potential of FTIR spectroscopy as a rapid, sensitive and non invasive detection technique for future clinical diagnosis.

  10. FTIR spectroscopic study of human urinary stones from El Bayadh district (Algeria

    Directory of Open Access Journals (Sweden)

    Khaled Sekkoum

    2016-05-01

    Full Text Available Identification of components of urinary stones is essential to provide information about the etiological factors considered responsible for stones formation making the therapy and the prevention possible. Morphological examination combined to infrared spectroscopy can provide helpful information about its chemical composition. As the composition of urinary stones varies from one place to another, we have undertaken a study by FTIR of constituents of urinary stones from various patients of El Bayadh region (south west of Algeria.

  11. FTIR spectroscopic study of human urinary stones from El Bayadh district (Algeria)

    OpenAIRE

    Sekkoum, Khaled; Cheriti, Abdelkrim; Taleb, Safia; Belboukhari, Nasser

    2016-01-01

    Identification of components of urinary stones is essential to provide information about the etiological factors considered responsible for stones formation making the therapy and the prevention possible. Morphological examination combined to infrared spectroscopy can provide helpful information about its chemical composition. As the composition of urinary stones varies from one place to another, we have undertaken a study by FTIR of constituents of urinary stones from various patients of El ...

  12. [Spectroscopic study of the structure and intramolecular mobility of yeast pyruvate decarboxylase].

    Science.gov (United States)

    Maskevich, S A; Maskevich, A A; Kivach, L N; Chernikevich, I P; Zabrodskaia, S V; Oparin, D A

    1993-12-01

    Steady-state and time-resolved fluorimetry were used to study the properties of holo- and apopyruvate decarboxylase (EC 4.1.1.1, PDC) from Brewer's yeast after interaction with substrate (pyruvate), cofactor (thiamine diphosphate, ThDP) and Mg2+ ions. The analysis of the enzyme's intrinsic fluorescence as well as of its complex with the probe 2-(p-toluidinylnaphthalene)-6-sulphonate (TNS) revealed that ThDP was found at the polar region of the PDC active sites, inducing a decrease in the mobility of the protein's nearest surroundings. The fluorescent probe had three different sites of binding to the protein apoform, two of which being located at the catalytic site and having different rotation freedom. The study of the PDC complex with thiochrome pyrophosphate, a ThDP structural analogue, pointed to the occurrence of a non-polar region of the enzyme active site for pyruvate absorption besides the polar region. The binding of pyruvate to the protein does not depend upon the cofactor's binding. On the basis of the fluorescent studies a model of the ThDP and pyruvate arrangement at the PDC active site is suggested.

  13. Evaluation of the physicochemical properties of liposomes as potential carriers of anticancer drugs: spectroscopic study

    Science.gov (United States)

    Pentak, Danuta

    2016-05-01

    Vesicle size and composition are a critical parameter for determining the circulation half-life of liposomes. Size influences the degree of drug encapsulation in liposomes. The geometry, size, and properties of liposomes in an aqueous environment have to be described to enable potential applications of liposome systems as drug carriers. The characteristics of multiple thermotropic phase transitions are also an important consideration in liposomes used for analytical and bioanalytical purposes. The aim of this study was to evaluate the physicochemical properties of liposomes which accommodate hydrophilic and amphiphilic drugs used in cancer therapy. The studied liposomes were prepared with the involvement of the modified reverse-phase evaporation method (mREV). The prepared liposomes had a diameter of 70-150 nm. The analyzed compounds were 1-β- d-arabinofuranosylcytosine, cyclophosphamide, and ifosfamide. In literature, there is no information about simultaneous incorporation of cytarabine, ifosfamide, and cyclophosphamide, in spite of the fact that these drugs have been used for more than 30 years. A combination of the examined drugs is used in CODOX-M/IVAC therapy. CODOX-M/IVAC (cyclophosphamide, doxorubicin, high-dose methotrexate/ifosfamide, etoposide, and high-dose cytarabine) is one of the currently preferred intensive-dose chemotherapy regimens for Burkitt lymphoma (BL). The present research demonstrates the pioneering studies of incorporation of ifosfamide into liposome vesicles, location of and competition between the analyzed drugs and liposome vesicles. The applied methods were nuclear magnetic resonance (NMR), atomic force microscopy (AFM), differential scanning calorimetry (DSC).

  14. Doping of C70 fullerene peapods with lithium vapor: Raman spectroscopic and Raman spectroelectrochemical studies

    Science.gov (United States)

    Kalbáč, Martin; Vales, Vaclav; Kavan, Ladislav; Dunsch, Lothar

    2014-12-01

    Raman spectroscopy and in situ Raman spectroelectrochemistry were applied to study the lithium vapor doping of C70@SWCNTs (peapods). A strong degree of doping was proved by the vanishing of the single walled carbon nanotubes (SWCNT’s) radial breathing mode (RBM) and by the attenuation of the tangential (TG) band intensity. In contrast to potassium vapor doping, the strong downshift of the frequency of the TG band has not been observed for Li-doping. The Li vapor treated peapods remained partly doped even if they were exposed to humid air. This has been reflected by a reduced intensity of the nanotube and the fullerene modes and by the change of the shape of the RBM band as compared to that of the undoped sample. The modes of the intratubular fullerene were almost unresolved after the contact of the Li-doped sample with water. A lithium insertion into the interior of a peapod and its strong interaction with the intratubular fullerene is suggested to be responsible for the air-insensitive residual doping. This residual doping was studied by spectroelectrochemical measurements. The TG band of the Li doped peapods is partly upshifted during the anodic doping, which points to the different state of C70@SWCNTs and C60@SWCNTs studied previously.

  15. Minor groove binding of the food colorant carmoisine to DNA: spectroscopic and calorimetric characterization studies.

    Science.gov (United States)

    Basu, Anirban; Kumar, Gopinatha Suresh

    2014-01-08

    The interaction of the food additive carmoisine with herring testes DNA was studied by multifaceted biophysical techniques. Carmoisine exhibited hypochromic effects in absorbance, whereas in fluorescence the intensity enhanced upon complexation with DNA. Energy transfer from the DNA base pairs to carmoisine molecules occurred upon complexation. A groove binding model of interaction was envisaged for carmoisine-DNA complexation from 4',6-diamidino-2-phenylindole (DAPI) and Hoechst displacement studies. The binding of carmoisine stabilized the DNA structure against thermal denaturation. The binding induced moderate conformational perturbations in the B-form structure of DNA. The binding affinity (10(4) M(-1)) values, calculated from absorbance and fluorescence data, and calorimetry titrations were in close agreement with each other. The binding was characterized to be exothermic and favored by small negative enthalpic and large positive entropic contributions. Salt-dependent calorimetric studies revealed that the binding reaction was dominated by nonpolyelectrolytic forces. The negative heat capacity value suggested the role of hydrophobic effect in the interaction.

  16. Methotrexate and Cytarabine—Loaded Nanocarriers for Multidrug Cancer Therapy. Spectroscopic Study

    Directory of Open Access Journals (Sweden)

    Danuta Pentak

    2016-12-01

    Full Text Available Determining the properties of nanoparticles obtained by novel methods and defining the scope of their application as drug carriers has important practical significance. This article presents the pioneering studies concerning high degree incorporation of cytarabine (AraC and methotrexate (MTX into liposome vesicles. The main focus of this study were cytarabine-methotrexate-dipalmitoylphosphatidylcholine (DPPC interactions observed in the gel and fluid phases of DPPC bilayers. The proposed new method of use the Transmittance2919/2850 ratio presented in our research is sensitive to subtle changes in conformational order resulting from rotations, kinks and bends of the lipid chains. The transition temperatures characterized by Fourier Transform Infrared Spectroscopy (FT-IR were consistent with the results obtained by Differential Scanning Calorimetry (DSC. Transmission Electron Microscopy (TEM was used in order to determine the size and shape of the liposomes obtained. The mutual interactions occurring between the drugs studied and the phospholipids were analyzed using the Nuclear Magnetic Resonance (NMR.

  17. Potent 5-nitrofuran derivatives inhibitors of Trypanosoma cruzi growth: Electrochemical, spectroscopic and biological studies

    Science.gov (United States)

    Maria Aravena, C.; Claudio Olea, A.; Cerecetto, Hugo; González, Mercedes; Maya, Juan Diego; Rodríguez-Becerra, Jorge

    2011-07-01

    Cyclic voltammetry and electron spin resonance techniques were used in the investigation of several potential antiprotozoal containing thiosemicarbazone and carbamate nitrofurans. In the electrochemical behaviour, a self-protonation process involving the nitro group was observed. The reactivity of the nitro anion radical for these derivatives with glutathione, a biological relevant thiol, was also studied in means of cyclic voltammetry. These studies demonstrated that glutathione could react with radical species from 5-nitrofuryl system. Furthermore, from the voltammetric results, some parameters of biological significance as E71 (indicative of the biological nitro anion radical formation), and K (thermodynamic indicator the of oxygen redox cycling) have been calculated. We also evaluated the stability of the nitro anion radical in terms of the dimerization constant ( kd). The nitrofuran-free radicals from cyclic voltammetry were characterized by electron spin resonance. A clear dependence between both the thiosemicarbazone or carbamate substructure and the length of the linker, furyl- or furylpropenyl-spacer, and the delocalization of the unpaired electron was observed. Through of biological assays we obtained important parameters that account for the selective anti-trypanosomal activity of these derivatives. The trypomastigote viability study showed that all derivatives are as active as in the epimastigote form of the parasite in a doses dependent manner.

  18. Spectroscopic and computational studies on the interaction of DNA with pregabalin drug

    Science.gov (United States)

    Shahabadi, Nahid; Amiri, Sara

    2015-03-01

    The interaction of the drug pregabalin (S-3-(aminomethyl)-5-methylhexanoic acid) with CT-DNA was studied by using fluorescence spectroscopy, UV-Vis, CD, molecular docking study and viscometery. The fluorescence and UV absorption spectroscopy indicated that the drug interacted with CT-DNA in a groove binding mode. The binding constant and the number of binding sites were 5.6 × 104 L mol-1 and 0.96, respectively. The fluorimetric studies showed that the reaction between the drug and CT-DNA is exothermic (ΔH = 33.11 kJ mol-1; ΔS = 48.84 J mol-1 K-1). Furthermore, the drug does not induce any changes in DNA viscosity. Circular dichroism spectroscopy (CD) was employed to measure the conformational changes of CT-DNA in the presence of the drug, which verified the groove binding mode. The molecular modeling results illustrated that the drug binds to groove of DNA by relative binding energy of docked structure -21.9 kJ mol-1.

  19. Isolation, spectroscopic characterization, X-ray, theoretical studies as well as in vitro cytotoxicity of Samarcandin.

    Science.gov (United States)

    Ghoran, Salar Hafez; Atabaki, Vahideh; Babaei, Esmaeil; Olfatkhah, Seyed Reza; Dusek, Michal; Eigner, Vaclav; Soltani, Alireza; Khalaji, Aliakbar Dehno

    2016-06-01

    Samarcandin 1, a natural sesquiterpene-coumarin, was isolated as well as elucidated from F. assa-foetida which has significant effect in Iranian traditional medicine because of its medicinal attitudes. The crystal structure of samarcandin was determined by single-crystal X-ray structure analysis. It is orthorhombic, with unit cell parameters a=10.8204 (5)Å, b=12.9894 (7)Å, c=15.2467 (9)Å, V=2142.9 (2)Å(3), space group P212121 and four symmetry equivalent molecules in the unit cell. Samarcandin was isolated in order to study for its theoretical studies as well as its cellular toxicity as anti-cancer drug against two cancerous cells. In comparison with controls, our microscopic and MTT assay data showed that samarcandin suppresses cancer cell proliferation in a dose-dependent manner with IC50=11μM and 13 for AGS and WEHI-164 cell lines, respectively. Density functional theory (DFT) and time-dependent density functional theory (TD-DFT) of the structure was computed by three functional methods and 6-311++G(∗∗) standard basis set. The optimized molecular geometry and theoretical analysis agree closely to that obtained from the single crystal X-ray crystallography. To sum up, the good correlations between experimental and theoretical studies by UV, NMR, and IR spectra were found. Copyright © 2016 Elsevier Inc. All rights reserved.

  20. Studying the chemistry of complex transition metal systems - A spectroscopic investigation of the interplay between Dy and MoS2

    OpenAIRE

    Schikora, Stian Ruud

    2017-01-01

    In this thesis, the interactions between MoS2 and dysprosium have been investigated by spectroscopic and diffractive techniques. As the experimental research on dysprosium compounds is scarce, the possible applications of these could be many. Depending on the stoichiometry of the compound, it may contribute in fields such as spintronics, magneto-optics or as a semiconducting material. Preliminary studies to introduce dysprosium as a magnetic dopant in the van der Waals gaps of the molybde...

  1. MULTISPECTRAL IDENTIFICATION OF POTENTIALLY HAZARDOUS BYPRODUCTS OF OZONATION AND CHLORINATION - PART I: STUDIES OF CHROMATOGRAPHIC AND SPECTROSCOPIC PROPERTIES OF MX

    Science.gov (United States)

    The gas chromatographic (GC) and Fourier transform infrared and mass spectroscopic (FT-IR and MS, respectively) properties of (Z)-2-chloro-3-(dichloromethyl)4-oxobutenoic acid (MX) (a highly mutagenic byproduct of drinking water chlorination) and several related compounds were st...

  2. Three-dimensional proton magnetic resonance spectroscopic imaging with and without an endorectal coil: a prostate phantom study

    NARCIS (Netherlands)

    Ma, C.; Chen, L.; Scheenen, T.W.J.; Lu, J.; Wang, J

    2015-01-01

    Proton magnetic resonance spectroscopic imaging (MRSI) of the prostate has been used with only a combination of external surface coils. The quality of spectral fitting of the (choline + creatine)/citrate ([Cho + Cr]/Cit) ratio at different field strengths and different coils is important for

  3. Spectroscopic study of interaction between osthole and human serum albumin: Identification of possible binding site of the compound

    Energy Technology Data Exchange (ETDEWEB)

    Bijari, Nooshin [Medical Biology Research Center, Kermanshah University of Medical Sciences, Kermanshah (Iran, Islamic Republic of); Shokoohinia, Yalda [Department of Pharmacognosy and Biotechnology, Faculty of Pharmacy, Kermanshah University of Medical Sciences, Kermanshah (Iran, Islamic Republic of); Ashrafi-Kooshk, Mohammad Reza; Ranjbar, Samira; Parvaneh, Shahram [Medical Biology Research Center, Kermanshah University of Medical Sciences, Kermanshah (Iran, Islamic Republic of); Moieni-Arya, Maryam [Student Research Committee, Faculty of Pharmacy, Kermanshah University of Medical Sciences, Kermanshah (Iran, Islamic Republic of); Khodarahmi, Reza, E-mail: rkhodarahmi@mbrc.ac.ir [Medical Biology Research Center, Kermanshah University of Medical Sciences, Kermanshah (Iran, Islamic Republic of); Department of Pharmacognosy and Biotechnology, Faculty of Pharmacy, Kermanshah University of Medical Sciences, Kermanshah (Iran, Islamic Republic of)

    2013-11-15

    The studies on the interaction between human serum albumin (HSA) and drugs have been an interesting research field in life science, chemistry and clinical medicine. Osthole possesses a variety of pharmacological activities including anti-tumor, anti-inflammation, anti-seizure, anti-hyperlipidemic and anti-osteoporosis effects. The interaction of osthole with HSA and its binding site in HSA by spectroscopic methods is the subject of this work. By monitoring the intrinsic fluorescence of the single Trp{sub 214} residue and performing site markers displacement measurements, the specific binding of osthole in the vicinity of Sudlow's site I of HSA has been clarified. The changes in the secondary structure of HSA after its complexation with ligand were studied with CD spectroscopy, which indicate that osthole induced only a slight decrease in the helix structural content of the protein. In addition, the mean distance between osthole and HSA fluorophores is estimated to be 4.96 nm using Föster's equation on the basis of the fluorescence energy transfer. Furthermore, the synchronous fluorescence spectra show that the microenvironment of the tryptophan residues does not have obvious changes. Osthole can quench the intrinsic fluorescence of HSA by dynamic quenching, and analysis of the thermodynamic parameters of binding showed that hydrophobic interactions play an important role in the stabilizing of the complex. Increase of protein surface hydrophobicity (PSH) was also observed upon the osthole binding. -- Highlights: • Hydrophobic interactions play an important role in osthole–HSA interaction. • Sudlow's I site is possible binding site of osthole. • Osthole inhibits esterase activity of HSA. • Osthole binding induces no gross protein structural changes.

  4. Study on the interaction of Co (III) DiAmsar with serum albumins: Spectroscopic and molecular docking methods

    Science.gov (United States)

    Farahani, Bahman Vasheghani; Bardajee, Ghasem Rezanejade; Rajabi, Farzaneh Hosseinpour; Hooshyar, Zari

    2015-01-01

    This study was designed to examine the interaction of cobalt-3,6,10,13,16,19-hexaazabicyclo[6.6.6]eicosane-1,8-diamine (Co(III) DiAmsar) as a hexadentate ligand with human serum albumin (HSA) and bovine serum albumin (BSA) under physiological conditions in Tris-HCl buffer solution at pH 7.4. To this aim, at first, Co (III) DiAmsar was synthesized and characterized by nuclear magnetic resonance (NMR), and mass spectroscopy and then its interaction with HSA and BSA was investigated by means of various spectroscopic methods (Fourier transform infrared (FT-IR), UV-visible (UV-vis), fluorescence, and cyclic voltammetry (CV)) and molecular docking technique. The results of fluorescence titration revealed that the Co (III) DiAmsar strongly quench the intrinsic fluorescence of HSA and BSA through a static quenching procedure. Binding constants (Ka) and the number of binding sites (n ∼ 1) were calculated using Stern-Volmer equations. The ΔG parameters at different temperatures were calculated. Subsequently, the values of ΔH and ΔS were also calculated, which revealed that the van der Waals and hydrogen bonding interaction splay a major role in Co (III) DiAmsar-HSA and Co (III) DiAmsar-BSA associations. The distance r between donor (HSA and BSA) and acceptor (Co (III) DiAmsar) was obtained according to fluorescence resonance energy transfer. The data obtained by the molecular modeling study revealed the surrounding residues of HSA and BSA around Co (III) DiAmsar.

  5. Thermodynamic and spectroscopic study of Al3+interaction with glycine, l-cysteine and tranexamic acid in aqueous solution.

    Science.gov (United States)

    Cardiano, Paola; Giacobello, Fausta; Giuffrè, Ottavia; Sammartano, Silvio

    2017-11-01

    In this paper a thermodynamic and spectroscopic study on the interaction between Al 3+ and glycine (Gly), l-cysteine (Cys), tranexamic acid (Tranex) is reported. Speciation models have been obtained by processing potentiometric titration data to determine stability constants of the species formed in aqueous solution at T=298.15K, 0.15≤I/molL -1 ≤1 in NaCl. Thermodynamic formation parameters have been obtained from calorimetric titration data, at T=298.15K, I=0.15molL -1 using NaCl as ionic medium. Al 3+ -Cys system was also investigated by spectrophotometric and 1 H NMR measurements. 1 H NMR experiments were performed on Al 3+ -Tranex system as well. Different speciation models have been observed for the three systems. The results showed the formation of MLH, ML and M 2 L 2 (OH) 2 species for Gly, ML, M 2 L and MLOH for Cys, MLH and MLOH for Tranex. The formed species are quite stable, i.e. for ML, logβ=7.18, 11.91 for Gly and Cys, respectively, at I=0.15molL -1 and T=298.15K. For all the systems the dependence of formation constants on ionic strength over the range 0.1-1molL -1 is reported. The sequestering ability of the ligands under study was also evaluated by pL 0.5 empiric parameter. For Gly, Cys and Tranex, pL 0.5 =2.51, 3.74, 3.91 respectively, at pH=5, I=0.15molL -1 and T=298.15K. Copyright © 2017 Elsevier B.V. All rights reserved.

  6. Molecular modeling and spectroscopic studies of semustine binding with DNA and its comparison with lomustine-DNA adduct formation.

    Science.gov (United States)

    Agarwal, Shweta; Chadha, Deepti; Mehrotra, Ranjana

    2015-01-01

    Chloroethyl nitrosoureas constitute an important family of cancer chemotherapeutic agents, used in the treatment of various types of cancer. They exert antitumor activity by inducing DNA interstrand cross-links. Semustine, a chloroethyl nitrosourea, is a 4-methyl derivative of lomustine. There exist some interesting reports dealing with DNA-binding properties of chloroethyl nitrosoureas; however, underlying mechanism of cytotoxicity caused by semustine has not been precisely and completely delineated. The present work focuses on understanding semustine-DNA interaction to comprehend its anti-proliferative action at molecular level using various spectroscopic techniques. Attenuated total reflection-Fourier transform infrared (ATR-FTIR) spectroscopy is used to determine the binding site of semustine on DNA. Conformational transition in DNA after semustine complexation is investigated using circular dichroism (CD) spectroscopy. Stability of semustine-DNA complexes is determined using absorption spectroscopy. Results of the present study demonstrate that semustine performs major-groove-directed DNA alkylation at guanine residues in an incubation-time-drug-concentration-dependent manner. CD spectral outcomes suggest partial transition of DNA from native B-conformation to C-form. Calculated binding constants (Ka) for semustine and lomustine interactions with DNA are 1.53 × 10(3) M(-1) and 8.12 × 10(3) M(-1), respectively. Moreover, molecular modeling simulation is performed to predict preferential binding orientation of semustine with DNA that corroborates well with spectral outcomes. Results based on comparative study of DNA-binding properties of semustine and lomustine, presented here, may establish a correlation between molecular structure and cytotoxicity of chloroethyl nitrosoureas that may be instrumental in the designing and synthesis of new nitrosourea therapeutics possessing better efficacy and fewer side effects.

  7. Spectroscopic characterization and docking studies of ZnO nanoparticle modified with BSA

    Energy Technology Data Exchange (ETDEWEB)

    Ledesma, Ana E., E-mail: anael@unse.edu.ar [CITSE-UNSE, CONICET, FCEyT, RN 9, km 1125, 4206 Santiago del Estero (Argentina); Chemes, Doly María [INQUINOA, UNT, CONICET, FBQyF, San Lorenzo 456, San Miguel de Tucumán CPA T4000ILI, Tucumán (Argentina); Frías, María de los Angeles [Laboratory of Biointerphases and Biomimetic Systems, (CITSE) National University of Santiago del Estero and CONICET, 4206, RN 9- Km 1125, Santiago del Estero (Argentina); Guauque Torres, Maria del Pilar [CITSE-UNSE, CONICET, FCEyT, RN 9, km 1125, 4206 Santiago del Estero (Argentina)

    2017-08-01

    Highlights: • The ZnO NPs have synthesized at moderate temperature and conjugated with BSA to elucidate the characteristics of best binding site in the protein cavity. • The Docking studies have successfully applied to identify the amino acids residues involved in the interaction. • The cytotoxicity of ZnO NPs and ZnO-BSA NPs and esterase-like activity of the protein have evaluated, with very promising results for medical applications. - Abstract: Nanoparticles (NP) into a biological environment are an interesting topic for diagnosis and therapy in applications for medicine or environment and the knowledge about this interaction is important from the perspective of safe use of nanomaterials. In the current study, we characterized the type of interaction and the orientation of bovine serum albumin (BSA) adsorbed on ZnO nanoparticle surfaces as a function of size, using molecular docking. To probe experimentally different theoretical hypothesis about the interaction, ZnO-NPs were prepared in aqueous solution, and then were bioconjugated with BSA. Transmission electron microscopy (TEM) and Raman spectroscopy confirm the spherical shape of NP and the irreversible adsorption of BSA on NP surface. Raman and Infrared spectroscopy (FTIR) reveal that BSA interaction with ZnO nanoparticle produced a conformational rearrangement into protein, observing changes in Tyr and Trp environment, a minor percentage of α-helix structure and a more extended chain. The fluorescence analysis demonstrated that when BSA concentration higher than 30 μM is used the signal due to the self-oligomerization of protein overlaps with the ZnO nanoparticle emission. The results predicted that the most probable interaction site is near to domain IB and IIA and ionic interactions are the major responsible for the binding. Thermal stability studies reveals that the denaturalization temperature of BSA increase from 57 °C to 65 °C in presence of ZnO NP and their esterase-like activity was

  8. Raman and Fourier transform infrared spectroscopic study of pyromorphite-vanadinite solid solutions

    Science.gov (United States)

    Solecka, Urszula; Bajda, Tomasz; Topolska, Justyna; Zelek-Pogudz, Sylwia; Manecki, Maciej

    2018-02-01

    Due to the great range of the application fields for apatites, there is a strong need to complete the data set determining the properties of these minerals. In this study, Raman and Infrared spectra of the phases from pyromorphite Pb5(PO4)3Cl - vanadinite Pb5(VO4)3Cl series were investigated. Totally, 9 samples (2 end-members and 7 solid solutions of the series) were synthesized at 25 °C and pH = 3.5, and analyzed. In the Raman and Infrared spectra of the studied Pb-apatites, the bands typical for the vibrations in the PO4 and the VO4 tetrahedra appeared. The bands attributed to the stretching vibrations (ν1, ν3) occurred in the 1050-910 cm- 1 and 830-720 cm- 1 regions, whereas the bending vibrations (ν2, ν4) were visible at the 580-540 cm- 1, 430-380 cm- 1 and 370-290 cm- 1 range. The position of the bands depended on the P/(P + V) ratio in the analyzed solid, since there are differences in the ionic radii and the atomic mass of P5 + and V5 +, which affect the bong lengths, bond forces and the banding energies of the substituting tetrahedra. The analysis allowed observing gradual shifts of the bands caused by the replacement of phosphorous with vanadium in the studied phases. The positions and the intensities of selected bands are proposed to serve as a semi-quantitative estimation of the chemical composition of the phases from the pyromorphite - vanadinite series.

  9. Evaluation of the physicochemical properties of liposomes as potential carriers of anticancer drugs: spectroscopic study

    Energy Technology Data Exchange (ETDEWEB)

    Pentak, Danuta, E-mail: danuta.pentak@us.edu.pl [University of Silesia, Department of Materials Chemistry and Chemical Technology, Institute of Chemistry (Poland)

    2016-05-15

    Vesicle size and composition are a critical parameter for determining the circulation half-life of liposomes. Size influences the degree of drug encapsulation in liposomes. The geometry, size, and properties of liposomes in an aqueous environment have to be described to enable potential applications of liposome systems as drug carriers. The characteristics of multiple thermotropic phase transitions are also an important consideration in liposomes used for analytical and bioanalytical purposes. The aim of this study was to evaluate the physicochemical properties of liposomes which accommodate hydrophilic and amphiphilic drugs used in cancer therapy. The studied liposomes were prepared with the involvement of the modified reverse-phase evaporation method (mREV). The prepared liposomes had a diameter of 70–150 nm. The analyzed compounds were 1-β-d-arabinofuranosylcytosine, cyclophosphamide, and ifosfamide. In literature, there is no information about simultaneous incorporation of cytarabine, ifosfamide, and cyclophosphamide, in spite of the fact that these drugs have been used for more than 30 years. A combination of the examined drugs is used in CODOX-M/IVAC therapy. CODOX-M/IVAC (cyclophosphamide, doxorubicin, high-dose methotrexate/ifosfamide, etoposide, and high-dose cytarabine) is one of the currently preferred intensive-dose chemotherapy regimens for Burkitt lymphoma (BL). The present research demonstrates the pioneering studies of incorporation of ifosfamide into liposome vesicles, location of and competition between the analyzed drugs and liposome vesicles. The applied methods were nuclear magnetic resonance (NMR), atomic force microscopy (AFM), differential scanning calorimetry (DSC).Graphical Abstract.

  10. A Spectroscopic Differential Reflectometry Study of (100), (110), (111), (311), and (511) Silicon Surfaces

    Science.gov (United States)

    1990-12-06

    and near the interface (12-14); intrinsic film stress which also changes near the interface (15,16); All of these studies indicate that the Si-SiO 2...dominates the kinetics. This has been tentatively attributed to the lower stress in oxide grown on the (111) surface (3), thereby enabling more rapid...Handbook of Optical Constants of Solids Acedemic Press, Orlando, FL (1985). 24. D.E. Aspnes and A.A Studna, Phys. Rev. B., 27, 875 (1983). 25. E

  11. FT-IR spectroscopic analysis for studying Clostridium cell response to conversion of enzymatically hydrolyzed hay

    Science.gov (United States)

    Grube, Mara; Gavare, Marita; Nescerecka, Alina; Tihomirova, Kristina; Mezule, Linda; Juhna, Talis

    2013-07-01

    Grass hay is one of assailable cellulose containing non-food agricultural wastes that can be used as a carbohydrate source by microorganisms producing biofuels. In this study three Clostridium strains Clostridium acetobutylicum, Clostridium beijerinckii and Clostridium tetanomorphum, capable of producing acetone, butanol and ethanol (ABE) were adapted to convert enzymatically hydrolyzed hay used as a growth media additive. The results of growth curves, substrate degradation kinetics and FT-IR analyses of bacterial biomass macromolecular composition showed diverse strain-specific cell response to the growth medium composition.

  12. Raman Spectroscopic Study of the Vapour Phase of 1-Methylimidazolium Ethanoate, a Protic Ionic Liquid

    DEFF Research Database (Denmark)

    Berg, Rolf W.; Canongia Lopes, Jose N.; Ferreira, Rui

    2010-01-01

    The gas phase over the ionic liquid 1-methylimidazolium ethanoate, [Hmim][O2CCH3], was studied by means of Raman spectroscopy. Raman spectra are presented, the species in the gas phase are identified, and their bands are assigned. The results are interpreted using ab initio quantum mechanical cal...... calculations that also predict vibrational spectra. The obtained data reinforce a previous interpretation, based on FT-ICR mass spectrometric data, that the vapor phase over [Hmim][O2CCH3] consists predominantly of two neutral molecules, monomeric ethanoic acid and 1-methylimidazole....

  13. Structural and spectroscopic study of mechanically synthesized SnO{sub 2} nanostructures

    Energy Technology Data Exchange (ETDEWEB)

    Vij, Ankush, E-mail: vij-anx@yahoo.com [Amity School of Applied Sciences, Amity University Haryana, Gurgaon (India); Kumar, Ravi [Centre for Materials Science and Engineering, National Institute of Technology Hamirpur-177005 (India); Presently at Beant College of Engineering and Technology, Gurdaspur-143521 (India)

    2016-05-23

    We report the single step synthesis of SnO{sub 2} nanostructures using high energy mechanical attrition method. X-ray diffraction (XRD) pattern reveals the single phase rutile structure with appreciable broadening of diffraction peaks, which is a signature of nanostructure formation. The average crystallite size of SnO{sub 2} nanostructures has been calculated to be ~15 nm. The micro-Raman study reveals the shifting of A{sub 1g} Raman mode towards lower wave number, which is correlated with the nanostructure formation.

  14. STUDY OF INTERACTION OF DRUGS WITH BODY-ALIKE MACROMOLECULE (POLYVINYLPYRROLIDONE BY ULTRA VIOLET SPECTROSCOPIC METHOD

    Directory of Open Access Journals (Sweden)

    AKHTAR SAEED

    2006-01-01

    Full Text Available UV-visible spectrophotometric technique was used to study the interaction of polyvinylpyrrolidone (PVP with co-solutes: phenol, benzoic acid, sodium benzoate, salicylic acid and acetyl salicylic acid in aqueous medium. Changes in the absorption spectra of the co-solutes were observed in the presence of PVP from 200 to 210 nm. The changes were attributed to interaction of PVP molecules with the co-solute molecules. As the concentration of the co-solute increased, a red shift in the bands was observed indicating an increase in interaction between PVP and the co-solute.

  15. Moessbauer Spectroscopic Study of a Mural Painting from Morgadal Grande, Mexico

    Energy Technology Data Exchange (ETDEWEB)

    Kuno, A.; Matsuo, M. [University of Tokyo, Graduate School of Arts and Sciences (Japan); Soto, A. Pascual [Universidad Nacional Autonoma de Mexico, Instituto de Investigaciones Esteticas (Mexico); Tsukamoto, K. [Escuela Nacional de Antropologia e Historia (Mexico)

    2004-12-15

    In this study, {sup 57}Fe Moessbauer spectroscopy has been applied to fragments of a mural painting excavated at Morgadal Grande, Mexico, to characterize the pigments used. A sextet attributable to hematite ({alpha}-Fe{sub 2}O{sub 3}) was clearly detected in the red fragments. The spectra of orange fragments showed a doublet attributable to paramagnetic high-spin Fe{sup 3+}, which presumably originates from goethite ({alpha}-FeOOH) exhibiting superparamagnetic relaxation due to its small particle size. The blue fragments contained little iron. The scattered X-ray Moessbauer spectra revealed that the thickness of the pigments was larger than 20 {mu}m.

  16. {sup 11}B-NMR spectroscopic study on the interaction of epinephrine and p-BPA

    Energy Technology Data Exchange (ETDEWEB)

    Ichihara, K.; Yoshino, K. [Shinshu Univ., Department of Chemistry, Matsumoto, Nagano (Japan)

    2000-10-01

    It is studied that p-BPA (p-bronophenylalanine) which formed complex with catechol functional group has interaction with epinephrine by {sup 11}B-NMR. Two {sup 11}B-NMR resonance signals were observed at pH 7.0. The signal at 29.6 ppm is assigned to p-BPA and at 10.8 ppm is assigned to that of complex. We can determine complex formation constants (logK') in various pH. (author)

  17. Raman spectroscopic study of the mineral composition of cirratulid tubes (Annelida, Polychaeta).

    Science.gov (United States)

    Taylor, Paul D; Vinn, Olev; Kudryavtsev, Anatoliy; Schopf, J William

    2010-09-01

    Raman spectroscopy was used to determine the mineralogical composition of the calcareous tubes of three species belonging to the family Cirratulidae. In all three cases, the tubes were found to be aragonitic, confirming previous inferences based on EDX and thin section studies, and corroborated by new EDX analyses revealing the presence of Sr but no Mg. Biomineralization in cirratulids is first recorded in the Oligocene epoch, at a time of aragonite seas. Similarly, the mineralogies of the earliest skeletons matched seawater chemistry in three other polychaete groups that independently evolved calcareous skeletons. Crown Copyright 2010. Published by Elsevier Inc. All rights reserved.

  18. Raman spectroscopic study of oxidation of aniline and N-methylaniline with dichromate

    Science.gov (United States)

    Mažeikienė, Regina; Niaura, Gediminas; Malinauskas, Albertas

    2017-07-01

    Chemical oxidative polymerization of aniline and N-methylaniline was studied with in situ time-resolved near-infrared (785 nm excitation wavelength) Raman spectroscopy. As an oxidant, dichromate anion at a molar ratio of 1:4.7 (oxidant to monomer) has been used. The results obtained have been analysed both in terms of kinetics, and changes in molecular structure. It has been shown that different features of reaction products possess different kinetic behavior. For aniline as a monomer, the relative content of reduced molecular fragments of the reaction product increases somewhat faster than that of oxidized products. For N-methylaniline, no remarkable differences have been found.

  19. Experimental study of an oxygen plasma cutting torch: I. Spectroscopic analysis of the plasma jet

    Science.gov (United States)

    Girard, L.; Teulet, Ph; Razafinimanana, M.; Gleizes, A.; Camy-Peyret, F.; Baillot, E.; Richard, F.

    2006-04-01

    An experimental study of the oxygen plasma jet of an OCP 150 cutting torch marketed by Air Liquide is presented. A fast CCD camera is used to visualize the shock wave geometry at the nozzle exit. Optical emission spectroscopy techniques are used to determine the temperature, the electron number density, the pressure and the fraction of nitrogen in the plasma jet between the nozzle exit and the anode. Measurements are performed in a real cutting configuration and compared with the results of a rotating anode device. The influence of several cutting parameters (voltage, torch velocity and plasma producing gas injection pressure) on the macroscopic properties of the arc is dealt with.

  20. A review of Fourier-transform Raman spectroscopic studies on polymers

    Science.gov (United States)

    Maddams, W. F.

    1994-10-01

    The published work on the FT-Raman spectra of polymers other than elastomers is reviewed and assessed. Experimental techniques, including sampling procedures, measurements at elevated temperatures and microscope accessories are considered first, followed by the scope for quantitative measurements. The survey of published work on polymers is arranged into the subdivisions hydrocarbon polymers, polyamides and polyimides, poly(aryl ether ketone) and poly(aryl ether ether ketone) and the corresponding sulphones, halogenated polymers, highly conjugated polymers, various other polymers, polymerization kinetic studies and thin polymer films.

  1. High dispersion spectroscopic observations of Venus near superior conjunction. IV - Results for the carbon dioxide bands in the IV-N photographic region

    Science.gov (United States)

    Young, L. D. G.; Schorn, R. A. J.; Young, A. T.

    1980-01-01

    Phase curves for the CO2 bands at 7883, 7820, and 8689 A are presented. While the weaker bands at 7820 and 7883 A show a definite 'inverse phase effect,' the band at 8689 A shows a more normal phase curve; it also exhibited much larger day-to-day variations in the CO2 abundance near superior conjunction in 1971. Because the variation of the phase curves with band strength is comparable to temporal variations on Venus, simultaneous observations of strong and weak bands are still needed to determine the dependence on band strength accurately.

  2. Spectroscopic study of energetic helium-ion irradiation effects on nuclear graphite tiles

    Energy Technology Data Exchange (ETDEWEB)

    Kim, Do Wan; Lee, K.W. [Department of Physics, Korea University, Seoul 136-713 (Korea, Republic of); Choi, D.M.; Noh, S.J.; Kim, H.S. [Department of Applied Physics, Dankook University, Yongin 448-701 (Korea, Republic of); Lee, Cheol Eui, E-mail: rscel@korea.ac.kr [Department of Physics, Korea University, Seoul 136-713 (Korea, Republic of)

    2016-02-01

    Highlights: • Energetic helium-ion irradiation on nuclear graphite tiles studied for plasma facing components. • XPS reveals recrystallization at low dose irradiation and DLC sites at higher doses. • Raman spectroscopy reveals increasing diamond-like defects and structural deformation. • Average inter-defect distance obtained as a function of irradiation dose from Raman intensities. - Abstract: Helium ion-irradiation effects on the nuclear graphite tiles were studied in order to understand the structural modifications and damages that can be produced by fusion reaction in tokamaks. The surface morphological changes due to increasing dose of the irradiation were examined by the field-effect scanning electron microscopy, and X-ray photoelectron spectroscopy elucidated the changes in the shallow surface bonding configurations caused by the energetic irradiation. Raman spectroscopy revealed the structural defects and diamond-like carbon sites that increased with increasing irradiation dose, and the average inter-defect distance was found from the Raman peak intensities as a function of the irradiation dose.

  3. Solid-state NMR spectroscopic study of phosphate sorption mechanisms on aluminum (Hydr)oxides.

    Science.gov (United States)

    Li, Wei; Feng, Xionghan; Yan, Yupeng; Sparks, Donald L; Phillips, Brian L

    2013-08-06

    Sorption reactions occurring at mineral/water interfaces are of fundamental importance in controlling the sequestration and bioavailability of nutrients and pollutants in aqueous environments. To advance the understanding of sorption reactions, development of new methodology is required. In this study, we applied novel (31)P solid-state nuclear magnetic resonance (NMR) spectroscopy to investigate the mechanism of phosphate sorption on aluminum hydroxides under different environmental conditions, including pH (4-10), concentration (0.1-10 mM), ionic strength (0.001-0.5 M), and reaction time (15 min-22 days). Under these conditions, the NMR results suggest formation of bidentate binuclear inner-sphere surface complexes was the dominant mechanism. However, it was found that surface wetting caused a small difference. A small amount (phosphate sorption not only on the macroscopic sorption capacity but also on their (31)P NMR spectra. Very similar NMR peaks were observed for phosphate sorbed to gibbsite and bayerite, whereas the spectra for phosphate adsorbed to boehmite, corundum, and γ-alumina were significantly different. All of these measurements reveal that NMR spectroscopy is a useful analytical tool for studying phosphorus chemistry at environmental interfaces.

  4. Vibrational spectroscopic analysis, molecular dynamics simulations and molecular docking study of 5-nitro-2-phenoxymethyl benzimidazole

    Science.gov (United States)

    Menon, Vidya V.; Foto, Egemen; Mary, Y. Sheena; Karatas, Esin; Panicker, C. Yohannan; Yalcin, Gözde; Armaković, Stevan; Armaković, Sanja J.; Van Alsenoy, C.; Yildiz, Ilkay

    2017-02-01

    FT-IR and FT-Raman spectra of 5-nitro-2-phenoxymethylbenzimidazole were recorded and analyzed theoretically and experimentally. The splitting of Nsbnd H stretching mode in the IR spectrum with a red shift from the calculated value indicates the weakening of the NH bond. The theoretical calculations give the phenyl ring breathing modes at 999 cm-1 for mono substituted benzene ring and at 1040 cm-1 for tri-substituted benzene ring. The theoretical NMR chemical shifts are in agreement with the experimental chemical shifts. The most reactive sites for electrophilic and nucleophilic attack are predicted from the MEP analysis. HOMO of π nature is delocalized over the entire molecule whereas the LUMO is located over the complete molecule except mono-substituted phenyl ring and oxygen atom. Reactive sites of the title molecule have been located with the help of ALIE surfaces and Fukui functions. In order to determine locations prone to autoxidation and locations interesting for starting of degradation, bond dissociation energies have been calculated for all single acyclic bonds. For the determination of atoms with pronounced interactions with water we have calculated radial distribution functions obtained after molecular dynamics simulations. The calculated first hyperpolarizability of the title compound is 58.03 times that of standard nonlinear optical material urea. The substrate binding site interactions of the title compound with Topo II enzyme is reported by using molecular docking study. Biological activity studies show that the title compound can be leaded for developing new anticancer agents.

  5. Crystalline and Spectroscopic Experimental Study of the Dinitromesithylen (DNM) Compared with the Theoretical Results

    Science.gov (United States)

    Brihi, O.; Medjroubi, M. L.; Hamdouni, N.; Meinnel, J.; Boucekkine, A.; Boudjada, A.

    The aim by our group is to understand the behaviour of the grouping methyl starting from the study of molecules having a great symmetry. In this part of work, it is had the crystalline structure of the dinitromesitylen (DNM) who is solved starting from the diffraction of x-rays starting from a monocrystal at the ambient temperature. Parallel to the experimental study, we undertook theoretical calculations conformation of the insulated molecule of DNM by using the methods of the DFT (Density Functional Theory).Calculations of optimization of the molecular conformation of the DNM by using the chain of program GAUSSIAN03 and functional MPW1PW91, B3LYP level with the 6-311G and LANL2DZ bases gave a conformation Cs with results very close to the experiment for the lengths and the angles of bond. The computation results obtained starting from the base set (6-311G) and functional MPW1PW91 give for the conformation of Dinitromesitylen (DNM) a good agreement of about a 1.9% for the lengths of bond and 1.2% for the angles of bond compared with the results of the diffraction of x-rays. Calculations of Raman and infra-red spectroscopy undertaken starting from the results of optimization by using same functional MPW1PW91 and B3LYP and the sets of bases 6-311G LanL2DZ led to the values of frequencies very close to the experimental results.

  6. Experimental and theoretical spectroscopic studies of anticancer drug rosmarinic acid using HF and density functional theory

    Science.gov (United States)

    Mariappan, G.; Sundaraganesan, N.; Manoharan, S.

    2012-11-01

    In this work, we reported a combined experimental and theoretical study on molecular structure, vibrational spectra and NBO analysis of anticancer drug of rosmarinic acid. The optimized molecular structure, atomic charges, vibrational frequencies, natural bond orbital analysis and ultraviolet-visible spectral interpretation of rosmarinic acid have been studied by performing HF and DFT/B3LYP/6-31G(d,p) level of theory. The FT-IR (solid and solution phase), FT-Raman (solid phase) spectra were recorded in the region 4000-400 and 3500-50 cm-1, respectively. The UV-Visible absorption spectra of the compound that dissolved in ethanol were recorded in the range of 200-800 nm. The scaled wavenumbers are compared with the experimental values. The difference between the observed and scaled wavenumber values of most of the fundamentals is very small. 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), frontier molecular orbitals (FMO) analysis were investigated using theoretical calculations.

  7. Surface enhanced Raman spectroscopic studies on aspirin : An experimental and theoretical approach

    Science.gov (United States)

    Premkumar, R.; Premkumar, S.; Rekha, T. N.; Parameswari, A.; Mathavan, T.; Benial, A. Milton Franklin

    2016-05-01

    Surface enhanced Raman scattering (SERS) studies on aspirin molecule adsorbed on silver nanoparticles (AgNPs) were investigated by experimental and density functional theory approach. The AgNPs were synthesized by the solution-combustion method and characterized by the X-ray diffraction and high resolution-transmission electron microscopy techniques. The averaged particle size of synthesized AgNPs was calculated as ˜55 nm. The normal Raman spectrum (nRs) and SERS spectrum of the aspirin were recorded. The molecular structure of the aspirin and aspirin adsorbed on silver cluster were optimized by the DFT/ B3PW91 method with LanL2DZ basis set. The vibrational frequencies were calculated and assigned on the basis of potential energy distribution calculation. The calculated nRs and SERS frequencies were correlated well with the observed frequencies. The flat-on orientation was predicted from the nRs and SERS spectra, when the aspirin adsorbed on the AgNPs. Hence, the present studies lead to the understanding of adsorption process of aspirin on the AgNPs, which paves the way for biomedical applications.

  8. Conductance deep-level transient spectroscopic study of anomalous hole trap in GaAs MESFETs

    Science.gov (United States)

    Balakrishnan, V. R.; Kumar, Vikram; Ghosh, Subhasis

    1998-10-01

    The anomalous `hole' trap like peaks observed in conductance DLTS spectra of GaAs MESFETs have been previously studied and have been associated with surface states present in the ungated regions at the GaAs-passivant interface. Besides these peaks, the conductance DLTS study of thermal emission and capture by these interface traps also indicates the presence of an associated surface conducting layer. These results show that electrons from this thin conducting layer interact with the interface states giving rise to a temperature-dependent surface leakage current when the Schottky gate is reverse biased with respect to the source and/or drain. This surface current affects both the capture and the emission processes of the interface traps. From the conductance DLTS measurements on GaAs MESFETs passivated with 0268-1242/13/10/007/img6 films, we have extracted a characteristic thermal activation energy of 0.43 eV for the interface electron traps, in both of these modes. A two-dimensional interface state band model has been used to explain our experimental results reported in this work.

  9. Surface enhanced Raman spectroscopic studies on aspirin : An experimental and theoretical approach

    Energy Technology Data Exchange (ETDEWEB)

    Premkumar, R.; Premkumar, S.; Parameswari, A.; Mathavan, T.; Benial, A. Milton Franklin, E-mail: miltonfranklin@yahoo.com [Department of Physics, N.M.S.S.V.N College, Madurai-625019, Tamilnadu, India. (India); Rekha, T. N. [PG and Research Department of Physics, Lady Doak College, Madurai-625 002, Tamilnadu, India. (India)

    2016-05-06

    Surface enhanced Raman scattering (SERS) studies on aspirin molecule adsorbed on silver nanoparticles (AgNPs) were investigated by experimental and density functional theory approach. The AgNPs were synthesized by the solution-combustion method and characterized by the X-ray diffraction and high resolution-transmission electron microscopy techniques. The averaged particle size of synthesized AgNPs was calculated as ∼55 nm. The normal Raman spectrum (nRs) and SERS spectrum of the aspirin were recorded. The molecular structure of the aspirin and aspirin adsorbed on silver cluster were optimized by the DFT/ B3PW91 method with LanL2DZ basis set. The vibrational frequencies were calculated and assigned on the basis of potential energy distribution calculation. The calculated nRs and SERS frequencies were correlated well with the observed frequencies. The flat-on orientation was predicted from the nRs and SERS spectra, when the aspirin adsorbed on the AgNPs. Hence, the present studies lead to the understanding of adsorption process of aspirin on the AgNPs, which paves the way for biomedical applications.

  10. Porous silica supports for micro-Raman spectroscopic studies of individual living cells

    Science.gov (United States)

    Cristini-Robbe, O.; Raulin, K.; Dubart, F.; Bernard, R.; Kinowski, C.; Damene, N.; El Yazidi, I.; Boed, A.; Turrell, S.

    2013-10-01

    A work was undertaken to explore the possibility of using porous silica gels as support materials for in vitro studies of individual living cells. Accordingly, tetra methyl orthosilicate-derived silica xerogels were prepared and tested as substrates for human breast adenocarcinoma MCF-7 cells. Micro-Raman spectra and BET measurements were used to determine the effect of sol-pH and autoclave sterilization on the substrate. MCF-7 cells were then seeded and grown on the resulting silica gels. Combined techniques show that (a) sol-pH affects substrate porosity and (b) autoclave conditions affect only the substrate surface thus increasing the surface porosity. Micro-Raman spectra of in situ grown MCF-7 cells indicate that they proliferate well on these xerogel surfaces with a preference for base-catalyzed substrates and that the surface morphology of supports can have a definite effect on the adherence and on the life time of human cells. Spectral evolutions observed for cells over a period of 48 h have made it possible to show that these substrates enable the easy maintenance of cell viability for over 36 h and that micro-Raman techniques make it possible to study individual cells and to characterize evolutional changes at different stages of their life-times. Results point to these new porous silica supports as promising substrates for rapid screening of drug toxicity.

  11. Thermodynamic and spectroscopic studies of alanine and phenylalanine in aqueous β-cyclodextrin solutions

    Directory of Open Access Journals (Sweden)

    Anwar Ali

    2017-01-01

    Full Text Available Ultrasonic speed, u and density, ρ have been measured for dl-alanine (Ala and l-phenylalanine (Phe in aqueous β-cyclodextrin (β-CD at 298.15, 303.15, 308.15, and 313.15 K. The complexation of Ala and Phe with β-CD has been studied by means of UV–vis and thermodynamic (ultrasonic speed and density studies. Using the measured ultrasonic speed and density data the apparent molar compressibility (κS,φ, apparent molar volume (Vφ, limiting apparent molar compressibility (κS,φ0, limiting apparent molar volume (Vφ0, their constants (SK and Sv, and hydration number (nH have been obtained. The positive values of transfer properties at infinite dilution for Ala and Phe in β-CD is the outcome of the balance between released water molecules from β-CD cavity and hydrophobic groups of Ala and Phe that enter into the macrocycle β-CD cavity. The experimental results have also been discussed on the basis of UV–vis absorbance. The results indicate the formation of a more stable host–guest complex between Phe-β-CD than between Ala-β-CD.

  12. Microstructural and Photoacoustic Infrared Spectroscopic Studies of Human Cortical Bone with Osteogenesis Imperfecta

    Science.gov (United States)

    Gu, Chunju; Katti, Dinesh R.; Katti, Kalpana S.

    2016-04-01

    The molecular basis of bone disease osteogenesis imperfecta (OI) and the mineralization of hydroxyapatite in OI bone have been of significant research interest. To further investigate the mechanism of OI disease and bone mineralization, Fourier transform infrared spectroscopy (FTIR), scanning electron microscopy, and x-ray diffraction (XRD) are used in the present study to describe the structural and compositional differences between OI and healthy bone. OI bone exhibits more porous, fibrous features, abnormal collagen fibrils, and abnormal mineral deposits. Likewise, photoacoustic-FTIR experiments indicate an aberrant collagen structure and an altered mineral structure in OI. In contrast, there is neither significant difference in the non-collagenous proteins (NCPs) composition observed nor apparent change in the crystal structure between OI and healthy bone minerals as shown in XRD and energy-dispersive x-ray spectroscopy (EDS) results. This observation indicates that the biomineralization process is more controlled by the bone cells and non-collagenous phosphorylated proteins. The present study also confirms that there is an orientational influence on the stoichiometry of the mineral in OI bone. Also, a larger volume of the hydrated layer in the transverse plane than the longitudinal plane of the mineral crystal structure is proposed. The appearance of a new C-S band in the FTIR spectra in OI bone suggests the substitution of glycine by cysteine in collagen molecules or/and an increased amount of cysteine-rich osteonectin that relates to mineral nucleation and mineral crystal formation.

  13. DNA binding affinity of a macrocyclic copper(II) complex: Spectroscopic and molecular docking studies.

    Science.gov (United States)

    Shahabadi, Nahid; Hakimi, Mohammad; Morovati, Teimoor; Fatahi, Navid

    2017-08-03

    The interaction of a novel macrocyclic copper(II) complex, ([CuL(ClO 4 ) 2 ] that L is 1,3,6,10,12,15-hexaazatricyclo[13.3.1.1 6,10 ]eicosane) with calf thymus DNA (ct-DNA) was investigated by various physicochemical techniques and molecular docking at simulated physiological conditions (pH = 7.4). The absorption spectra of the Cu(II) complex with ct-DNA showed a marked hyperchroism with 10 nm blue shift. The intrinsic binding constant (K b ) was determined as 1.25 × 10 4 M -1 , which is more in keeping with the groove binding with DNA. Furthermore, competitive fluorimetric studies with Hoechst33258 have shown that Cu(II) complex exhibits the ability to displace the ct-DNA-bound Hoechst33258 indicating that it binds to ct-DNA in strong competition with Hoechst33258 for the groove binding. Also, no change in the relative viscosity of ct-DNA and fluorescence intensity of ct-DNA-MB complex in the present of Cu(II) complex is another evidence to groove binding. The thermodynamic parameters are calculated by van't Hoff equation, which demonstrated that hydrogen bonds and van der Waals interactions played major roles in the binding reaction. The experimental results were in agreement with the results obtained via molecular docking study.

  14. Investigations on spectroscopic, dielectric and optical studies in 3-hydroxypyridinium 4-nitrobenzoate crystals

    Science.gov (United States)

    Balaji, J.; Prabu, S.; Sajan, D.; Srinivasan, P.

    2017-06-01

    An organic crystal of 3-Hydroxypyridinium 4-nitrobenzoate (3HPNB) of size 3 × 9 × 3 mm3 has been grown by the slow evaporation technique at room temperature. The cell parameters for the grown crystal were confirmed using X-ray diffraction method. FTIR, FTRaman and 1H NMR spectral studies were carried out to confirm the functional groups present in 3HPNB. The theoretical factor group analysis of 3HPNB predicts the total number of the vibrational mode exhibited by the molecule. Thermogravimetric analysis reveals the melting point of 3HPNB. The observed UV cut-off wavelength 387 nm of the grown crystal confirms the suitability of this material for optical applications. The dielectric constant and dielectric loss of 3HPNB establishes the normal dielectric behaviour. The mechanical study for the sample was carried out. The first order hyperpolarizability and energies of HOMO-LUMO are also reported. Emission of green light and low value of second harmonic conversion efficiency of the sample of 3HPNB in Kurtz and Perry method reveals the suitability of the crystal for NLO applications.

  15. Spectroscopic studies on the interaction of DNA with the copper complexes of NSAIDs lornoxicam and isoxicam.

    Science.gov (United States)

    Goswami, Sathi; Ray, Suhita; Sarkar, Munna

    2016-12-01

    Non Steroidal Anti-inflammatory Drugs (NSAIDs) form the most common class of anti-inflammatory and analgesic agents. They also show anticancer properties for which they exert their effects by interacting at the protein but not at the genomic level. This is because most NSAIDs are anions at physiological pH, which prohibit their approach to the polyanionic DNA backbone. Complexing NSAIDs with bioactive metal like copper obliterates this disadvantage. Here, copper complexes of two oxicam NSAIDs, Lornoxicam (Lx) and Isoxicam (Isx) have been chosen to study their interaction with calf thymus (ct) DNA and have been synthesized as per reported protocols. UV-vis absorption showed that DNA binding to Cu(II)-Lx complex alters the absorption spectra indicating changes in the electronic environment of the complex, whereas, for Cu(II)-Isx there was only small changes. Hence, UV-vis absorption was used to determine the binding constant, stoichiometry and thermodynamic parameters of Cu(II)-Lx. However, UV-melting studies and CD difference spectra showed that both Cu(II)-Lx and Cu(II)-Isx can interact with the DNA backbone albeit with different binding modes. The probable binding mode was determined by kinetics of EtBr displacement and viscosity measurements. Our results point to an intercalative mode of binding for Cu(II)-Lx and external groove binding for Cu(II)-Isx. Copyright © 2016 Elsevier B.V. All rights reserved.

  16. Methyl-triclosan binding to human serum albumin: multi-spectroscopic study and visualized molecular simulation.

    Science.gov (United States)

    Lv, Wenjuan; Chen, Yonglei; Li, Dayong; Chen, Xingguo; Leszczynski, Jerzy

    2013-10-01

    Methyl-triclosan (MTCS), a transformation product and metabolite of triclosan, has been widely spread in environment through the daily use of triclosan which is a commonly used anti-bacterial and anti-fungal substance in consumer products. Once entering human body, MTCS could affect the conformation of human serum albumin (HSA) by forming MTCS-HSA complex and alter function of protein and endocrine in human body. To evaluate the potential toxicity of MTCS, the binding mechanism of HSA with MTCS was investigated by UV-vis absorption, circular dichroism and Fourier transform infrared spectroscopy. Binding constants, thermodynamic parameters, the binding forces and the specific binding site were studied in detail. Binding constant at room tempreture (T = 298K) is 6.32 × 10(3)L mol(-1); ΔH(0), ΔS(0) and ΔG(0) were 22.48 kJ mol(-1), 148.16 J mol(-1)K(-1) and -21.68 kJ mol(-1), respectively. The results showed that the interactions between MTCS and HSA are mainly hydrophobic forces. The effects of MTCS on HSA conformation were also discussed. The binding distance (r = 1.2 nm) for MTCS-HSA system was calculated by the efficiency of fluorescence resonance energy transfer. The visualized binding details were also exhibited by molecular modeling method and the results could agree well with that from the experimental study. Copyright © 2013 Elsevier Ltd. All rights reserved.

  17. Spectroscopic characterization and docking studies of ZnO nanoparticle modified with BSA

    Science.gov (United States)

    Ledesma, Ana E.; Chemes, Doly María; Frías, María de los Angeles; Guauque Torres, Maria del Pilar

    2017-08-01

    Nanoparticles (NP) into a biological environment are an interesting topic for diagnosis and therapy in applications for medicine or environment and the knowledge about this interaction is important from the perspective of safe use of nanomaterials. In the current study, we characterized the type of interaction and the orientation of bovine serum albumin (BSA) adsorbed on ZnO nanoparticle surfaces as a function of size, using molecular docking. To probe experimentally different theoretical hypothesis about the interaction, ZnO-NPs were prepared in aqueous solution, and then were bioconjugated with BSA. Transmission electron microscopy (TEM) and Raman spectroscopy confirm the spherical shape of NP and the irreversible adsorption of BSA on NP surface. Raman and Infrared spectroscopy (FTIR) reveal that BSA interaction with ZnO nanoparticle produced a conformational rearrangement into protein, observing changes in Tyr and Trp environment, a minor percentage of α-helix structure and a more extended chain. The fluorescence analysis demonstrated that when BSA concentration higher than 30 μM is used the signal due to the self-oligomerization of protein overlaps with the ZnO nanoparticle emission. The results predicted that the most probable interaction site is near to domain IB and IIA and ionic interactions are the major responsible for the binding. Thermal stability studies reveals that the denaturalization temperature of BSA increase from 57 °C to 65 °C in presence of ZnO NP and their esterase-like activity was improved.

  18. Synthesis, spectroscopic and radical scavenging studies of palladium(II)-hydrazide complexes

    Science.gov (United States)

    Ain, Qurrat Ul; Ashiq, Uzma; Jamal, Rifat Ara; Mahrooof-Tahir, Mohammad

    2013-11-01

    In present study, a series of palladium(II) complexes with biologically active hydrazide ligands have been synthesized, characterized and screened for their antioxidant (superoxide and DPPH radical scavenging) properties. Spectral studies (FT-IR, EI-mass, 13C and 1H NMR spectroscopy) and physico-chemical measurements including elemental analysis, magnetic susceptibility and conductivity measurements represented square planar structure for all complexes. Substituted and unsubstituted benzohydrazides (1-4) have shown monodentate behavior forming complexes of general formula [PdL2Cl2]. However, pyridinecarbohydrazides (5 and 6) were coordinated in bidentate fashion of [PdLCl2] general formula producing stable five-membered chelate ring. All palladium complexes were found to be considerably more potent inhibitors of DPPH free radical compared to free hydrazides. These complexes are even stronger DPPH scavengers than standard antioxidant propyl gallate. The complexes have also shown good superoxide scavenging ability compared to inactive free hydrazides, however complexes are weaker superoxide scavengers than ascorbic acid, a standard superoxide inhibitor. An interesting structure activity relationship has been evaluated.

  19. Vibrational spectroscopic, structural and nonlinear optical activity studies on 6-aminonicotinamide: A DFT approach

    Science.gov (United States)

    Asath, R. Mohamed; Premkumar, S.; Rekha, T. N.; Jawahar, A.; Mathavan, T.; Benial, A. Milton Franklin

    2016-05-01

    The conformational analysis was carried out for 6-aminonicotinamide (ANA) using potential energy surface scan method and the most stable optimized conformer was predicted. The theoretical vibrational frequencies were calculated for the optimized geometry using DFT/B3LYP cc-pVQZ basis set by Gaussian 09 Program. The vibrational frequencies were assigned on the basis of potential energy distribution calculation using VEDA 4.0 program. The Mulliken atomic charge values were calculated. In the Frontier molecular orbitals analysis, the molecular reactivity, kinetic stability, intermolecular charge transfer studies and the related molecular properties were calculated. The ultraviolet-visible spectrum was simulated for both in the gas phase and liquid phase (ethanol) and the л to л* electronic transition was predicted. The nonlinear optical (NLO) activity was studied by means of the first order hyperpolarizability value, which was 8.61 times greater than the urea and the natural bond orbital analysis was also performed to confirm the NLO activity of the molecule. Hence, the ANA molecule is a promising candidate for the NLO materials.

  20. Vibrational spectroscopic, structural and nonlinear optical activity studies on 6-aminonicotinamide: A DFT approach

    Energy Technology Data Exchange (ETDEWEB)

    Asath, R. Mohamed; Premkumar, S.; Mathavan, T.; Benial, A. Milton Franklin, E-mail: miltonfranklin@yahoo.com [Department of Physics, N.M.S.S.V.N College, Madurai-625019, Tamilnadu (India); Rekha, T. N. [PG & Research Department of Physics, Lady Doak College, Madurai 625002, Tamilnadu (India); Jawahar, A. [Department of Chemistry, N.M.S.S.V.N College, Madurai-625019, Tamilnadu (India)

    2016-05-23

    The conformational analysis was carried out for 6-aminonicotinamide (ANA) using potential energy surface scan method and the most stable optimized conformer was predicted. The theoretical vibrational frequencies were calculated for the optimized geometry using DFT/B3LYP cc-pVQZ basis set by Gaussian 09 Program. The vibrational frequencies were assigned on the basis of potential energy distribution calculation using VEDA 4.0 program. The Mulliken atomic charge values were calculated. In the Frontier molecular orbitals analysis, the molecular reactivity, kinetic stability, intermolecular charge transfer studies and the related molecular properties were calculated. The ultraviolet-visible spectrum was simulated for both in the gas phase and liquid phase (ethanol) and the π to π* electronic transition was predicted. The nonlinear optical (NLO) activity was studied by means of the first order hyperpolarizability value, which was 8.61 times greater than the urea and the natural bond orbital analysis was also performed to confirm the NLO activity of the molecule. Hence, the ANA molecule is a promising candidate for the NLO materials.

  1. Vibrational spectroscopic analysis of aluminum phthalocyanine chloride. experimental and DFT study

    Energy Technology Data Exchange (ETDEWEB)

    Soliman, I.M., E-mail: solidhima@gmail.com [Physics Department, Faculty of Science, Ain Shams University, Abbasia, Cairo (Egypt); El-Nahass, M.M. [Physics Department, Faculty of Education, Ain Shams University, Roxy, Cairo (Egypt); Eid, Kh.M. [Physics Department, Faculty of Education, Ain Shams University, Roxy, Cairo (Egypt); Physics department, Bukairiayh for Sciences & Arts, Quassim University, Quassim (Saudi Arabia); Ammar, H.Y. [Physics Department, Faculty of Arts and science, Najran University, Najran (Saudi Arabia)

    2016-06-15

    In this work, we report a combined experimental and theoretical study of aluminum phthalocyanine chloride (AlPcCl). The FT-IR and Raman spectra of AlPcCl were recorded and analyzed. The density functional theory (DFT) computations have been performed at B3LYP/6-31g and B3LYP/6-311g to derive equilibrium geometry, vibrational wavenumbers, intensity and NLO properties. All the observed vibrational bands have been discussed and assigned to normal mode or to combinations on the basis of our DFT calculations as a primary source of attribution and also by comparison with the previous results for similar compounds. The natural bond orbital (NBO) calculations were performed to study the atomic charge distribution of the investigated compound. The calculated results showed that dipole moment of the investigated compound was 4.68 Debye and HOMO-LUMO energy gap was 2.14 eV. The lowering of frontier orbital gap appears to be the cause of its enhanced charge transfer interaction.

  2. Kinetic and spectroscopic study of catalysts for water-gas shift and nitrogen oxide removal

    Science.gov (United States)

    Kispersky, Vincent Frederick

    Nitrogen oxides (NOx) are formed in high temperature combustion processes such as in power generation and motor vehicles. Increasingly stringent regulation of these harmful emissions continues to drive interest in developing, understanding and studying new catalytic formulations for exhaust aftertreatment. For mobile sources, predominantly heavy duty diesel engines, selective catalytic reduction (SCR) with NH3 has become the principal means of NO x abatement. An alternative technology developed, but now surpassed by SCR, is NOx Storage Reduction (NSR) catalysis. Both technologies have been studied in our laboratory and are the basis for this dissertation. We studied seven different lean NOx trap (LNT) monolith formulations for NSR ranging from 0.6 to 6.2 wt.% Pt and 4 to 20 wt.% Ba loadings on γ-Al 2O3. The noble metal component of a LNT oxidizes NO to NO 2 aiding in the storage of NO2 on the alkaline earth component. Before the storage component saturates, a reductant such as H2 is introduced into the vehicular exhaust and the stored NOx is released and reduced to N2. Once the storage component is free of NOx, reductant flow is ceased and storage is begun anew. Our research focused on understanding the effects that CO2 and H2O have on the storage capacity of the LNT over short as well as extended periods of time. We found that for high Ba loadings, CO 2 had a consistently detrimental effect on the fast NOx storage capacity (NSC), defined as the amount of NOx the catalyst can store before 1% of the inlet NOx is measured in the reactor outlet. Over long NOx storage periods, CO2 continued to inhibit storage compared to the same catalyst in CO2 free conditions. On low loadings of Ba, however, the inhibition of CO2 was significantly reduced. We found that the loading dependent characteristics of the Ba phase affected the way in which CO2 adsorbed on the storage component, which greatly affected the stability of the species on lower Ba loadings. The less stable

  3. Ultrafast vibrational spectroscopic studies on the photoionization of the α-tocopherol analogue trolox C.

    Science.gov (United States)

    Parker, Anthony W; Bisby, Roger H; Greetham, Gregory M; Kukura, Philipp; Scherer, Kathrin M; Towrie, Michael

    2014-10-23

    The initial events after photoexcitation and photoionization of α-tocopherol (vitamin E) and the analogue Trolox C have been studied by femtosecond stimulated Raman spectroscopy, transient absorption spectroscopy and time-resolved infrared spectroscopy. Using these techniques it was possible to follow the formation and decay of the excited state, neutral and radical cation radicals and the hydrated electron that are produced under the various conditions examined. α-Tocopherol and Trolox C in methanol solution appear to undergo efficient homolytic dissociation of the phenolic -OH bond to directly produce the tocopheroxyl radical. In contrast, Trolox C photochemistry in neutral aqueous solutions involves intermediate formation of a radical cation and the hydrated electron which undergo geminate recombination within 100 ps in competition with deprotonation of the radical cation. The results are discussed in relation to recently proposed mechanisms for the reaction of α-tocopherol with peroxyl radicals, which represents the best understood biological activity of this vitamin.

  4. Hydrogen bonding-assisted interaction between amitriptyline hydrochloride and hemoglobin: spectroscopic and molecular dynamics studies.

    Science.gov (United States)

    Maurya, Neha; Maurya, Jitendra Kumar; Kumari, Meena; Khan, Abbul Bashar; Dohare, Ravins; Patel, Rajan

    2017-05-01

    Herein, we have explored the interaction between amitriptyline hydrochloride (AMT) and hemoglobin (Hb), using steady-state and time-resolved fluorescence spectroscopy, UV-visible spectroscopy, and circular dichroism spectroscopy, in combination with molecular docking and molecular dynamic (MD) simulation methods. The steady-state fluorescence reveals the static quenching mechanism in the interaction system, which was further confirmed by UV-visible and time-resolved fluorescence spectroscopy. The binding constant, number of binding sites, and thermodynamic parameters viz. ΔG, ΔH, ΔS are also considered; result confirms that the binding of the AMT with Hb is a spontaneous process, involving hydrogen bonding and van der Waals interactions with a single binding site, as also confirmed by molecular docking study. Synchronous fluorescence, CD data, and MD simulation results contribute toward understanding the effect of AMT on Hb to interpret the conformational change in Hb upon binding in aqueous solution.

  5. Spectroscopic Study of Air-Broadened Nitrous Oxide in the ν_3 Band

    Science.gov (United States)

    Hashemi, Robab; Naseri, Hossein; Predoi-Cross, Adriana; Smith, Mary Ann H.; Devi, V. Malathy

    2017-06-01

    We present results of a recent analysis of laboratory spectra to determine line positions, intensities, air-broadened half-widths and pressure-induced shifts and their temperature dependences in the ν_3 fundamental band of N_2O. The spectra used in this study were recorded using the 1-m McMath-Pierce Fourier transform spectrometer while it was located at the National Solar Observatory on Kitt Peak, AZ. Multispectrum analysis software was used to retrieve the line parameters using the Voigt and speed-dependent Voigt line profiles. The line mixing coefficients were calculated using the Exponential Power Gap scaling law. Comparisons with similar published results will be presented. D. C. Benner, C. P. Rinsland, V. Malathy Devi, M. A. H. Smith, D. Atkins, JQSRT 53 (1995) 705-721.

  6. Electron Donor-Acceptor Interaction of 8-Hydroxyquinoline with Citric Acid in Different Solvents: Spectroscopic Studies

    Directory of Open Access Journals (Sweden)

    Demelash Jado

    2014-01-01

    Full Text Available Charge transfer complex formation between 8-hydroxyquinoline as the electron donor and citric acid as the electron acceptor has been studied spectrophotometrically in ethanol and methanol solvents at room temperature. Absorption band due to charge transfer complex formation was observed near 320 and 325 nm in ethanol and methanol, respectively. The stoichiometric ratio of the complex has been found 3 : 1 by using Job’s and conductometric titration methods. Benesi-Hildebrand equation has been applied to estimate the formation constant and molecular extinction coefficient. It was found that the value of formation constant was larger in ethanol than in methanol. The physical parameters, ionization potential, and standard free energy change of the formed complex were determined and evaluated in the ethanol and methanol solvents.

  7. Hetarylazopyrazolone Dyes Based on Benzothiazole and Benzimidazole Ring Systems: Synthesis, Spectroscopic Investigation, and Computational Study

    Directory of Open Access Journals (Sweden)

    Ebru Aktan

    2017-01-01

    Full Text Available In this study, the synthesized coupling component 1-(2-benzothiazolyl-3-methylpyrazol-5-one reacted with diazotised heterocyclic amines to afford six novel hetarylazopyrazolone dyes. These azo dyes based on benzothiazole and benzimidazole ring systems were characterized by spectral methods and elemental analyses. The solvatochromic behaviors of these dyes in various solvents were evaluated. The ground state geometries of the dyes were optimized using density functional theory (DFT. Solvent, acid-base, and substituent influences on the wavelength of the maximum absorption were examined in detail. Time-dependent density functional theory (TD-DFT calculations were performed to obtain the absorption spectra of the dyes in various solvents and the results compared with experimental values. Besides, frontier molecular orbitals (FMO analysis for the dyes is also described from the computational process.

  8. Spectroscopic studies of wood fossils from the Crato Formation, Cretaceous Period.

    Science.gov (United States)

    da Silva, J H; Freire, P T C; Abagaro, B T O; Silva, J A F; Saraiva, G D; de Lima, F J; Barros, O A; Bantim, R A; Saraiva, A A F; Viana, B C

    2013-11-01

    In this work we study two types of wood fossils (Gymnosperms, Araucariaceae) from the Crato Formation of Araripe Basin in Brazil, from the Cretaceous Period. The samples were characterized by Raman and infrared spectroscopies, X-ray diffraction and scanning electron microscopy. The results obtained by different techniques showed that although the rocks surrounding the fossils have predominantly the same constitution - calcite - however, the formation processes of these types of wood fossils are quite different. One of the fossils, denominated as light wood, is predominantly composed of gypsum, while the other fossil, the dark wood, is rich in amorphous carbon, possibly the kerogen type. Implications relative to the environment where the plants lived millions years ago are also given. Finally, the results highlight the constitution of one of the most important paleontological sites of the Cretaceous Period in the South America. Copyright © 2013 Elsevier B.V. All rights reserved.

  9. Mössbauer spectroscopic studies of frozen aqueous solutions of Fe3+ salts

    DEFF Research Database (Denmark)

    Mørup, Steen; Knudsen, J. E.; Nielsen, M. K.

    1976-01-01

    concentration of the solution increases. At low temperatures the crystallization terminates and the remaining liquid solidifies into a glass. During exposure at 200 K, the dilute samples change irreversibly. This is discussed in terms of a metastable phase diagram. The properties of frozen solutions with other......Frozen aqueous solutions (FAS) of Fe3+ salts have been investigated by use of Mössbauer spectroscopy in order to study the conditions for formation of glasses. A general discussion of spin–spin relaxation in glasses is given, and we discuss how changes in the spin–spin relaxation time can...... glass forming agents such as NO3 - , ClO4 - , and glycerol are also discussed. In some systems it was found that the states obtained after cooling depend critically on the cooling rate. The Journal of Chemical Physics is copyrighted by The American Institute of Physics....

  10. Curious matrix effects: a computational, electron diffraction, and vibrational spectroscopic study of dysprosium triiodide.

    Science.gov (United States)

    Varga, Zoltán; Groen, Cornelis Petrus; Kolonits, Mária; Hargittai, Magdolna

    2010-07-21

    The molecular and electronic structure of dysprosium triiodide, DyI(3), and its dimer, Dy(2)I(6), was determined by high level computations, gas-phase electron diffraction, and gas-phase infrared and matrix-isolation infrared and Raman spectroscopy. The free monomeric molecule is planar from all methods with an equilibrium bond length of 2.808(9) A; the thermal average bond length from electron diffraction is 2.828(6) A. The molecule forms complexes in the matrix-isolation experiments causing pyramidalisation of planar monomeric molecules. The likelihood of having both pyramidal and planar DyI(3) molecules in the matrix is discussed in order to explain certain features of the spectra. Our computations suggest that the dimer geometry depends on the occupation of the partially filled 4f orbitals. As this is the third molecule in the dysprosium trihalide series studied, trends in their electronic and molecular structures are presented and discussed.

  11. Design, synthesis, and spectroscopic study of some new flavones containing two azo linkages

    Science.gov (United States)

    Ayoob, Mzgin Mohammed; Hawaiz, Farouq Emam

    2017-09-01

    In the present study; 5-(4-chlorophenyl azo) -2-hydroxy acetophenone (1) was prepared by diazotization of 4-chloro aniline and its coupling reaction with 2-hydroxy acetophenone, then reacted with different azo benzyloxy benzaldehydes(3a-i) to give new synthesized 2-hydroxy chalcones(4a-i). The later compounds were subjected to oxidative cyclization by catalytic amount of I2 in DMSO affording the target molecules new flavones bearing two azo-linkages (5a-i). The structures of the newly synthesized compounds were identified on the bases of their FT-IR, 1H-NMR, 13C-NMR and DEPT-135 spectra. The synthesized Flavone derivatives were evaluated against two types of bacteria gram positive (Staphylococcus aurous) and gram negative (Pseudomonas aeruginosa). The results showed that most of the synthesized flavones are more sensitive against (G -ve) bacteria than (G +ve) bacteria.

  12. Infrared spectroscopic study of the adsorption of nitro compounds and amines on cobalt oxide

    Energy Technology Data Exchange (ETDEWEB)

    Meijers, S.; Ponec, V. [Leiden Univ. (Netherlands)

    1994-10-01

    The adsorption of nitrobenzene on unsupported and SiO{sub 2}-supported Co{sub 3}O{sub 4} and a range of adsorbed reaction products of nitrobenzene are studied by infrared spectroscopy. Products observed after adsorption of nitrobenzene on Co{sub 3}O{sub 4} are aniline, azoxybenzene, and cyclohexylamine (reduction products) at lower temperatures and carbonates and cyanates (oxidation products) at higher temperatures. One of the supported cobalt oxides appears to be very different from the pure Co{sub 3}O{sub 4}, probably due to cobalt silicate formation during its synthesis. With all samples, the surface reactivity and adsorption of gases are mostly related to hydroxyl groups, and Lewis acid sites are also present on the surface. 50 refs., 3 figs., 6 tabs.

  13. Spectroscopic and structural studies of a new para-iodo-N-benzyl amide of salinomycin

    Science.gov (United States)

    Antoszczak, Michał; Janczak, Jan; Rutkowski, Jacek; Brzezinski, Bogumił; Huczyński, Adam

    2017-11-01

    A new para-iodo-N-benzyl amide of salinomycin was synthesized and characterized by NMR, FT-IR, DFT, single crystal X-ray diffraction and theoretical methods. The results obtained for the crystal, in solution and in gas phase provided evidence of pseudo-cyclic structure of this compound stabilized by intramolecular hydrogen bonds. It was shown that the compound studied forms stable 1:1 complexes with monovalent (Li+, Na+, K+, Rb+ and Cs+) and divalent (Mg2+, Ca2+, Sr2+ and Ba2+) cations demonstrating that the chemical modification of salinomycin carboxyl group considerably changes the ionophoretic properties of this antibiotic. For the first time, the ESI MS fragmentations of the complex of para-iodo-N-benzyl amide of salinomycin with Na+ are also discussed in details.

  14. Spectroscopic studies of wood fossils from the Crato Formation, Cretaceous Period

    Science.gov (United States)

    da Silva, J. H.; Freire, P. T. C.; Abagaro, B. T. O.; Silva, J. A. F.; Saraiva, G. D.; de Lima, F. J.; Barros, O. A.; Bantim, R. A.; Saraiva, A. A. F.; Viana, B. C.

    2013-11-01

    In this work we study two types of wood fossils (Gymnosperms, Araucariaceae) from the Crato Formation of Araripe Basin in Brazil, from the Cretaceous Period. The samples were characterized by Raman and infrared spectroscopies, X-ray diffraction and scanning electron microscopy. The results obtained by different techniques showed that although the rocks surrounding the fossils have predominantly the same constitution - calcite - however, the formation processes of these types of wood fossils are quite different. One of the fossils, denominated as light wood, is predominantly composed of gypsum, while the other fossil, the dark wood, is rich in amorphous carbon, possibly the kerogen type. Implications relative to the environment where the plants lived millions years ago are also given. Finally, the results highlight the constitution of one of the most important paleontological sites of the Cretaceous Period in the South America.

  15. Structural and spectroscopic studies on cadmium complex of a biogenic amine, histamine

    Science.gov (United States)

    Kaştaş, Gökhan; Paşaoğlu, Hümeyra; Karabulut, Bünyamin; Bulut, İclal

    2010-03-01

    A novel histamine-saccharine complex, [Cd(His) 2(Sac) 2], is investigated by X-ray diffraction, infrared (IR) and electron paramagnetic resonance (EPR) spectroscopies. In the complex, histamine has N τ-H tautomeric form. The crystal packing is stabilized by N-H⋯O hydrogen bonds forming R22(16) and R42(4) ring patterns. In EPR study, the angular variation of the spectra of Cu 2+ doped Cd(His) 2(Sac) 2 single crystal shows that two different Cu 2+ complexes are located in different chemical environments. Each environment contains one magnetically distinct Cu 2+ site occupying substitutional position in the lattice. The vibrational investigation has been carried out on the basis of some characteristic IR bands of histamine and saccharine molecules.

  16. Spectroscopic study of light Lambda hypernuclei via the (e,e'K+) reaction

    Energy Technology Data Exchange (ETDEWEB)

    Okayasu, Yuichi [Tohoku Univ., Sendai (Japan)

    2008-09-21

    Hypernuclear production through the (e,e'K+) reaction makes it possible to realize sub-MeV high-resolution spectroscopy of Λ hypernuclei thanks to the availability of high quality primary beams. It is in contrast to the (K-,L-) and (L+,K+) reactions which use secondary beams of pions and kaons. Even though hypernuclear cross sections are much smaller than those from meson beams, the (e,e'K+) reaction has advantageous features for Λ hypernuclear production. A goal of the present study is to further explore and establish (e,e'K+) spectroscopy as a tool to investigate Λ hypernuclei, succeeding the pioneering experiment JLab E89-009, which was successfully carried out previously.

  17. X-ray absorption spectroscopic studies of mononuclear non-heme iron enzymes

    Energy Technology Data Exchange (ETDEWEB)

    Westre, Tami E. [Stanford Univ., CA (United States)

    1996-01-01

    Fe-K-edge X-ray absorption spectroscopy (XAS) has been used to investigate the electronic and geometric structure of the iron active site in non-heme iron enzymes. A new theoretical extended X-ray absorption fine structure (EXAFS) analysis approach, called GNXAS, has been tested on data for iron model complexes to evaluate the utility and reliability of this new technique, especially with respect to the effects of multiple-scattering. In addition, a detailed analysis of the 1s→3d pre-edge feature has been developed as a tool for investigating the oxidation state, spin state, and geometry of iron sites. Edge and EXAFS analyses have then been applied to the study of non-heme iron enzyme active sites.

  18. Spectroscopic and thermodynamic study of charge transfer complexes of cloxacillin sodium in aqueous ethanol medium

    Science.gov (United States)

    Roy, Dalim Kumar; Saha, Avijit; Mukherjee, Asok K.

    2005-07-01

    Cloxacillin sodium has been shown to form charge transfer (CT) complexes of 1:1 stoichiometry with a number of electron acceptors in 50% (v/v) aqueous ethanol medium. From the trends in the CT absorption bands, the vertical ionization potential of the drug molecule (cloxacillin sodium) has been estimated to be 7.89 eV. The enthalpies and entropies of formation of two such complexes have been determined by estimating the formation constants spectrophotometrically at five different temperatures. The oscillator strengths and transition dipole moments of these complexes have been determined. It has further been noted that the reduction of o-chloranil by aqueous ethanol is completely inhibited by cloxacillin sodium, a phenomenon that makes the present study of formation equilibrium possible.

  19. Spectroscopic structural study of the R2 repetition of the c-Myb transcription factor

    Science.gov (United States)

    Fuchs, P.; Segalas, I.; Toma, F.; Alix, A. J. P.

    2001-05-01

    The product of the proto-oncogene c-myb (the protein c-Myb) is involved in the proliferation and differentiation of hematopoietic cells. In order to better understand how this transcription factor binds to DNA, some circular dichroism structural studies have been made on the R2 repetition of the minimal DNA-binding domain. We showed that R2 is made of 56% of helical structures and 44% of undefined ones (turns+random coil). By using the LINK method, we improved these percentages and we found that R2 is made of two stable α helices and a flexible C-terminal segment, which can constitute a third α helix. It confirms the hypothesis that a conformational transition occurs upon binding to DNA and the flexible region folds into an α-helix.

  20. Structural and spectroscopic study of the europium complex with N-(diphenylphosphoryl)pyrazine-2-carboxamide

    Science.gov (United States)

    Pham, Y. H.; Trush, V. A.; Amirkhanov, V. M.; Gawryszewska, P.

    2017-12-01

    This work presents a study of the Eu3+ complex with N-(diphenylphosphoryl)pyrazine-2-carboxamide (HL) and diphenylphosphinate ions (Ph2POO-) as co-ligands with the aim of probing the specific energetic and structural characteristics that influence the ligand-to-metal energy transfer and luminescence efficiency. The compound [Eu2(L)2(μ-Ph2POO)2(κ-OP(O)Ph2)2(CH3OH)2] crystallizes as a dimer with the space group P 1 bar . Absorption and emission (295, 77 K) spectra as well as luminescence decay times were used to characterize the photophysical properties of the complex in the solid state. Very effective energy transfer from ligands to Eu3+ ion was demonstrated.

  1. Raman spectroscopic study of synthetic pyrope-grossular garnets: structural implications

    Science.gov (United States)

    Du, Wei; Han, Baofu; Clark, Simon Martin; Wang, Yichuan; Liu, Xi

    2017-06-01

    A study of the effect of substitution of Mg and Ca in garnet solid solution (Grtss) was carried out using Raman spectroscopy to probe changes to the crystal lattice. The garnet solid solutions with composition changing along pyrope (Py; Mg3Al2Si3O12) and grossular (Gr; Ca3Al2Si3O12) binary were synthesized from glass at 6 GPa and 1400 °C and a second series of Grtss with composition Py40Gr60 were synthesized at 6 GPa but different temperatures from 1000 to 1400 °C. Raman mode assignments were made based on a comparison with the two end members pyrope and grossular, which show consistent result with literature study on single crystals data. The correlation between the Raman mode frequencies and compositional changes along the pyrope-grossular binary suggests a two-mode behavior for Mg and Ca cations in the garnet structure. The full widths at half-maximum of selected Raman modes increase on moving away from the end members and are about double the end-member values in the mid-position, where the frequencies closely linearly change with composition. The frequencies of the translational modes of the SiO4 tetrahedron (T(SiO4)) show large deviations from linearity indicating a strong kinematic coupling with the translational modes of the Ca and Mg cations. The anomalies in T(SiO4) are linked to mixing unit cell volume, suggesting that the nonlinear mixing volume behavior along the pyrope-grossular binary is related to the resistance of the Si-O bond to expansion and compression, which is caused by substitution of Mg and Ca cations in the dodecahedral sites. Annealing temperature also shows effect on Raman mode frequencies, but the main factor controlling the changes in mode frequencies along pyrope-grossular binary is composition.

  2. Spectroscopic study on the inclusion complexes of β-cyclodextrin with selected metabolites of catecholamines

    Science.gov (United States)

    Korytkowska-Wałach, Anna; Dubrawska, Beata; Śmiga-Matuszowicz, Monika; Bieg, Tadeusz

    2017-01-01

    Inclusion complexes formed between β-cyclodextrin (β-CD) and metabolites of catecholamines, i.e. vanillylmandelic acid (VMA), homovanillic acid (HVA) as well as vanillin (VA) were studied using NMR spectroscopy. Due to the importance of these compounds for the diagnosis tumours of the sympathoadrenal system, hydrogels containing β-CD moieties for enhancing entrapping metabolites of catecholamine from aqueous solutions are located in the area of our interest. Stoichiometry and association constants of the complexes of β-CD with VMA, HVA and VA respectively were determined by using continuous variation and 1H NMR titration methods. Significant discrepancies were pointed out depending on used referencing method. In this study water solution of 3-(trimethylsilyl)propionic-2,2,3,3-d4 acid sodium salt as an external reference was used to avoid errors in the determination of association constants. β-CD formed the most stable complexes with VA and HVA molecules whilst smallest value of association constant was determined for the VMA/β-CD complex. Two-dimensional rotating-frame Overhauser effect spectroscopy (2D ROESY) allowed to establish definite information on the molecular structures of the complexes formed. Geometry of the latter was proposed basing on contour plots of the 2D ROESY spectra, which also indicated two possibilities of complexed molecule arrangement into β-cyclodextrin interior. The values of determined association constants are in good agreement with postulated geometry of the complexes. Value of association constant determined for inclusion complexes of β-cyclodextrin with homovanillic acid an vanillin indicates the strongest binding of molecules among investigated complexes, so it was finally concluded that β-CD moiety introduced into hydrogel network could be effective for homovanillic acid and vanillin entrapping.

  3. Study of fossil bones by synchrotron radiation micro-spectroscopic techniques and scanning electron microscopy.

    Science.gov (United States)

    Zougrou, I M; Katsikini, M; Pinakidou, F; Paloura, E C; Papadopoulou, L; Tsoukala, E

    2014-01-01

    Earlymost Villafranchian fossil bones of an artiodactyl and a perissodactyl from the Milia excavation site in Grevena, Greece, were studied in order to evaluate diagenetic effects. Optical microscopy revealed the different bone types (fibro-lamellar and Haversian, respectively) of the two fragments and their good preservation state. The spatial distribution of bone apatite and soil-originating elements was studied using micro-X-ray fluorescence (µ-XRF) mapping and scanning electron microscopy. The approximate value of the Ca/P ratio was 2.2, as determined from scanning electron microscopy measurements. Bacterial boring was detected close to the periosteal region and Fe bearing oxides were found to fill bone cavities, e.g. Haversian canals and osteocyte lacunae. In the perissodactyl bone considerable amounts of Mn were detected close to cracks (the Mn/Fe weight ratio takes values up to 3.5). Goethite and pyrite were detected in both samples by means of metallographic microscopy. The local Ca/P ratio determined with µ-XRF varied significantly in metal-poor spots indicating spatial inhomogeneities in the ionic substitutions. XRF line scans that span the bone cross sections revealed that Fe and Mn contaminate the bones from both the periosteum and medullar cavity and aggregate around local maxima. The formation of goethite, irrespective of the local Fe concentration, was verified by the Fe K-edge X-ray absorption fine structure (XAFS) spectra. Finally, Sr K-edge extended XAFS (EXAFS) revealed that Sr substitutes for Ca in bone apatite without obvious preference to the Ca1 or Ca2 unit-cell site occupation.

  4. A spectroscopic study of phenylbutazone and aspirin bound to serum albumin in rheumatoid diseases

    Science.gov (United States)

    Maciążek-Jurczyk, M.; Sułkowska, A.; Bojko, B.; Równicka-Zubik, J.; Sułkowski, W. W.

    2011-11-01

    Interaction of phenylbutazone (PBZ) and aspirin (ASA), two drugs recommended in rheumatoid diseases (RDs), when binding to human (HSA) and bovine (BSA) serum albumins, has been studied by quenching of fluorescence and proton nuclear magnetic resonance ( 1HNMR) techniques. On the basis of spectrofluorescence measurements high affinity binding sites of PBZ and ASA on albumin as well as their interaction within the binding sites were described. A low affinity binding site has been studied by proton nuclear magnetic resonance spectroscopy. Using fluorescence spectroscopy the location of binding site in serum albumin (SA) for PBZ and ASA was found. Association constants Ka were determined for binary (i.e. PBZ-SA and ASA-SA) and ternary complexes (i.e. PBZ-[ASA]-SA and ASA-[PBZ]-SA). PBZ and ASA change the affinity of each other to the binding site in serum albumin (SA). The presence of ASA causes the increase of association constants KaI of PBZ-SA complex. Similarly, PBZ influences KaI of ASA-SA complex. This phenomenon shows that the strength of binding and the stability of the complexes increase in the presence of the second drug. The decrease of KaII values suggests that the competition between PBZ and ASA in binding to serum albumin in the second class of binding sites occurs. The analysis of 1HNMR spectral parameters i.e. changes of chemical shifts and relaxation times of the drug indicate that the presence of ASA weakens the interaction of PBZ with albumin. Similarly PBZ weakens the interaction of ASA with albumin. This conclusion points to the necessity of using a monitoring therapy owning to the possible increase of uncontrolled toxic effects.

  5. Spectroscopic studies of synthetic and natural ringwoodite, γ-(Mg, Fe)2SiO4

    Science.gov (United States)

    Taran, Michail N.; Koch-Müller, Monika; Wirth, Richard; Abs-Wurmbach, Irmgard; Rhede, Dieter; Greshake, Ansgar

    2009-04-01

    Synthetic ringwoodite γ-(Mg1- x Fe x )2SiO4 of 0.4 ≤ x ≤ 1.0 compositions and variously colored micro-grains of natural ringwoodite in shock metamorphism veins of thin sections of two S6-type chondrites were studied by means of microprobe analysis, TEM and optical absorption spectroscopy. Three synthetic samples were studied in addition with Mössbauer spectroscopy. The Mössbauer spectra consist of two doublets caused by VIFe2+ and VIFe3+, with IS and QS parameters close to those established elsewhere (e.g., O’Neill et al. in Am Mineral 78:456-460, 1993). The Fe3+/Fetotal ratio evaluated by curve resolution of the spectra, ranges from 0.04 to 0.1. Optical absorption spectra of all synthetic samples studied are qualitatively very similar as they are directly related to the iron content. They differ mostly in the intensity of the observed absorption features. The spectra consist of a very strong high-energy absorption edge and a series of absorption bands of different width and intensity. The three strongest and broadest absorptions of them are attributed to splitting of electronic spin-allowed 5 T 2g → 5 E g transitions of VIFe2+ and intervalence charge-transfer (IVCT) transition between ferrous and ferric ions in adjacent octahedral sites of the ringwoodite structure. The spin-allowed bands at ca. 8,000 and 11,500 cm-1 weakly depend on temperature, whilst the Fe2+/Fe3+ IVCT band at ~16,400 cm-1 displays very strong temperature dependence: i.e., with increasing temperature it decreases and practically disappears at about 497 K, a behavior typical for bands of this type. With increasing pressure the absorption edge shifts to lower energies while the spin-allowed bands shift to higher energy and strongly decreases in intensity. The IVCT band also strongly weakens and vanishes at about 9 GPa. We assigned this effect to pressure-induced reduction of Fe3+ in ringwoodite. By analogy with synthetic samples three broad bands in spectra of natural (meteoritic) blue

  6. Spectroscopic Evidence of Nanodomains in THF/RTIL Mixtures: Spectroelectrochemical and Voltammetric Study of Nickel Porphyrins.

    Science.gov (United States)

    Atifi, Abderrahman; Ryan, Michael D

    2015-12-15

    The presence and effect of RTIL nanodomains in molecular solvent/RTIL mixture were investigated by studying the spectroelectrochemistry and voltammetry of nickel octaethylporphyrin (Ni(OEP)) and nickel octaethylporphinone (Ni(OEPone)). Two oxidation and 2-3 reduction redox couples were observed, and the UV-visible spectra of all stable products in THF and RTIL mixtures were obtained. The E° values for the reduction couples that were studied were linearly correlated with the Gutmann acceptor number, as well as the difference in the E° values between the first two waves (ΔE12° = |E1° - E2°|). The ΔE12° for the reduction was much more sensitive to the %RTIL in the mixture than the oxidation, indicating a strong interaction between the RTIL and the anion or dianion. The shifts in the E° values were significantly different between Ni(OEP) and Ni(OEPone). For Ni(OEP), the E1° values were less sensitive to the %RTIL than were observed for Ni(OEPone). Variations in the diffusion coefficients of Ni(OEP) and Ni(OEPone) as a function of %RTIL were also investigated, and the results were interpreted in terms of RTIL nanodomains. To observe the effect of solvation on the metalloporphyrin, Ni(OEPone) was chosen because it contains a carbonyl group that can be easily observed in infrared spectroelectrochemistry. It was found that the νCO band was very sensitive to the solvent environment, and two carbonyl bands were observed for Ni(OEPone)(-) in mixed THF/RTIL solutions. The higher energy band was attributed to the reduced product in THF, and the lower energy band attributed to the reduced product in the RTIL nanophase. The second band could be observed with as little as 5% of the RTIL. No partitioning of Ni(OEPone)(+) into the RTIL nanodomain was observed. DFT calculations were carried out to characterize the product of the first reduction. These results provide strong direct evidence of the presence of nanodomains in molecular solvent/RTIL mixtures.

  7. Studying the photometric and spectroscopic variability of the magnetic hot supergiant ζ Orionis Aa

    Science.gov (United States)

    Buysschaert, B.; Neiner, C.; Richardson, N. D.; Ramiaramanantsoa, T.; David-Uraz, A.; Pablo, H.; Oksala, M. E.; Moffat, A. F. J.; Mennickent, R. E.; Legeza, S.; Aerts, C.; Kuschnig, R.; Whittaker, G. N.; Popowicz, A.; Handler, G.; Wade, G. A.; Weiss, W. W.

    2017-06-01

    Massive stars play a significant role in the chemical and dynamical evolution of galaxies. However, much of their variability, particularly during their evolved supergiant stage, is poorly understood. To understand the variability of evolved massive stars in more detail, we present a study of the O9.2Ib supergiant ζ Ori Aa, the only currently confirmed supergiant to host a magnetic field. We have obtained two-color space-based BRIght Target Explorer photometry (BRITE) for ζ Ori Aa during two observing campaigns, as well as simultaneous ground-based, high-resolution optical CHIRON spectroscopy. We perform a detailed frequency analysis to detect and characterize the star's periodic variability. We detect two significant, independent frequencies, their higher harmonics, and combination frequencies: the stellar rotation period Prot = 6.82 ± 0.18 d, most likely related to the presence of the stable magnetic poles, and a variation with a period of 10.0 ± 0.3 d attributed to circumstellar environment, also detected in the Hα and several He I lines, yet absent in the purely photospheric lines. We confirm the variability with Prot/4, likely caused by surface inhomogeneities, being the possible photospheric drivers of the discrete absorption components. No stellar pulsations were detected in the data. The level of circumstellar activity clearlydiffers between the two BRITE observing campaigns. We demonstrate that ζ Ori Aa is a highly variable star with both periodic and non-periodic variations, as well as episodic events. The rotation period we determined agrees well with the spectropolarimetric value from the literature. The changing activity level observed with BRITE could explain why the rotational modulation of the magnetic measurements was not clearly detected at all epochs. Based on data collected by the BRITE Constellation satellite mission, designed, built, launched, operated and supported by the Austrian Research Promotion Agency (FFG), the University of

  8. Spectroscopic study of water adsorption on Li(+), TMA(+) and HDTMA(+) exchanged montmorillonite.

    Science.gov (United States)

    Pálková, Helena; Hronský, Viktor; Bizovská, Valéria; Madejová, Jana

    2015-10-05

    The potential of IR and NMR spectroscopy in characterization the interaction of water with natural and organically modified montmorillonites was introduced. Organoclays were prepared from Li-saturated montmorillonite (Li-S) and tetramethylammonium (TMA) or hexadecyltrimethylammonium (HDTMA) salts. The influence of organic cation size on the water vapour uptake was examined and a comparative study with natural clay mineral was provided. The near-IR spectra confirmed the reduced water content in TMA-S and HDTMA-S. After exposure of the samples to water vapour under various relative humidities (RH) the H2O content was determined. According to the adsorption isotherms the amount of water decreased in order Li-S>TMA-S>HDTMA-S. The intensities of the 2νOH and [Formula: see text] bands, corresponding to the vibrations of H2O, gradually increased in hydrated samples. The (13)C MAS NMR and near-IR of hydrated organoclays confirmed the presence of H2O close to the cation's headgroup. NMR signals of inner -CH2- groups in HDTMA-S were also affected by hydration: the intensity of disordered gauche conformers (31.1 ppm) overtook the intensity of ordered all-trans conformers (33.0 ppm). Copyright © 2015 Elsevier B.V. All rights reserved.

  9. In situ Raman spectroscopic study of marble capitals in the Alhambra monumental ensemble

    Science.gov (United States)

    Arjonilla, Paz; Domínguez-Vidal, Ana; de la Torre López, María José; Rubio-Domene, Ramón; Ayora-Cañada, María José

    2016-12-01

    The marble capitals of five different sites in the Alhambra complex (Granada, Spain), namely the Mexuar, the Hall of the Abencerrages, the Hall of the Kings, the Court of the Myrtles and the Court of the Main Canal, have been investigated. The decoration of the capitals exhibits mainly blue, red, black and gilding motifs with different states of conservation. The work has been carried out in situ by means of a portable Raman micro-spectrometer with an excitation laser of 785 nm. In addition to preserving the artwork with a non-invasive study, the on-site investigation gives a more representative knowledge of the art objects because the measurements are not limited to the samples that can be taken (few and small). The obtained Raman spectra were of good quality despite challenging adverse conditions out of the laboratory. Cinnabar, minium, carbon black, natural lapis lazuli and azurite were the main pigments found. Synthetic ultramarine blue was also detected in a capital as a result of a modern restoration. Degradation products as tin oxide in the gildings and weddellite in the preparation layers were also identified. All the results together with a careful visual inspection can be combined to elucidate the different execution techniques employed to apply the pigments on the marble substrate of the capitals in the Nasrid and Christian periods.

  10. Spectroscopic study of a DNA brush synthesized in situ by surface initiated enzymatic polymerization.

    Science.gov (United States)

    Khan, M Nuruzzaman; Tjong, Vinalia; Chilkoti, Ashutosh; Zharnikov, Michael

    2013-08-29

    We used a combination of synchrotron-based X-ray photoelectron spectroscopy (XPS) and angle-resolved near-edge X-ray absorption fine structure (NEXAFS) spectroscopy to study the chemical integrity, purity, and possible internal alignment of single-strand (ss) adenine deoxynucleotide (poly(A)) DNA brushes. The brushes were synthesized by surface-initiated enzymatic polymerization (SIEP) on a 25-mer of adenine self-assembled monolayer (SAM) on gold (A25-SH), wherein the terminal 3'-OH of the A25-SH serve as the initiation sites for SIEP of poly(A). XPS and NEXAFS spectra of poly(A) brushes were found to be almost identical to those of A25-SH initiator, with no unambiguous traces of contamination. Apart from the well-defined chemical integrity and contamination-free character, the brushes were found to have a high degree of orientational order, with an upright orientation of individual strands, despite their large thickness up to ~55 nm, that corresponds to a chain length of at least several hundred nucleotides for individual ssDNA molecules. The orientational order exhibited by these poly(A) DNA brushes, mediated presumably by base stacking, was found to be independent of the brush thickness as long as the packing density was high enough. The well-defined character and orientational ordering of the ssDNA brushes make them a potentially promising system for different applications.

  11. Fourier Transform Infrared Spectroscopic Studies on Modulation of N-Nitrosodiethylamine-Induced Hepatocarcinogenesis by Azadirachta indica.

    Science.gov (United States)

    Bharati, Sanjay; Rishi, Parveen; Koul, Ashwani

    2015-01-01

    Fourier transform infrared spectroscopy was employed in the present study to obtain information about the molecular composition of hepatic tumor versus hepatic tissue. A hepatic cancer model was developed by administering N-nitrosodiethylamine (NDEA) to male Balb/c mice. The results revealed that NDEA-induced hepatic cancer tumor tissue had altered molecular composition compared with normal liver tissue. Compared with the normal tissue, the saturation level of membrane phospholipids was observed to be decreased in tumors along with an abnormal distribution of protein secondary structures. A significant decrease in glycogen and a significant increase in total nucleic acid content were also observed in tumor cells. The administration of aqueous Azadirachta indica leaf extract (AAILE) prior to NDEA treatment resulted in the normalization of saturation levels in phospholipids and total nucleic acid content and in the distribution of protein secondary structures in tumors. A significant increase in the amount of stored glycogen was observed in AAILE cotreated tumors compared with NDEA-induced tumors, which might indicate that AAILE cotreatment impeded the ability of tumor cells to consume glucose at a faster rate. The normalization of molecular composition upon AAILE cotreatment in hepatic tumors might indicate that AAILE hampered the process of evolution of tumors, which could be responsible for its observed chemopreventive action.

  12. Change spectroscopic studies and optimization electrical properties of PVP/PEO doped copper phthalocyanines

    Energy Technology Data Exchange (ETDEWEB)

    Ragab, H.M., E-mail: yara20092009@yahoo.com [Department of Physics, Faculty of Science, Al-Azhar University, Girls Branch, Cairo 11754 (Egypt); Basic Science Department, Faculty of Preparatory Year, Hail University (Saudi Arabia); Ahmad, F.; Radwan, Sh.N. [Department of Physics, Faculty of Science, Al-Azhar University, Girls Branch, Cairo 11754 (Egypt)

    2016-12-01

    Composite films of polyvinyl pyrrolidone and Polyethylene oxide (PVP/PEO) blend doped with 1, 4 and 12 wt% of copper Phthalocyanines (CuPc) were prepared by casting method. The samples were studied using different techniques. The X-ray (XRD) revealed average crystallite size and X-ray intensity decrease at 1 CuPc %; this implies to an increase on the degree of amorphousity, then increase at CuPc >1%. The change in both the intensity and position of some absorption peaks of the blend with CuPc content were observed in Fourier transform infrared (FTIR) spectroscopy suggest the complexation of polymer blend. The UV–Vis spectroscopy revealed that the optical band gap decreases as well as band tail width increases with increasing CuPc concentration. It may be reflect the role of CuPc in modifying the electronic structure of the polymeric matrix. The charge carrier concentration is responsible for conductivity improvement in electrolytes rather than the mobility.

  13. Local structure, paramagnetic properties, and porosity of natural coals: Spectroscopic studies

    Science.gov (United States)

    Konchits, A. A.; Shanina, B. D.; Valakh, M. Ya.; Yanchuk, I. B.; Yukhymchuk, V. O.; Alexeev, A. D.; Vasilenko, T. A.; Molchanov, A. N.; Kirillov, A. K.

    2012-08-01

    Using methods of the scanning electron microscopy, Raman scattering of light(RS), and electron paramagnetic resonance (EPR), consistent research of the local structure and magnetic features of different types of raw coal samples from Donetsk basin is carried out. It is established that the ratio of the main peak intensities of RS spectrum D and G is inversely related to the volatile substance amount Vdaf in the coal samples. The study of the kinetic behavior of the EPR line width in hydrogen, oxygen, and methane sorption-desorption processes in each coal sample helped determine that the diffusion coefficient value for hydrogen in coal at room temperature is equal to DН = (2 ÷ 7) × 10-5 cm2/s. It is demonstrated that the oxygen diffusion occurs with time according to two different exponential laws with diffusion coefficients DO,1 = 5 × 10-6 cm2/s and DO,2 = 5.5 × 10-7 cm2/s, respectively. The smaller coefficient corresponds to the diffusion caused by the hopping process. Finally, it is established that the anthracite is a unique type of coal which does not possess the ability "to conserve" the significant EPR line width after oxygen pumping out from the samples.

  14. Optical band gap and spectroscopic study of lithium alumino silicate glass containing Y3+ ions.

    Science.gov (United States)

    Shakeri, M S; Rezvani, M

    2011-09-01

    The effect of different amounts of Y2O3 dopant on lithium alumino silicate (LAS) glass has been studied in this work. Glasses having 14.8Li2O-20Al2O3-65.2SiO2 (wt%) composition accompanied with Y2O3 dopant were prepared by normal melting process. In order to calculate the absorption coefficient of samples, transmittance and reflectance spectra of polished samples were measured in the room temperature. Optical properties i.e. Fermi energy level, direct and indirect optical band gaps and Urbach energy were calculated using functionality of extinction coefficient from Fermi-Dirac distribution function, Tauc's plot and the exponential part of absorption coefficient diagram, respectively. It has been clarified that variation in mentioned optical parameters is associated with the changes in physical properties of samples i.e. density or molar mass. On the other hand, increasing of Y3+ ions in the glassy microstructure of samples provides a semiconducting character to LAS glass by reducing the direct and indirect optical band gaps of glass samples from 1.97 to 1.67 and 3.46 to 2.1 (eV), respectively. These changes could be attributed to the role of Y3+ ions as the network former in the track of SiO4 tetrahedrals. Copyright © 2011 Elsevier B.V. All rights reserved.

  15. Byzantine wall paintings from Kastoria, northern Greece: Spectroscopic study of pigments and efflorescing salts

    Science.gov (United States)

    Iordanidis, Andreas; Garcia-Guinea, Javier; Strati, Aggeliki; Gkimourtzina, Amalia; Papoulidou, Androniki

    2011-02-01

    This study concerns the investigation of pigments and efflorescence phenomena on the wall paintings of Kastoria, a rural, non-metropolitan Byzantine town. A large number of representative samples were collected from the murals of three churches, dated to post-Byzantine era (14th-17th c. AD). The identified pigments for the red colour were hematite (Fe 2O 3), cinnabar (HgS) and minium (Pb 3O 4), while brown and yellow colours were attributed to mixtures of ochres (Fe-oxides and hydroxides) and lime. The utilization of admixtures of iron, lead and mercury compounds was also attested in order to render specific tones on the painted surfaces. Black and dark blue hues were prepared using black carbon and Mn in some cases. Grey colours were assigned to a mixture of black carbon and lime. Green colour is rather attributed to admixtures of Fe-rich minerals and lime and not to the commonly used green earths. Baryte (BaSO 4) was also evidenced as a filler or extender. Phosphorous was detected and connected to proteinaceous material and Mo and Sb were traced which are probably affiliated to Fe-oxides. Regarding efflorescing salts, the determined compounds are: calcite, dolomite, gypsum, halite, nitratine, natron and mirabilite, all of which are related to temperature and humidity changes and moisture fluctuations inside the wall paintings.

  16. Crystal-field and covalency effects in uranates: an X-ray spectroscopic study

    Energy Technology Data Exchange (ETDEWEB)

    Butorin, Sergei M. [Molecular and Condensed Matter Physics, Department of Physics and Astronomy, Uppsala University, Uppsala (Sweden); Kvashnina, Kristina O. [European Synchrotron Radiation Facility, CS40220, Grenoble (France); Helmholtz-Zentrum Dresden-Rossendorf (HZDR), Institute of Resource Ecology, Dresden (Germany); Smith, Anna L. [Department of Radiation Science and Technology, TU Delft (Netherlands); Popa, Karin [European Commission, Joint Research Centre, Institute for Transuranium Elements, Karlsruhe (Germany); Martin, Philippe M. [CEA Marcoule, CEA, DEN, DTEC/SECA/LCC, Bagnols-sur-Ceze (France)

    2016-07-04

    The electronic structure of U{sup V}- and U{sup VI}-containing uranates NaUO{sub 3} and Pb{sub 3}UO{sub 6} was studied by using an advanced technique, namely X-ray absorption spectroscopy (XAS) in high-energy-resolution fluorescence-detection (HERFD) mode. Due to a significant reduction in core-hole lifetime broadening, the crystal-field splittings of the 5f shell were probed directly in HERFD-XAS spectra collected at the U 3d edge, which is not possible by using conventional XAS. In addition, the charge-transfer satellites that result from U 5f-O 2p hybridization were clearly resolved. The crystal-field parameters, 5f occupancy, and degree of covalency of the chemical bonding in these uranates were estimated by using the Anderson impurity model by calculating the U 3d HERFD-XAS, conventional XAS, core-to-core (U 4f-3d transitions) resonant inelastic X-ray scattering (RIXS), and U 4f X-ray photoelectron spectra. The crystal field was found to be strong in these systems and the 5f occupancy was determined to be 1.32 and 0.84 electrons in the ground state for NaUO{sub 3} and Pb{sub 3}UO{sub 6}, respectively, which indicates a significant covalent character for these compounds. (copyright 2016 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  17. Spectroscopic and X-ray Diffraction Study of Structural Disorder in Cryomilled and Amorphous Griseofulvin

    Energy Technology Data Exchange (ETDEWEB)

    A Zarow; B Zhou; X Wang; R Pinal; Z Iqbal

    2011-12-31

    Structural disorder induced by cryogenic milling and by heating to the amorphous phase in the active pharmaceutical ingredient Griseofulvin has been studied using Raman spectroscopy, X-ray powder diffraction (XRPD), and fluorescence spectroscopy. A broad, exciting-frequency-independent scattering background in the Raman spectra and changes in intensities and splitting of some of the Raman lines due to lattice and molecular modes have been observed. In the cryomilled samples this strong background is deconvoluted into two components: one due to lattice disorder induced by cryomilling and the other due to Mie scattering from nanosized crystallites. A single-component background scattering attributed to lattice disorder is seen in the Raman spectrum of the amorphous sample. Fluorescence measurements showed an intrinsic fluorescence signal in as-received Griseofulvin that does not correspond to the inelastic background in the Raman spectra and, moreover, decreases in intensity upon cryomilling, thus excluding an assignment of the Raman background intensity to impurity- or molecular-defect-induced fluorescence. Wide-angle XRPD measurements on cryomilled Griseofulvin shows a broad two-component background consistent with the background-scattering component in the Raman data associated with lattice disorder, but at longer correlation lengths. Persistence of this disorder to even longer lengths is evident in small-angle synchrotron XRPD data on micronized Griseofulvin taken as a function of temperature from the crystalline to the amorphous phase.

  18. Alteration of human serum albumin tertiary structure induced by glycation. Spectroscopic study

    Science.gov (United States)

    Szkudlarek, A.; Maciążek-Jurczyk, M.; Chudzik, M.; Równicka-Zubik, J.; Sułkowska, A.

    2016-01-01

    The modification of human serum albumin (HSA) structure by non-enzymatic glycation is one of the underlying factors that contribute to the development of complications of diabetes and neurodegenerative diseases. The aim of the present work was to estimate how glycation of HSA altered its tertiary structure. Changes of albumin conformation were investigated by comparison of glycated (gHSA) and non-glycated human serum albumin (HSA) absorption spectra, red edge excitation shift (REES) and synchronous spectra. Effect of glycation on human serum albumin tertiary structure was also investigated by 1H NMR spectroscopy. Formation of gHSA Advanced Glycation End-products (AGEs) caused absorption of UV-VIS light between 310 nm and 400 nm while for non-glycated HSA in this region no absorbance has been registered. Analysis of red edge excitation shift effect allowed for observation of structural changes of gHSA in the hydrophobic pocket containing the tryptophanyl residue. Moreover changes in the microenvironment of tryptophanyl and tyrosyl residues brought about AGEs on the basis of synchronous fluorescence spectroscopy have been confirmed. The influence of glycation process on serum albumin binding to 5-dimethylaminonaphthalene-1-sulfonamide (DNSA), 2-(p-toluidino) naphthalene-6-sulfonic acid (TNS), has been studied. Fluorescence analysis showed that environment of both binding site I and II is modified by galactose glycation.

  19. Microwave Spectroscopic Study of the Atmospheric Oxidation Product m-TOLUIC Acid and its Monohydrate

    Science.gov (United States)

    Al-Jabiri, Mohamad; Schnitzler, Elijah G.; Seifert, Nathan A.; Jäger, Wolfgang

    2017-06-01

    m-Toluic acid is a photo-oxidation product of m-xylene, a chemical byproduct of the oil and gas industry, and is a common component of secondary atmospheric aerosol. Organic acids, such as m-toluic acid, are also thought to play an important role in the initial steps of aerosol formation, which involves formation of hydrogen bonded clusters with molecular species, such as water, ammonia, and sulfuric acid. Somewhat surprisingly, the rotational spectrum of the m-toluic acid monomer has not been studied before. We have identified four stable conformers using ab initio calculations at the MP2/6-311++G(2df,2pd) level of theory. The two lowest energy conformers are rather close in energy and their rotational spectra were measured using a Balle-Flygare type microwave spectrometer. The structures and barriers to methyl internal rotation were determined. We have identified four isomers of the monohydrate of m-toluic acid using ab initio calculations. Measurements of the microwave spectra of the two lowest energy isomers are underway with a newly constructed chirped pulse microwave Fourier transform spectrometer in the frequency range from 2 to 6 GHz. The spectra and analyses will be presented.

  20. Raman spectroscopic studies of CO2 laser-irradiated human dental enamel

    Science.gov (United States)

    Aminzadeh, A.; Shahabi, S.; Walsh, L. J.

    1999-06-01

    While the effects of carbon dioxide (CO2) laser radiation on the physical properties of human dental enamel are well characterized, little is known regarding laser-induced chemical changes. In this study, enamel was exposed to CO2 laser radiation to induce fusion and recrystallization, and the Raman spectra recorded using both dispersive and Fourier-transformed (FT) Raman spectroscopy. Spectra were compared to a heat-treated specimen of hydroxyapatite (HAP) and enamel. Laser irradiation induced chemical changes which differed from those induced by heat treatment. Comparing the Raman spectra of lased enamel to HAP and tricalcium phosphate (TCP), it is evident that CO2 laser irradiation of enamel causes the partial conversion of HAP to TCP. The effect of laser irradiation is not merely a simple local heating effect as previously thought, since simple heating of enamel leads to the formation of both TCP and Ca(OH)2, while laser treatment of enamel results in the formation of TCP but not Ca(OH)2.