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Sample records for comparative spectroscopic study

  1. 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.

  2. Spectroscopic study

    International Nuclear Information System (INIS)

    Flores, M.; Rodriguez, R.; Arroyo, R.

    1999-01-01

    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 3+ ). They show that to stay chemically joined with the polymer by a study of Nuclear Magnetic Resonance (NMR) of 1 H, 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 λ = 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)

  3. Spectroscopic and vibrational analysis of the methoxypsoralen system: A comparative experimental and theoretical study

    Science.gov (United States)

    Liu, Y.; Yuan, H.; Vo-Dinh, T.

    2013-03-01

    Raman spectra measurements and density functional theory (DFT) calculations were performed to investigate three psoralens: 5-amino-8-methoxypsoralen (5-A-8-MOP), 5-methoxypsoralen (5-MOP) and 8-methoxypsoralen (8-MOP) with the aim of differentiating these similar bioactive molecules. The Raman spectra were recorded in the region 300-3500 cm-1. All three psoralens were found to have similar Raman spectrum in the region 1500-1650 cm-1. 5-A-8-MOP can be easily differentiated from 5-MOP or 8-MOP based on the Raman spectrum. The Raman spectrum differences at 651 and 795 cm-1 can be used to identify 5-MOP from 8-MOP. The theoretically computed vibrational frequencies and relative peak intensities were compared with experimental data. DFT calculations using the B3LYP method and 6-311++G(d,p) basis set were found to yield results that are very comparable to experimental Raman spectra. Detailed vibrational assignments were performed with DFT calculations and the potential energy distribution (PED) obtained from the Vibrational Energy Distribution Analysis (VEDA) program.

  4. Thermal stability and hot-stage Raman spectroscopic study of Ca-montmorillonite modified with different surfactants: A comparative study

    International Nuclear Information System (INIS)

    Sun, Zhiming; Park, Yuri; Zheng, Shuilin; Ayoko, Godwin A.; Frost, Ray L.

    2013-01-01

    Highlights: • A typical Ca-montmorillonite was modified with three surfactants through ion exchange. • The organoclays were characterized by XRD, TG and hot stage Raman. • The structural geometry and thermal properties of organoclays were analyzed. • The prepared organoclays show potential prospects in the environmental remediation. - Abstract: Three long chain cationic surfactants were intercalated into Ca-montmorillonite through ion exchange and the obtained organoclays were characterized by X-ray diffraction (XRD), high resolution thermogravimetric analysis (TG) and Raman spectroscopy. The intercalation of surfactants not only changes the surface properties of clay from hydrophilic to hydrophobic but also greatly increases the basal spacing of the interlayers based on XRD analysis. The thermal stability of organoclays intercalated with three surfactants (TTAB, DTAB and CTAB) and the different arrangements of the surfactant molecules intercalated into Ca-montmorillonite were determined by TG-DTG analysis. A Raman spectroscopic study on the Ca-montmorillonite modified by three surfactants prepared at different concentrations provided the detailed conformational ordering of different intercalated long-chain surfactants under different conditions. The wavenumber of the antisymmetric stretching mode is more sensitive than that of the symmetric stretching mode to the mobility of the tail of the amine chain. At room temperature, the conformational ordering is more easily affected by the packing density in the lateral model. With the increase of the temperature, the positions of both the antisymmetric and symmetric stretching bands shift to higher wavenumbers, which indicates a decrease of conformational ordering. This study offers new insights into the structure and properties of Ca-montmorillonite modified with different long chain surfactants. Moreover, the experimental results confirm the potential applications of organic Ca-montmorillonites for the removal

  5. Topical azithromycin and oral doxycycline therapy of meibomian gland dysfunction: a comparative clinical and spectroscopic pilot study.

    Science.gov (United States)

    Foulks, Gary N; Borchman, Douglas; Yappert, Marta; Kakar, Shelley

    2013-01-01

    Meibomian gland dysfunction (MGD) is a common clinical problem that is often associated with evaporative dry eye disease. Alterations of the lipids of the meibomian glands have been identified in several studies of MGD. This prospective, observational, open-label clinical trial documents the improvement in both clinical signs and symptoms of disease as well as spectroscopic characteristics of the meibomian gland lipids after therapy with topical azithromycin ophthalmic solution and oral doxycycline treatment. Subjects with symptomatic MGD were recruited. Signs of MGD were evaluated with a slit lamp. Symptoms of MGD were measured by the response of subjects to a questionnaire. Meibum lipid-lipid interaction strength, conformation, and phase transition parameters, and meibum protein content were measured using Fourier transform infrared spectroscopy and principal component analysis. Terpenoids, short-chain CH3 moieties, lipid oxidation, wax, cholesterylesters and glycerides were measured with a proton nuclear magnetic resonance (H-NMR) spectrometer. Topical therapy with azithromycin and oral therapy with doxycycline relieved signs and symptoms and restored the lipid properties of the meibomian gland secretion toward normal. Compared with 4 weeks of azithromycin treatment reported in our previous study, oral doxycycline treatment was slightly less effective in improving foreign body sensation and the signs of plugging and secretion. In subjects with clinical evidence of MGD, changes in ordering of the lipids and phase transition temperature were brought closer to normal with azithromycin treatment than doxycycline treatment. Treatment with doxycycline but not azithromycin restored the Fourier transform infrared spectroscopy-principal component analysis scores and relative area of the H-NMR resonance at 1.26 ppm. Both doxycycline and azithromycin treatment restored the levels of the relative areas of the H-NMR resonance at 5.2 and 7.9 ppm to normal levels. The levels

  6. Nuclear spectroscopic studies

    International Nuclear Information System (INIS)

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

    1994-01-01

    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)

  7. 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.

  8. Nuclear spectroscopic studies

    International Nuclear Information System (INIS)

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

    1993-01-01

    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 ampersand 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

  9. Nuclear spectroscopic studies

    International Nuclear Information System (INIS)

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

    1988-01-01

    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 experiments at the Holifield Heavy Ion Research Facility, the SuperHILAC at Berkeley, and Chalk River Tandem Accelerator. Also, we have joined a collaboration to study ultra-relativistic heavy ion physics and one of our group has spent all of 1987 at CERN to work on the WA80 experiment. 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. These results will be described in this document in sections 2A, 2B, 2C, and 2D, 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

  10. Nuclear spectroscopic studies

    International Nuclear Information System (INIS)

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

    1991-01-01

    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 experiments at the Holifield Heavy Ion Research Facility, the SuperHILAC at Berkeley, and Chalk River Tandem Accelerator. Also, we have joined a collaboration to study ultra-relativistic heavy ion physics and one of our group has spent all of 1987 at CERN to work on the WA80 experiment. 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. These results will be described in this document in sections IIA, IIB, 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

  11. Mossbauer spectroscopic studies in ferroboron

    Science.gov (United States)

    Yadav, Ravi Kumar; Govindaraj, R.; Amarendra, G.

    2017-05-01

    Mossbauer spectroscopic studies have been carried out in a detailed manner on ferroboron in order to understand the local structure and magnetic properties of the system. Evolution of the local structure and magnetic properties of the amorphous and crystalline phases and their thermal stability have been addressed in a detailed manner in this study. Role of bonding between Fe 4s and/or 4p electrons with valence electrons of boron (2s,2p) in influencing the stability and magnetic properties of Fe-B system is elucidated.

  12. Vanillin and isovanillin: Comparative vibrational spectroscopic studies, conformational stability and NLO properties by density functional theory calculations

    Science.gov (United States)

    Balachandran, V.; Parimala, K.

    This study is a comparative analysis of FT-IR and FT-Raman spectra of vanillin (3-methoxy-4-hydroxybenzaldehyde) and isovanillin (3-hydroxy-4-methoxybenzaldehyde). The molecular structure, vibrational wavenumbers, infrared intensities, Raman scattering activities were calculated for both molecules using the B3LYP density functional theory (DFT) with the standard 6-311++G∗∗ basis set. The computed values of frequencies are scaled using multiple scaling factors to yield good coherence with the observed values. The calculated harmonic vibrational frequencies are compared with experimental FT-IR and FT-Raman spectra. The geometrical parameters and total energies of vanillin and isovanillin were obtained for all the eight conformers (a-h) from DFT/B3LYP method with 6-311++G∗∗ basis set. The computational results identified the most stable conformer of vanillin and isovanillin as in the "a" form. Non-linear properties such as electric dipole moment (μ), polarizability (α), and hyperpolarizability (β) values of the investigated molecules have been computed using B3LYP quantum chemical calculation. The calculated HOMO and LUMO energies show that charge transfer occurs within the molecules.

  13. Molecular binding of toxic phenothiazinium derivatives, azures to bovine serum albumin: A comparative spectroscopic, calorimetric, and in silico study.

    Science.gov (United States)

    Das, Somnath; Islam, Md Maidul; Jana, Gopal Chandra; Patra, Anirudha; Jha, Pradeep K; Hossain, Maidul

    2017-07-01

    In this paper, the comparative binding behavior of antimalarial drug azure A, azure B and azure C with bovine serum albumin (BSA) has been studied. The interaction has been confirmed by multispectroscopic (UV, fluorescence, Fourier transform infrared (FT-IR), and circular dichroism) and molecular docking techniques. The experimental results show that azure B has the highest BSA binding affinity followed by azure A and azure C. The experimental evidence of binding showed a static quenching mechanism in the interaction azures with BSA. The isothermal titration calorimetry result reveals that the binding was exothermic with positive entropy contribution in each case. The thermodynamic parameters ΔH, ΔG, and ΔS at 25°C were calculated, which indicates that the weak van der Waals forces and hydrogen bonding rather than the hydrophobic effect played an important role in the interaction. According to the theory of Förster nonradiative energy transfer, the distance (r) between the donor (BSA) and acceptor azures found to be albumins. We hope, the outcome of this work will be most helpful for synthesizing a new type of phenothiazinium derivatives of the better therapeutic application. Copyright © 2017 John Wiley & Sons, Ltd.

  14. Comparative study of the interactions between bisphenol-A and its endocrine disrupting analogues with bovine serum albumin using multi-spectroscopic and molecular docking studies.

    Science.gov (United States)

    Ikhlas, Shoeb; Usman, Afia; Ahmad, Masood

    2018-04-24

    Interaction studies of bisphenol analogues; biphenol-A (BPA), bisphenol-B (BPB), and bisphenol-F (BPF) with bovine serum albumin (BSA) were performed using multi-spectroscopic and molecular docking studies at the protein level. The mechanism of binding of bisphenols with BSA was dynamic in nature. SDS refolding experiments demonstrated no stabilization of BSA structure denatured by BPB, however, BSA denatured by BPA and BPF was found to get stabilized. Also, CD spectra and molecular docking studies revealed that BPB bound more strongly and induced more conformational changes in BSA in comparison to BPA. Hence, this study throws light on the replacement of BPA by its analogues and whether the replacement is associated with a possible risk, raising a doubt that perhaps BPB is not a good substitute of BPA.

  15. 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....

  16. Spectroscopic investigations of plasma nitriding processes: A comparative study using steel and carbon as active screen materials

    Science.gov (United States)

    Hamann, S.; Burlacov, I.; Spies, H.-J.; Biermann, H.; Röpcke, J.

    2017-04-01

    Low-pressure pulsed DC H2-N2 plasmas were investigated in the laboratory active screen plasma nitriding monitoring reactor, PLANIMOR, to compare the usage of two different active screen electrodes: (i) a steel screen with the additional usage of CH4 as carbon containing precursor in the feeding gas and (ii) a carbon screen without the usage of any additional gaseous carbon precursor. Applying the quantum cascade laser absorption spectroscopy, the evolution of the concentration of four stable molecular species, NH3, HCN, CH4, and C2H2, has been monitored. The concentrations were found to be in a range of 1012-1016 molecules cm-3. By analyzing the development of the molecular concentrations at variations of the screen plasma power, a similar behavior of the monitored reaction products has been found for both screen materials, with NH3 and HCN as the main reaction products. When using the carbon screen, the concentration of HCN and C2H2 was 30 and 70 times higher, respectively, compared to the usage of the steel screen with an admixture of 1% CH4. Considering the concentration of the three detected hydrocarbon reaction products, a combustion rate of the carbon screen of up to 69 mg h-1 has been found. The applied optical emission spectroscopy enabled the determination of the rotational temperature of the N2+ ion which has been in a range of 650-900 K increasing with the power in a similar way in the plasma of both screens. Also with power the ionic component of nitrogen molecules, represented by the N2+ (0-0) band of the first negative system, as well as the CN (0-0) band of the violet system increase strongly in relation to the intensity of the neutral nitrogen component, i.e., the N2 (0-0) band of the second positive system. In addition, steel samples have been treated with both the steel and the carbon screen resulting in a formation of a compound layer of up to 10 wt. % nitrogen and 10 wt. % carbon, respectively, depending on the screen material.

  17. A comparative spectroscopic and kinetic study of photoexcitations in detergent-isolated and membrane-embedded LH2 light-harvesting complexes.

    Science.gov (United States)

    Freiberg, Arvi; Rätsep, Margus; Timpmann, Kõu

    2012-08-01

    Integral membrane proteins constitute more than third of the total number of proteins present in organisms. Solubilization with mild detergents is a common technique to study the structure, dynamics, and catalytic activity of these proteins in purified form. However beneficial the use of detergents may be for protein extraction, the membrane proteins are often denatured by detergent solubilization as a result of native lipid membrane interactions having been modified. Versatile investigations of the properties of membrane-embedded and detergent-isolated proteins are, therefore, required to evaluate the consequences of the solubilization procedure. Herein, the spectroscopic and kinetic fingerprints have been established that distinguish excitons in individual detergent-solubilized LH2 light-harvesting pigment-protein complexes from them in the membrane-embedded complexes of purple photosynthetic bacteria Rhodobacter sphaeroides. A wide arsenal of spectroscopic techniques in visible optical range that include conventional broadband absorption-fluorescence, fluorescence anisotropy excitation, spectrally selective hole burning and fluorescence line-narrowing, and transient absorption-fluorescence have been applied over broad temperature range between physiological and liquid He temperatures. Significant changes in energetics and dynamics of the antenna excitons upon self-assembly of the proteins into intracytoplasmic membranes are observed, analyzed, and discussed. This article is part of a Special Issue entitled: Photosynthesis Research for Sustainability: from Natural to Artificial. Copyright © 2011. Published by Elsevier B.V.

  18. Spectroscopic studies of copper enzymes

    International Nuclear Information System (INIS)

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

    1986-01-01

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

  19. Spectroscopic, thermal and biological studies of coordination

    Indian Academy of Sciences (India)

    Spectroscopic, 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 ... The thermal decomposition of the complexes as well as thermodynamic parameters ( *}, *, * and *) were estimated using Coats–Redfern and ...

  20. Spectroscopic study of ohmically heated Tokamak discharges

    International Nuclear Information System (INIS)

    Breton, C.; Michelis, C. de; Mattioli, M.

    1980-07-01

    Tokamak discharges interact strongly with the wall and/or the current aperture limiter producing recycling particles, which penetrate into the discharge and which can be studied spectroscopically. Working gas (hydrogen or deuterium) is usually studied observing visible Balmer lines at several toroidal locations. Absolute measurements allow to obtain both the recycling flux and the global particle confinement time. With sufficiently high resolution the isotopic plasma composition can be obtained. The impurity elements can be divided into desorbed elements (mainly oxygen) and eroded elements (metals from both walls and limiter) according to the plasma-wall interaction processes originating them. Space-and time-resolved emission in the VUV region down to about 20 A will be reviewed for ohmically-heated discharges. The time evolution can be divided into four phases, not always clearly separated in a particular discharge: a) the initial phase, lasting less than 10 ms (the so-called burn-out phase), b) the period of increasing plasma current and electron temperature, lasting typically 10 - 100 ms, c) an eventual steady state (plateau of the plasma current with almost constant density and temperature), d) the increase of the electron density up to or just below the maximum value attainable in a given device. For all these phases the results reported from different devices will be described and compared

  1. Spectroscopic studies of the transplutonium elements

    International Nuclear Information System (INIS)

    Carnall, W.T.; Conway, J.G.

    1983-01-01

    The challenging opportunity to develop insights into both atomic structure and the effects of bonding in compounds makes the study of actinide spectroscopy a particularly fruitful and exciting area of scientific endeavor. It is also the interpretation of f-element spectra that has stimulated the development of the most sophisticated theoretical modeling attempted for any elements in the periodic table. The unique nature of the spectra and the wealth of fine detail revealed make possible sensitive tests of both physical models and the results of Hartree-Fock type ab initio calculations. This paper focuses on the unique character of heavy actinide spectroscopy. It discusses how it differs from that of the lighter member of the series and what are the special properties that are manifested. Following the introduction, the paper covers the following: (1) the role of systematic studies and the relationships of heavy-actinide spectroscopy to ongoing spectroscopic investigations of the lighter members of the series; (2) atomic (free-ion) spectra which covers the present status of spectroscopic studies with transplutonium elements, and future needs and directions in atomic spectroscopy; (3) the spectra of actinide compounds which covers the present status and future directions of spectroscopic studies with compounds of the transplutonium elements; and other spectroscopies. 1 figure, 2 tables

  2. Spectroscopic studies of hydrogen collisions

    International Nuclear Information System (INIS)

    Kielkopf, J.

    1991-01-01

    Low energy collisions involving neutral excited states of hydrogen are being studied with vacuum ultraviolet spectroscopy. Atomic hydrogen is generated by focusing an energetic pulse of ArF, KrF, or YAG laser light into a cell of molecular hydrogen, where a plasma is created near the focal point. The H 2 molecules in and near this region are dissociated, and the cooling atomic hydrogen gas is examined with laser and dispersive optical spectroscopy. In related experiments, we are also investigating neutral H + O and H + metal - atom collisions in these laser-generated plasmas

  3. 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.

  4. Nuclear spectroscopic studies: Progress report

    International Nuclear Information System (INIS)

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

    1989-01-01

    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 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 experiments at the Holifield Heavy Ion Research Facility (HHIRF) and the Niels Bohr Institute Tandem Accelerator. Also, we are active in a collaboration (WA80) to study ultra-relativistic heavy ion physics utilizing the SPS accelerator at CERN in Geneva, Switzerland. Our experimental work is 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. These results will be described in this document. 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

  5. Vibrational spectroscopic study of fluticasone propionate

    Science.gov (United States)

    Ali, H. R. H.; Edwards, H. G. M.; Kendrick, J.; Scowen, I. J.

    2009-03-01

    Fluticasone propionate is a synthetic glucocorticoid with potent anti-inflammatory activity that has been used effectively in the treatment of chronic asthma. The present work reports a vibrational spectroscopic study of fluticasone propionate and gives proposed molecular assignments on the basis of ab initio calculations using BLYP density functional theory with a 6-31G* basis set and vibrational frequencies predicted within the quasi-harmonic approximation. Several spectral features and band intensities are explained. This study generated a library of information that can be employed to aid the process monitoring of fluticasone propionate.

  6. Spectroscopic studies of pulsed-power plasmas

    International Nuclear Information System (INIS)

    Maron, Y.; Arad, R.; Dadusc, G.; Davara, G.; Duvall, R.E.; Fisher, V.; Foord, M.E.; Fruchtman, A.; Gregorian, L.; Krasik, Ya.

    1993-01-01

    Recently developed spectroscopic diagnostic techniques are used to investigate the plasma behavior in a Magnetically Insulated Ion Diode, a Plasma Opening Switch, and a gas-puffed Z-pinch. Measurements with relatively high spectral, temporal, and spatial resolutions are performed. The particle velocity and density distributions within a few tens of microns from the dielectric-anode surface are observed using laser spectroscopy. Collective fluctuating electric fields in the plasma are inferred from anisotropic Stark broadening. For the Plasma Opening Switch experiment, a novel gaseous plasma source was developed which is mounted inside the high-voltage inner conductor. The properties of this source, together with spectroscopic observations of the electron density and particle velocities of the injected plasma, are described. Emission line intensities and spectral profiles give the electron kinetic energies during the switch operation and the ion velocity distributions. Secondary plasma ejection from the electrodes is also studied. In the Z-pinch experiment, spectral emission-line profiles are studied during the implosion phase. Doppler line shifts and widths yield the radial velocity distributions for various charge states in various regions of the plasma. Effects of plasma ejection from the cathode are also studied

  7. 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…

  8. Spectroscopic investigation on structure (monomer and dimer), molecular characteristics and comparative study on vibrational analysis of picolinic and isonicotinic acids using experimental and theoretical (DFT & IVP) methods

    Science.gov (United States)

    Ramesh, Gaddam; Reddy, Byru Venkatram

    2018-05-01

    In this investigation, the monomeric structure is determined for picolinic and isonicotinic acids based on geometry optimization for one of the four possible conformers and intramolecular hydrogen bond of Osbnd H⋯O using density functional theory (DFT) employing B3LYP functional supplemented with 6-311++G(d,p) basis set. Using this optimized monomeric form, the dimer structure is determined based on minimum energy and length of hydrogen bonds obtained for two possible dimeric forms yielded due to head-to-tail intermolecular Osbnd H⋯N hydrogen bond (dimer 1) linkage and tail-to -tail intermolecular Osbnd H⋯O hydrogen bond (dimer 2) linkage between pyridine ring and carboxyl group. The structure parameters obtained for monomer and dimer forms are in good agreement with the experimental literature values. The vibrational assignments have been made unambiguously for all the vibrations from FTIR and FT-Raman spectra based on the potential energy distribution (PED) and eigen vectors obtained in DFT and inverse vibrational problem (IVP) computations. The rms error between the observed and scaled frequencies is 7.7 and 9.4 cm-1 for PIA and INA, respectively. A 74-element modified valence force field is derived by Wilson's GF matrix method using 58 experimental frequencies of the two molecules in overlay least-squares technique. The average error between observed and computed frequencies by this method is calculated to be 10.39 cm-1. The results of both DFT and IVP computations yielded good agreement between observed and calculated frequencies. The NLO behaviour using hyperpolarizability values; and HOMO and LUMO energies; of the two molecules are investigated by DFT. Charge density distribution and site of chemical reactivity of the molecules are studied by molecular electrostatic surface potential (MESP). Stability of the molecules arising from hyper conjugative interactions and charge delocalization has been analyzed using natural bond orbital (NBO

  9. Resolution and Determination of the Absolute Configuration of a Twisted Bis-Lactam Analogue of Troger's Base: A Comparative Spectroscopic and Computational Study

    DEFF Research Database (Denmark)

    Rúnarsson, Ögmundur Vidar; Benkhäuser, Christian; Christensen, Niels Johan

    2015-01-01

    ) and electronic circular dichroism (ECD) spectra. The absolute configuration of (-)-2 was determined by comparing experimental and calculated electronic circular dichroism (ECD) spectra. The corresponding theoretical spectra were calculated using the lowest energy conformation of (R,R)-2 and (S,S)-2 at the B3LYP...

  10. 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.

  11. 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.

  12. Linear response properties required to simulate vibrational spectra of biomolecules in various media: (R)-phenyloxirane (A comparative theoretical and spectroscopic vibrational study)

    DEFF Research Database (Denmark)

    Jalkanen, Karl J.; Jürgensen, Vibeke Würtz; Degtyarenko, I.M.

    2005-01-01

    We here present a combined VA, VCD, Raman and ROA vibrational study of phenyloxirane. We have simulated the vibrational absorption (VA), also called IR, vibrational circular dichroism (VCD), Raman scattering and Raman optical activity (ROA) intensities utilizing the density functional theory (DFT...

  13. Effects of LED or laser phototherapy on bone defects grafted with MTA and irradiated with laser or LED light: a comparative Raman spectroscopic study

    Science.gov (United States)

    Pinheiro, Antonio L. B.; Soares, Luiz G. P.; Barbosa, Artur Felipe S.; Silveira, Landulfo, Jr.

    2012-03-01

    We studied peaks of calcium hydroxyapatite - CHA on defects grafted with MTA, treated or not with Light Emitting Diode - LED or IR Laser. 54 rats were divided in 6 groups each subdivided into 3 subgroups (15,21,30d). LED (λ850 +/- 10nm) or IR Laser (λ850 nm) was applied over (LED) or in 4 points around the defect at 48 h intervals for 15 days. Raman readings were taken at the surface of the defect. The smaller overall intensity of the peak was found in Group MTA + Laser (1510.2 +/- 274.1) and the highest on Group LED (2322 +/- 715). There were no statistically significant differences between non-irradiated subjects on regards the CHA peaks. On the other hand, there were statistically significant differences between the Group Clot and LED, Clot and Laser, and Clot and MTA + Laser (p =0.01, p = 0.02, p = 0.003). There were no significant differences between Group MTA and MTA + LED (p=0.2) but significant differences were seen between Groups MTA and MTA + Laser (p=0.01). Significant differences were also observed between Groups LED and Laser (p <0.001) and between Groups MTA + LED and MTA + Laser (p=0.009). MTA, due to its characteristics, seemed to be directly affected by the light. However, the use of either phototherapy positively affected bone healing similarly as observed on different studies using other biomaterials. The overall analysis of our results indicated that the use of either light source resulted in a better, more advanced, and of quality bone repair.

  14. Submillimeter Spectroscopic Study of Semiconductor Processing Plasmas

    Science.gov (United States)

    Helal, Yaser H.

    Plasmas used for manufacturing processes of semiconductor devices are complex and challenging to characterize. The development and improvement of plasma processes and models rely on feedback from experimental measurements. Current diagnostic methods are not capable of measuring absolute densities of plasma species with high resolution without altering the plasma, or without input from other measurements. At pressures below 100 mTorr, spectroscopic measurements of rotational transitions in the submillimeter/terahertz (SMM) spectral region are narrow enough in relation to the sparsity of spectral lines that absolute specificity of measurement is possible. The frequency resolution of SMM sources is such that spectral absorption features can be fully resolved. Processing plasmas are a similar pressure and temperature to the environment used to study astrophysical species in the SMM spectral region. Many of the molecular neutrals, radicals, and ions present in processing plasmas have been studied in the laboratory and their absorption spectra have been cataloged or are in the literature for the purpose of astrophysical study. Recent developments in SMM devices have made its technology commercially available for applications outside of specialized laboratories. The methods developed over several decades in the SMM spectral region for these laboratory studies are directly applicable for diagnostic measurements in the semiconductor manufacturing industry. In this work, a continuous wave, intensity calibrated SMM absorption spectrometer was developed as a remote sensor of gas and plasma species. A major advantage of intensity calibrated rotational absorption spectroscopy is its ability to determine absolute concentrations and temperatures of plasma species from first principles without altering the plasma environment. An important part of this work was the design of the optical components which couple 500 - 750 GHz radiation through a commercial inductively coupled plasma

  15. Nuclear spectroscopic studies in 162Yb

    International Nuclear Information System (INIS)

    Behrens, H.

    1980-01-01

    The decay of the highly excited 162 Yb nuclei formed in the reaction 150 Sm( 16 O,4n) 162 Yb to the ground state was studied using different gamma detectors and an electron spectrometer, a so called mini-orange. The isotope 162 Yb was moreover produced and spectroscoped by the beta-decay of 162 Lu. For the identification of decay cascades, which were passed after the fusion, and for the determination of the multipolarity of the contributing energy transitions a series of experiments took place: The excitation functions and the angular distributions of the emitted gamma radiation was measured, the conversion coefficients of important transitions were determined, and coincidence events between two detectors occasionally were registrated and analyzed. In the beta decay measurement an assignment of gamma transitions to 162 Yb followed due to the lifetime, under which they occured. The found states of 162 Yb upto spins of 22 h/2π and excitation energies above 5 MeV belong to five rotational bands. The yrast band shows a weak backbending. Corresponding to their spins and parities the bands can be reduced to intrinsic excitation of two quasineutrons. The analysis of the beta-decay of 162 Lu, which takes place from three states in 162 Lu, leads to the lowest levels of the gamma-vibrational band and the band head of the beta band. The microscopic interpretation of the rotational bands and the description of the backbending behaviour are as the interpretation of the states involved at the beta decay in agreement with experimental and theoretical results for neighbouring ytterbium isotopes. (orig.) [de

  16. Spectroscopic studies on colloid-borne uranium

    International Nuclear Information System (INIS)

    Ulrich, K.U.; Weiss, S.; Foerstendorf, H.; Brendler, V.; Zaenker, H.; Rossberg, A.; Scheinost, A.C.

    2005-01-01

    Full text of publication follows: Information on molecular speciation provides a basis for the reliable assessment of actinide migration in the environment. We use several methods for the separation of colloids from liquids (e.g. ultracentrifugation, ultrafiltration) in combination with spectroscopic techniques (EXAFS, ATR-FTIR, Moessbauer) and modeling of surface complexation reactions. This enables us to investigate the speciation of colloid-borne uranium in waters occurring in or escaping from abandoned uranium mines during the remediation process. Mine flooding was simulated on a 100 L scale by mixing acid mine water of elevated U concentration with oxic, near-neutral groundwater until pH ∼ 5.5 was reached. The freshly formed colloids adsorbed 95% of the total uranium and consisted mainly of 2-line ferri-hydrite (Fh) besides traces of aluminum, sulfur, silica, and carbon compounds. EXAFS analysis at the U-LIII absorption edge suggested a bidentate surface complex of UO 2 2+ on FeO 6 octahedra, but two minor backscattering contributions in close vicinity to the absorber remained unexplained. Since only Al could be excluded as backscattering atom, we studied U sorption on Fh at pH 5.5 in presence and in absence of sulfate, silicate, and atmospheric CO 2 to clarify the bond structure. EXAFS showed the unknown backscattering contributions in all the sorption samples regardless of the presence or absence of the tested components. Contrary to structural models proposed in the literature, bi-dentately complexed carbonate ligands do not explain our experimental EXAFS data. But ATR-IR spectra showed that U-carbonato complexes must be involved in the sorption of uranyl on Fh. These results are not contradictory if the carbonate ligands were bound mono-dentately. Nevertheless, carbon cannot act as backscattering atom in carbonate-free samples prepared in N 2 atmosphere. We propose a new structural model including exclusively Fe, H, and O atoms in which the bi

  17. Nuclear resonance vibrational spectroscopic studies of iron-containing biomolecules

    International Nuclear Information System (INIS)

    Ohta, Takehiro; Seto, Makoto

    2014-01-01

    In this review, we report recent nuclear resonance vibrational spectroscopic (NRVS) studies of iron-containing biomolecules and their model complexes. The NRVS is synchrotron-based element-specific vibrational spectroscopic methods. Unlike Raman and infrared spectroscopy, the NRVS can investigate all iron motions without selection rules, which provide atomic level insights into the structure/reactivity correlation of biologically relevant iron complexes. (author)

  18. Fuel cells: spectroscopic studies in the electrocatalysis of alcohol oxidation

    OpenAIRE

    Iwasita Teresa

    2002-01-01

    Modern spectroscopic methods are useful for elucidating complex electrochemical mechanisms as those occurring during the oxidation of small organic molecules (CH3OH, HCOH, HCOOH). In the present paper it is shown the use of spectroscopic methods to study the oxidation of alcohols on platinum or Pt-based binary electrodes. These reactions are of importance in conexion with the development of anode systems for use in fuel cells. Mass spectrometry and FT infrared spectroscopy allow to establishi...

  19. Charged particle reaction studies on /sup 14/C. [Spectroscopic factors

    Energy Technology Data Exchange (ETDEWEB)

    Cecil, F E; Shepard, J R; Anderson, R E; Peterson, R J; Kaczkowski, P [Colorado Univ., Boulder (USA). Nuclear Physics Lab.

    1975-12-22

    The reactions /sup 14/C(p,d), (d,d') and (d,p) have been measured for E/sub p/ = 27 MeV and E/sub d/ = 17 MeV. The (d,d') and (d,p) reactions were studied between theta/sub lab/ = 15/sup 0/ and 85/sup 0/; the (p,d) reactions, between theta/sub lab/ = 5/sup 0/ and 40/sup 0/. The /sup 14/C deformation parameters were deduced from the deuteron inelastic scattering and found to agree with deformations measured in nearby doubly even nuclei. The spectroscopic factors deduced from the (p,d) reaction allowed a /sup 14/C ground-state wave function to be deduced which compares favorably with a theoretically deduced wave function. The (p,d) and (d,p) spectroscopic factors are consistent. The implications of our /sup 14/C ground-state wave function regarding the problem of the /sup 14/C hindered beta decay are discussed.

  20. Raman spectroscopic studies of hydrogen clathrate hydrates.

    Science.gov (United States)

    Strobel, Timothy A; Sloan, E Dendy; Koh, Carolyn A

    2009-01-07

    Raman spectroscopic measurements of simple hydrogen and tetrahydrofuran+hydrogen sII clathrate hydrates have been performed. Both the roton and vibron bands illuminate interesting quantum dynamics of enclathrated H(2) molecules. The complex vibron region of the Raman spectrum has been interpreted by observing the change in population of these bands with temperature, measuring the absolute H(2) content as a function of pressure, and with D(2) isotopic substitution. Quadruple occupancy of the large sII clathrate cavity shows the highest H(2) vibrational frequency, followed by triple and double occupancies. Singly occupied small cavities display the lowest vibrational frequency. The vibrational frequencies of H(2) within all cavity environments are redshifted from the free gas phase value. At 76 K, the progression from ortho- to para-H(2) occurs over a relatively slow time period (days). The rotational degeneracy of H(2) molecules within the clathrate cavities is lifted, observed directly in splitting of the para-H(2) roton band. Raman spectra from H(2) and D(2) hydrates suggest that the occupancy patterns between the two hydrates are analogous, increasing confidence that D(2) is a suitable substitute for H(2). The measurements suggest that Raman is an effective and convenient method to determine the relative occupancy of hydrogen molecules in different clathrate cavities.

  1. Nonlinear spectroscopic studies of chiral media

    International Nuclear Information System (INIS)

    Belkin, Mikhail Alexandrovich

    2004-01-01

    Molecular chirality plays an important role in chemistry, biology, and medicine. Traditional optical techniques for probing chirality, such as circular dichroism and Raman optical activity rely on electric-dipole forbidden transitions. As a result, their intrinsic low sensitivity limits their use to probe bulk chirality rather than chiral surfaces, monolayers or thin films often important for chemical or biological systems. Contrary to the traditional chirality probes, chiral signal in sum-frequency generation (SFG) is electric-dipole allowed both on chiral surface and in chiral bulk making it a much more promising tool for probing molecular chirality. SFG from a chiral medium was first proposed in 1965, but had never been experimentally confirmed until this thesis work was performed. This thesis describes a set of experiments successfully demonstrating that chiral SFG responses from chiral monolayers and liquids are observable. It shows that, with tunable inputs, SFG can be used as a sensitive spectroscopic tool to probe chirality in both electronic and vibrational resonances of chiral molecules. The monolayer sensitivity is feasible in both cases. It also discusses the relevant theoretical models explaining the origin and the strength of the chiral signal in vibrational and electronic SFG spectroscopies

  2. Vibrational spectroscopic study of terbutaline hemisulphate

    Science.gov (United States)

    Ali, H. R. H.; Edwards, H. G. M.; Kendrick, J.; Scowen, I. J.

    2009-05-01

    The Raman spectrum of terbutaline hemisulphate is reported for the first time, and molecular assignments are proposed on the basis of ab initio BLYP DFT calculations with a 6-31G* basis set and vibrational frequencies predicted within the quasi-harmonic approximation; these predictions compare favourably with the observed vibrational spectra. Comparison with previously published infrared data explains several spectral features. The results from this study provide data that can be used for the preparative process monitoring of terbutaline hemisulphate, an important β 2 agonist drug in various dosage forms and its interaction with excipients and other components.

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

    Indian Academy of Sciences (India)

    Spectroscopic and antimicrobial studies of polystyrene films under air plasma and He-Ne laser treatment ... The parameters such as (1) surface area by contact angle measurements, (2) quality of material before and after treatment by SEM and FTIR spectra and (3) material characterization by UV-vis spectra were studied.

  4. Spectroscopic study of low-lying 16N levels

    International Nuclear Information System (INIS)

    Bardayan, Daniel W.; O'Malley, Patrick; Blackmon, Jeff C.; Chae, K.Y.; Chipps, K.; Cizewski, J.A.; Hatarik, Robert; Jones, K.L.; Kozub, R. L.; Matei, Catalin; Moazen, Brian; Nesaraja, Caroline D.; Pain, Steven D.; Paulauskas, Stanley; Peters, W.A.; Pittman, S.T.; Schmitt, Kyle; Shriner, J.F. Jr.; Smith, Michael Scott

    2008-01-01

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

  5. 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.

  6. Spectroscopic analysis of bones for forensic studies

    International Nuclear Information System (INIS)

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

    2014-01-01

    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

  7. Spectroscopic Study of NGC 281 West

    Science.gov (United States)

    Hasan, Priya

    2018-04-01

    NGC 281 is a complex region of star formation at 2.8 kpc. This complex is situated 300 pc above the Galactic plane, and appears to be part of a 270 pc diameter ring of atomic and molecular clouds expanding at 22 km/s (Megeath et al. 2003). It appears that two modes of triggered star formation are at work here: an initial supernova to trigger the ring complex and the initial O stars and the subsequent triggering of low mass star formation by photoevaporation driven molecular core compression. To get a complete census of the young stellar population, we use observations from Chandra ACIS 100 ksec coupled with data from 2MASS and Spitzer. The Master X-ray catalog has 446 sources detected in different bandpasses. We present the spatial distribution of Class I, II and III sources to study the progress of star formation. We also determine the gas to dust ratio NH/AK to be 1.93 ± 0.47 ×1022 cm‑2 mag‑1 for this region. In this article, we present NGC 281 as a good target to study with the 3.6-m Devasthal Optical Telescope (DOT) in spectroscopy. With these spectra, we look for evidence for the pre-main-sequence (PMS) nature of the objects, study the properties of the detected emission lines as a function of evolutionary class, and obtain spectral types for the observed young stellar objects (YSOs). The temperatures implied by the spectral types can be combined with luminosities determined from the near-infrared (NIR) photometry to construct Hertzsprung–Russell (HR) diagrams for the clusters. By comparing the positions of the YSOs in the HR diagrams with the PMS tracks, we can determine the ages of the embedded sources and study the relative ages of the YSOs with and without optically thick circumstellar disks.

  8. Proton MR spectroscopic features of liver cirrhosis : comparing with normal liver

    International Nuclear Information System (INIS)

    Cho, Soon Gu; Choi, Won; Kim, Young Soo; Kim, Mi Young; Jee, Keum Nahn; Lee, Kyung Hee; Suh, Chang Hae

    2000-01-01

    The purpose of this study was to determine the proton MR spectroscopic features of liver cirrhosis and the different proton MR spectroscopic features between liver cirrhosis and the normal human liver by comparing the two different conditions. The investigation involved 30 cases of in-vivo proton MR spectra obtained from 15 patients with liver cirrhosis demonstrated on the basis of radiologic and clinical findings, and from 15 normal volunteers without a past or current history of liver disease. MR spectroscopy involved the use of 1.5T GESigna Horizon system (GE Medical Systems, Milwaukee, U. S. A.) with body coil. STEAM (STimulated Echo-Acquisition Mode) with 3000/30 msec of TR/TE was used for signal acquisition; patients were in the prone position and respiration was not interrupted. Cases were assigned to either the cirrhosis or normal group, and using the proton MR spectra of cases of in each group, peak changes occurring in lipids (at 1.3 ppm), glutamate and glutamine (at 2.4-2.5 ppm), phosphomonoesters (at 3.0-3.1 ppm), and glycogen and glucose (at 3.4-3.9 ppm) were evaluated. Mean and standard deviation of the ratio of glutamate + glutamine/lipids, phosphomonoesters/lipids, glycogen + glucose/lipids were calculated from the area of their peaks. The ratio of various metabolites to lipid content was compared between the normal and cirrhosis group. The main characteristic change in proton MR spectra in cases of liver cirrhosis compared with normal liver was decreased relative intensity of lipid peak. Mean and standard deviation of ratio of glutamate + glutamine/lipids, phosphomonoesters /lipids, glycogen + glucose /lipid calculated from the area of their peaks of normal and cirrhotic liver were 0.0204 ±0.0067 and 0.0693 ±0.0371 (p less than 0.05), 0.0146 ± 0.0090 and 0.0881 ±0.0276 (p less than 0.05), 0.0403 ± 0.0267 and 0.2325 ± 0.1071 (p less than 0.05), respectively The other characteristic feature of proton MR spectra of liver cirrhosis was the peak

  9. Nonplanar property study of antifungal agent tolnaftate-spectroscopic approach

    Science.gov (United States)

    Arul Dhas, D.; Hubert Joe, I.; Roy, S. D. D.; Balachandran, S.

    2011-09-01

    Vibrational analysis of the thionocarbamate fungicide tolnaftate which is antidermatophytic, antitrichophytic and antimycotic agent, primarily inhibits the ergosterol biosynthesis in the fungus, was carried out using NIR FT-Raman and FTIR spectroscopic techniques. The equilibrium geometry, various bonding features, harmonic vibrational wavenumbers and torsional potential energy surface (PES) scan studies have been computed using density functional theory method. The detailed interpretation of the vibrational spectra has been carried out with the aid of VEDA.4 program. Vibrational spectra, natural bonding orbital (NBO) analysis and optimized molecular structure show the clear evidence for electronic interaction of thionocarbamate group with aromatic ring. Predicted electronic absorption spectrum from TD-DFT calculation has been compared with the UV-vis spectrum. The Mulliken population analysis on atomic charges and the HOMO-LUMO energy were also calculated. Vibrational analysis reveals that the simultaneous IR and Raman activation of the C-C stretching mode in the phenyl and naphthalene ring provide evidence for the charge transfer interaction between the donor and acceptor groups and is responsible for its bioactivity as a fungicide.

  10. 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.

  11. Near-Infrared Spectroscopic Study of Chlorite Minerals

    Directory of Open Access Journals (Sweden)

    Min Yang

    2018-01-01

    Full Text Available The mineral chemistry of twenty chlorite samples from the United States Geological Survey (USGS spectral library and two other regions, having a wide range of Fe and Mg contents and relatively constant Al and Si contents, was studied via infrared (IR spectroscopy, near-infrared (NIR spectroscopy, and X-ray fluorescence (XRF analysis. Five absorption features of the twenty samples near 4525, 4440, 4361, 4270, and 4182 cm−1 were observed, and two diagnostic features at 4440 and 4280 cm−1 were recognized. Assignments of the two diagnostic features were made for two combination bands (ν+δAlAlO−OH and ν+δSiAlO−OH by regression with IR fundamental absorptions. Furthermore, the determinant factors of the NIR band position were found by comparing the band positions with relative components. The results showed that Fe/(Fe + Mg values are negatively correlated with the two NIR combination bands. The findings provide an interpretation of the NIR band formation and demonstrate a simple way to use NIR spectroscopy to discriminate between chlorites with different components. More importantly, spectroscopic detection of mineral chemical variations in chlorites provides geologists with a tool with which to collect information on hydrothermal alteration zones from hyperspectral-resolution remote sensing data.

  12. Moessbauer spectroscopic studies of hemoglobin and its isolated subunits

    International Nuclear Information System (INIS)

    Hoy, G.R.; Cook, D.C.; Berger, R.L.; Friedman, F.K.

    1986-01-01

    Samples of 90% enriched 57Fe hemoglobin and its isolated subunits have been prepared. Moessbauer spectroscopic measurements have been made on three such samples. Sample one contained contributions of oxyhemoglobin, deoxyhemoglobin, and carbonmonoxyhemoglobin. This sample was studied from a temperature of 90 K down to 230 mK. Measurements were also made at 4.2 K using a small applied magnetic field of 1.0 T. In general, the measured quadrupole splittings and isomer shifts for each component agreed with previous measurements on single component samples in the literature, and thus demonstrated that chemically enriched hemoglobin has not been altered. The second and third samples were isolated alpha and beta subunits, respectively. We have found measurable Moessbauer spectral differences between the HbO 2 sites in the alpha subunit sample and the beta subunit sample. The measured Moessbauer spectral areas indicate that the iron ion has the largest mean-square displacement at the deoxy Hb sites as compared to that at the oxy- and carbonmonoxy Hb sites. The mean-square displacement at the HbO 2 sites is the smallest

  13. Inhibition of urinary calculi -- a spectroscopic study

    Science.gov (United States)

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

    2008-10-01

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

  14. 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, ...

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

    African Journals Online (AJOL)

    Molar conductance measurements in dmf indicate 1:3 electrolytes in all cases. Magnetic moment values are close proximity of the Van Vleck values. IR studies suggest the coordination of the ligand is through the azomethine, the phenolic oxygen atom and the carbonyl oxygen of the hydrazonic moiety. The nitrate ion is also ...

  16. Spectroscopic studies of hydrogen atom and molecule collisions: Performance report

    International Nuclear Information System (INIS)

    Kielkopf, J.

    1986-01-01

    This research is concerned with spectroscopic measurements of collisions in atomic and molecular hydrogen in order to clarify the basic physical processes that take place during radiative collisions and to provide experimental values for systems where the theoretical analysis is tractable. To this end, we proposed to measure from the cores to the far wings the profiles of the spectral lines of atomic hydrogen broadened by molecular hydrogen and noble gases, and to study energy transfer in the atom and molecule

  17. Spectroscopic study of gamma irradiated bovine hemoglobin

    International Nuclear Information System (INIS)

    Maghraby, Ahmed Mohamed; Ali, Maha Anwar

    2007-01-01

    In the present study, the effects of ionizing radiation of Cs-137 and Co-60 from 4.95 to 743.14 Gy and from 40 Gy to 300 kGy, respectively, on some bovine hemoglobin characteristics were studied. Such an effect was evaluated using electron paramagnetic resonance (EPR) spectroscopy, and infra-red (IR) spectroscopy. Bovine hemoglobin EPR spectra were recorded and analyzed before and after irradiation and changes were explained in detail. IR spectra of unirradiated and irradiated Bovine hemoglobin were recorded and analyzed also. It was found that ionizing radiation may lead to the increase of free radicals production, the decrease in α-helices contents, which reflects the degradation of hemoglobin molecular structure, or at least its incomplete performance. Results also show that the combined application of EPR and FTIR spectroscopy is a powerful tool for determining structural modification of bovine hemoglobin samples exposed to gamma irradiation

  18. Betulinic acid spectroscopic studies by NMR

    International Nuclear Information System (INIS)

    Junges, Mario Jose; Fernandes, Joao Batista; Rodrigues Filho, Edson; Vieira, Paulo Cezar; Silva, Maria Fatima das G. Fernandes da

    1995-01-01

    HMQC, HMBC, COSY 1 H- 1 H, DEPT, COSYHLR were used to assign the hydrogen and carbon chemical shifts of betulinic acid. On base in this study it is proposed to change the δ of the carbons 6, 11, 18, 19 and 26 and of the methyls hydrogen in the literature for betulinic acid, as well as of the compounds where betulinic acid was used as model. It was verified that H-5, δ 0,82, is in position strongly shielded. (author)

  19. Progress report on nuclear spectroscopic studies

    International Nuclear Information System (INIS)

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

    1994-01-01

    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

  20. Progress report on nuclear spectroscopic studies

    International Nuclear Information System (INIS)

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

    1996-01-01

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

  1. Nonlinear spectroscopic studies of interfacial molecular ordering

    International Nuclear Information System (INIS)

    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

  2. Spectroscopic studies of silver boro tellurite glasses

    Science.gov (United States)

    Kumar, E. Ramesh; Kumari, K. Rajani; Rao, B. Appa; Bhikshamaiah, G.

    2014-04-01

    The FTIR absorption and Raman scattering studies were used to obtain the structural information of AgI-Ag2O-[(1-x)B2O3-xTeO2] (x=0 to 1 mol% in steps of 0.2) glasses. The glassy nature of the compounds has been confirmed by X-ray diffraction. FTIR and Raman spectra were recorded for all samples at room temperature. FTIR spectra which provides the information about the change in bond structure of the glasses. Raman spectra provide the effect of TeO2 on SBT glass system is that as increasing the concentration of TeO2 the band intensity at 707 cm-1 increase.

  3. Spectroscopic studies of silver boro tellurite glasses

    Energy Technology Data Exchange (ETDEWEB)

    Kumar, E. Ramesh, E-mail: apparao.bojja@gmail.com; Kumari, K. Rajani, E-mail: apparao.bojja@gmail.com; Rao, B. Appa, E-mail: apparao.bojja@gmail.com; Bhikshamaiah, G., E-mail: apparao.bojja@gmail.com [Department of Physics, Osmania University, Hyderabad-500007 (India)

    2014-04-24

    The FTIR absorption and Raman scattering studies were used to obtain the structural information of AgI−Ag{sub 2}O−[(1−x)B{sub 2}O{sub 3}−xTeO{sub 2}] (x=0 to 1 mol% in steps of 0.2) glasses. The glassy nature of the compounds has been confirmed by X-ray diffraction. FTIR and Raman spectra were recorded for all samples at room temperature. FTIR spectra which provides the information about the change in bond structure of the glasses. Raman spectra provide the effect of TeO{sub 2} on SBT glass system is that as increasing the concentration of TeO{sub 2} the band intensity at 707 cm{sup −1} increase.

  4. Fuel cells: spectroscopic studies in the electrocatalysis of alcohol oxidation

    Directory of Open Access Journals (Sweden)

    Iwasita Teresa

    2002-01-01

    Full Text Available Modern spectroscopic methods are useful for elucidating complex electrochemical mechanisms as those occurring during the oxidation of small organic molecules (CH3OH, HCOH, HCOOH. In the present paper it is shown the use of spectroscopic methods to study the oxidation of alcohols on platinum or Pt-based binary electrodes. These reactions are of importance in conexion with the development of anode systems for use in fuel cells. Mass spectrometry and FT infrared spectroscopy allow to establishing the reaction intermediates and products and the dependence of the amount of species on the applied potential. FTIR and scanning tunneling microscopy contribute to understand the effects of the surface structure on the rate of reaction. Examples are presented for methanol and ethanol oxidation at pure and modified Pt catalysts.

  5. Electrochemical impedance spectroscopic study of passive zirconium

    Energy Technology Data Exchange (ETDEWEB)

    Ai Jiahe; Chen Yingzi [Center for Electrochemical Science and Technology, Department of Materials Science and Engineering, Pennsylvania State University, University Park, PA 16802 (United States); Urquidi-Macdonald, Mirna [Department of Engineering Science and Mechanics, Pennsylvania State University, University Park, PA 16802 (United States); Macdonald, Digby D. [Center for Electrochemical Science and Technology, Department of Materials Science and Engineering, Pennsylvania State University, University Park, PA 16802 (United States)], E-mail: ddm2@psu.edu

    2008-09-30

    Spent, unreproccessed nuclear fuel is generally contained within the operational fuel sheathing fabricated from a zirconium alloy (Zircaloy 2, Zircaloy 4, or Zirlo) and is then stored in a swimming pool and/or dry storage facilities until permanent disposal in a licensed repository. During this period, which begins with irradiation of the fuel in the reactor during operation, the fuel sheathing is exposed to various, aggressive environments. The objective of the present study was to characterize the nature of the passive film that forms on pure zirconium in contact with an aqueous phase [0.1 M B(OH){sub 3} + 0.001 M LiOH, pH 6.94] at elevated temperatures (in this case, 250 deg. C), prior to storage, using electrochemical impedance spectroscopy (EIS) with the data being interpreted in terms of the point defect model (PDM). The results show that the corrosion resistance of zirconium in high temperature, de-aerated aqueous solutions is dominated by the outer layer. The extracted model parameter values can be used in deterministic models for predicting the accumulation of general corrosion damage to zirconium under a wide range of conditions that might exist in some repositories.

  6. Spectroscopic study of biologically active glasses

    Science.gov (United States)

    Szumera, M.; Wacławska, I.; Mozgawa, W.; Sitarz, M.

    2005-06-01

    It is known that the chemical activity phenomenon is characteristic for some inorganic glasses and they are able to participate in biological processes of living organisms (plants, animals and human bodies). An example here is the selective removal of silicate-phosphate glass components under the influence of biological solutions, which has been applied in designing glasses acting as ecological fertilizers of controlled release rate of the nutrients for plants. The structure of model silicate-phosphate glasses containing the different amounts of the glass network formers, i.e. Ca 2+ and Mg 2+, as a binding components were studied. These elements besides other are indispensable of the normal growth of plants. In order to establish the function and position occupied by the particular components in the glass structure, the glasses were examined by FTIR spectroscopy (with spectra decomposition) and XRD methods. It has been found that the increasing amount of MgO in the structure of silicate-phosphate glasses causes the formation of domains the structure of which changes systematically from a structure of the cristobalite type to a structure corresponding to forsterite type. Whilst the increasing content of CaO in the structure of silicate-phosphate glasses causes the formation of domains the structure of which changes from a structure typical for cristobalite through one similar to the structure of calcium orthophosphate, to a structure corresponding to calcium silicates. The changing character of domains structure is the reason of different chemical activity of glasses.

  7. 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, ...

  8. Statistical spectroscopic studies in nuclear structure physics

    International Nuclear Information System (INIS)

    Halemane, T.R.

    1979-01-01

    The spectral distribution theory establishes the centroid and width of the energy spectrum as quantities of fundamental importance and gives credence to a geometry associated with averages of the product of pairs of operators acting within a model space. Utilizing this fact and partitioning the model space according to different group symmetries, simple and physically meaningful expansions are obtained for the model interactions. In the process, a global measure for the goodness of group symmetries is also developed. This procedure could eventually lead to a new way of constructing model interactions for nuclear structure studies. Numerical results for six (ds)-shell interactions and for scalar-isospin, configuration-isospin, space symmetry, supermultiplet and SU(e) x SU(4) group structures are presented. The notion of simultaneous propagation of operator averages in the irreps of two or more groups (not necessarily commuting) is also introduced. The non-energy-weighted sum rule (NEWSR) for electric and magnetic multipole excitations in the (ds)-shell nuclei 20 Ne, 24 Mg, 28 Si, 32 S, and 36 Ar are evaluated. A generally applicable procedure for evaluating the eigenvalue bound to the NEWSR is presented and numerical results obtained for the said excitations and nuclei. Comparisons are made with experimental data and shell-model results. Further, a general theory is given for the linear-energy-weighted sum rule (LEWSR). When the Hamiltonian is one-body, this has a very simple form (expressible in terms of occupancies) and amounts to an extension of the Kurath sum rule to other types of excitations and to arbitrary one-body Hamiltonians. Finally, we develop a statistical approach to perturbation theory and inverse-energy-weighted sum rules, and indicate some applications

  9. Spectroscopic Studies of the Nucleus GOLD-195

    Science.gov (United States)

    Fischer, Susan Marie

    The nucleus ^{195}Au has been studied via in-beam gamma -ray and electron spectroscopy with the reactions ^{196}Pt(p,2n)^ {195}Au at beam energies of 12 and 16 MeV, and the reaction ^{rm nat }Ir(alpha,2n) ^{195}Au at a beam energy of 26 MeV. All experiments were performed at the University of Notre Dame tandem accelerator facility and utilized elements of the University of Pittsburgh multi-detector gamma-array and ICEBall mini-orange electron spectrometer. Fifty-five new transitions and thirty-six new energy levels have been observed. The U(6/4) supersymmetric algebra has been proposed to provide a simultaneous description for the positive parity states of the pair of nuclei ^{194 }Pt and ^{195}Au. The observed energy spectra for these nuclei show satisfactory agreement with the U(6/4) predicted spectra. The collective properties including relative B(E2) values for the Pt and Au nuclei in this mass region are also consistent with theoretical predictions. However, the measured E2/M1 mixing ratios for transitions in ^{195} Au indicate that the single particle description for the odd-A nucleus is incomplete. The new data for ^{195}Au is further combined with the existing data for ^{194} Pt and ^{195}Pt within the context of the larger U_{ nu}(6/12) otimes U_{pi}(6/4) supersymmetry. A consistent fit to the energy eigenvalue equation is obtained and a modified prediction for the negative parity states in the odd-odd nucleus ^{196} Au is made. Thus, the proposal of an underlying supersymmetry for the quartet of nuclei ^ {194}Pt-^{195} Pt-^{195}Au- ^{196}Au also appears valid. New transitions and levels involved in the negative parity h_{11/2} decoupled band in ^{195}Au have also been observed. The band appears to be much more fragmented at high spins than the analogous structures in the lighter odd-A Au nuclei, but it is unclear what the source of this difference is. It is, however, proposed that a consistent description for both the positive and negative parity

  10. Raman spectroscopic studies of optically trapped red blood cells

    International Nuclear Information System (INIS)

    Dasgupta, R.; Gupta, P.K.

    2010-01-01

    Raman spectroscopic studies were performed on optically trapped red blood cells (RBCs) collected from healthy volunteers and patients suffering from malaria (Plasmodium vivax infection) using near infrared (785 nm) laser source. The results show significant alteration in the spectra averaged over ∼ 50 non-parasitized RBCs per sample. As compared to RBCs from healthy donors, in cells collected from malaria patients, a significant decrease in the intensity of the low spin (oxygenated-haemoglobin) marker Raman band at 1223 cm -1 (υ 13 or υ 42 ) along with a concomitant increase in the high spin (deoxygenated-haemoglobin) marker bands at 1210 cm -1 (υ 5 + υ 18 ) and 1546 cm -1 (υ 11 ) was observed. The changes primarily suggest a reduced haemoglobin-oxygen affinity for the non-parasitized red cells in malaria patients. The possible causes include up regulation of intra-erythrocytic 2,3-diphosphoglycerate and/or ineffective erythropoiesis resulted from the disease. During the above study we also observed that significant photo-damage may results to the intracellular haemoglobin (Hb) if higher laser power is used. For a laser power above ∼ 5 mW the observed increase in intensity of the Raman bands at 975 cm -1 (υ 46 ), 1244 cm -1 (υ 42 ) and 1366 cm -1 (υ 4 ) with increasing exposure time suggests photo-denaturation of Hb and the concomitant decrease in intensity of the Raman band at 1544 cm -1 (υ 11 ) suggests photo induced methaemoglobin formation. The photo damage of intracellular haemoglobin by the above processes was also observed to result in intracellular heme aggregation. (author)

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

    Science.gov (United States)

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

    2017-04-01

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

  12. 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.

  13. Spectroscopic studies of carbon impurities in PISCES-A

    International Nuclear Information System (INIS)

    Ra, Y.; Hirooka, Y.; Leung, W.K.; Conn, R.W.; Pospieszczyk, A.

    1989-08-01

    The graphite used for the limiter of the tokamak reactor produces carbon-containing molecular impurities as a result of the interactions with the edge plasma. The behavior of these molecular impurities has been studied using emission spectroscopy. The present study includes: finding molecular bands and atomic lines in the visible spectral range which can be used for the study of the molecular impurities, studying the breakup processes of the molecular impurities on their way from the source into the plasma, developing a spectroscopic diagnostic method for the absolute measurement of the molecular impurity flux resulting from graphite erosion. For these studies, carbon-containing molecules such as CH 4 , C 2 H 2 , C 2 H 4 , and CO 2 were injected into the tokamak-boundary,like plasma generated by PISCES-A. The spectrograms of these gases were taken. Many useful bands and lines were determined from the spectrograms. The breakup processes of these gases were studied by observing the spatial profiles of the emission of the molecules and their radicals for different plasma conditions. For the absolute measurement of the eroded molecular impurity flux, the photon efficiency of the lines and bands were found by measuring the absolute number of the emitted photons and injected gas molecules. The chemical sputtering yield of graphite by hydrogen plasma was spectroscopically measured using the previously obtained photon efficiencies. It showed good agreement with results obtained by weight loss measurements. 16 refs., 7 figs., 1 tab

  14. Mueller matrix spectroscopic ellipsometry study of chiral nanocrystalline cellulose films

    Science.gov (United States)

    Mendoza-Galván, Arturo; Muñoz-Pineda, Eloy; Ribeiro, Sidney J. L.; Santos, Moliria V.; Järrendahl, Kenneth; Arwin, Hans

    2018-02-01

    Chiral nanocrystalline cellulose (NCC) free-standing films were prepared through slow evaporation of aqueous suspensions of cellulose nanocrystals in a nematic chiral liquid crystal phase. Mueller matrix (MM) spectroscopic ellipsometry is used to study the polarization and depolarization properties of the chiral films. In the reflection mode, the MM is similar to the matrices reported for the cuticle of some beetles reflecting near circular left-handed polarized light in the visible range. The polarization properties of light transmitted at normal incidence for different polarization states of incident light are discussed. By using a differential decomposition of the MM, the structural circular birefringence and dichroism of a NCC chiral film are evaluated.

  15. 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.

  16. Spectroscopic Studies on Complex Formation of U(VI)-thiosalicylate

    Energy Technology Data Exchange (ETDEWEB)

    Cha, Wan Sik; Cho, Hye Ryun; Park, Kyoung Kyun; Jung, Euo Chang [Korea Atomic Energy Research Institute, Daejeon (Korea, Republic of)

    2011-05-15

    The dynamic interaction between radionuclides and organic ligands is largely dependent on the composition of functional groups in a ligand chemical structure. Therefore, the structural mimics of natural ligands possessing specific functional groups, such as hydroxy, phenol, carboxyl, thiol and amine groups, have been studied to understand their influence on the migration of radionuclides including actinide species under geological groundwater conditions. In previous studies, we demonstrated that the fraction of hydrolyzed U(VI) species occurring in weak acidic solutions (pH {approx}4.5) is significantly influenced by the presence of salicylate (Sal) ligand due to the simultaneous participation of both phenol and carboxyl groups in the formation of U(VI)-complexes. Thiosalicylic acid (TSalH{sub 2}) is a good model compound for studying the effects of both carboxyl and thiol (-SH) groups. The fraction of di-anionic ligand form (TSal{sup 2-}) is higher at near neutral pH due to the lower pKa ({approx} 8) of the thiol group than the case of salicylic acid (pKa, {approx}13 for salicylic -OH), despite the structural similarity. In addition, the redox capability of the thiol group is expected to influence the reducible radiouclides and the chemical structures of natural ligands by creating cross-linkage (-S-S-) upon oxidation. The goal of the present study is to investigate aqueous U(VI)-TSal complexation equilibrium via laser-based spectroscopic techniques including time resolved laser-induced fluorescence spectroscopy (TRLFS). In this preliminary work, we report the results of spectroscopic studies using conventional UVVis absorbance and fluorescence (FL) measurement methods. The photo-stability of U(VI)-TSal complex or ligand itself upon exposure to a series of laser pulses is estimated by monitoring the change in their absorption bands. Additionally, TSal FL-quenching effect by U(VI) ions is discussed in comparison with that of Sal FL-quenching

  17. Spectroscopic study of photo and thermal destruction of riboflavin

    Science.gov (United States)

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

    2014-08-01

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

  18. 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.

  19. A detailed spectroscopic study of an Italian fresco

    International Nuclear Information System (INIS)

    Barilaro, Donatella; Crupi, Vincenza; Majolino, Domenico; Barone, Germana; Ponterio, Rosina

    2005-01-01

    In the present work we characterized samples of plasters and pictorial layers taken from a fresco in the Acireale Cathedral. The fresco represents the Coronation of Saint Venera, patron saint of this Ionian town. By performing a detailed spectroscopic analysis of the plaster preparation layer by Fourier-transform infrared (FTIR) spectroscopy and x-ray diffraction (XRD), and of the painting layer by FTIR and confocal Raman microspectroscopy, scanning electron microscopy+energy dispersive x-ray spectroscopy, and XRD, we were able to identify the pigments and the binders present. In particular, Raman investigation was crucial to the characterization of the pigments thanks to the high resolution of the confocal apparatus used. It is worth stressing that the simultaneous use of complementary techniques was able to provide more complete information for the conservation of the artifact we studied

  20. Precision electron-gamma spectroscopic studies in 111Cd

    International Nuclear Information System (INIS)

    Sai Vignesh, T.; Chhetri, Premaditya; Vijay Sai, K.; Gowrishankar, R.; Venkataramaniah, K.; Deepa, S.; Rao, Dwarakarani; Kailas, S.

    2011-01-01

    The energy levels of 111 Cd has formerly been considered in terms of the states available to the 63rd neutron which is in the 3s 1/2 sub-shell. Kisslinger and Sorensen have used the pairing plus-quadrupole model to predict the energy levels. In the Coulomb excitation experiment only five levels have been excited. The decay of 111 Ag has been investigated only by few workers, Burmistov and Didorenko, Shevlev et al and Goswamy et al. The previous data on level energies, gamma energies and intensities differ considerably even for intense gamma transitions. There has been no detailed study of the internal conversion spectrum. There have been no multipolarity assignments for some of the transitions. An extensive experimental investigation of the gamma and conversion electron spectra has been undertaken to provide precision spectroscopic information on the low lying levels of 111 Cd from the beta decay of 111 Ag

  1. 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.

  2. Comparative study of crystallographic, spectroscopic, and laser properties of Tm3+ in NaT(WO4)2 (T=La, Gd, Y, and Lu) disordered single crystals

    Science.gov (United States)

    Cano-Torres, J. M.; Rico, M.; Han, X.; Serrano, M. D.; Cascales, C.; Zaldo, C.; Petrov, V.; Griebner, U.; Mateos, X.; Koopmann, P.; Kränkel, C.

    2011-11-01

    Tetragonal double tungstate single crystals with formula NaT(WO4)2 have been grown by the Czochralski (T = Gd, La, Y) or by the top-seeded solution growth (T = Lu) methods with Tm concentration between 8 × 1018 and 7.85 × 1020 cm-3. The spectroscopic properties of Tm3+ in these crystals are related with the peculiarities of their I4¯ crystalline structure. Sixty-five percent of La ions in NaLa(WO4)2 are in the 2d site, while in the other crystal hosts, the lanthanide occupies preferentially the 2b site (59% in T = Gd, 74% in T = Y, and 58% in T = Lu). As a consequence, the linewidths of spectral bands associated with the electronic transitions are significantly narrower in NaLa(WO4)2 than in the rest of the isostructural crystals considered. Polarized spectroscopic measurements at 5 K and at higher temperatures, along with energy level simulation of the 4f12 configuration using a single-electron Hamiltonian, including free-ion and crystal field interactions, allowed us to determine the irreducible representation and energy of Stark levels up to the 3P0 multiplet and thus to obtain realistic partition functions (Z) used for emission cross-section calculations. In particular, for the 3F4(u) → 3H6(l) laser transition at λ ≈ 2 μm, this provides: Zl/Zu = 1.436 (T = Gd), 1.464 (T = La), 1.448 (T = Y), and 1.471 (T = Lu). Radiative lifetimes calculated by the Judd-Ofelt and Füchtbauer-Ladenburg methods are in agreement and decrease in the following order T = Gd, La, Y, and Lu, however, nonradiative losses are stronger for T = Gd and La crystals; therefore, experimental lifetimes of 1D2, 1G4, 3H4, and 3F4 Tm3+ multiplets do not change too much with crystal host. For 4.68 at.% Tm:NaY(WO4)2 crystal continuous-wave laser operation is obtained with ≈42% of slope efficiency and a record (for this crystal class) tuning capability of λ = 1847-2069 nm. The broad bandwidths, ΔλFWHM > 20 nm, of the free-running laser emission are promising for ultrafast (fs) mode

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

    CSIR Research Space (South Africa)

    Andreev, GN

    2003-12-16

    Full Text Available of normal vibrations of the corresponding individual compounds. The latter facilitated the Raman spectroscopic elucidation of the reaction products formed on the chalcopyrite surface in real industrial flotation conditions with a sodium isopropyl xanthate...

  4. Vibrational Spectroscopic Studies of Tenofovir Using Density Functional Theory Method

    Directory of Open Access Journals (Sweden)

    G. R. Ramkumaar

    2013-01-01

    Full Text Available A systematic vibrational spectroscopic assignment and analysis of tenofovir has been carried out by using FTIR and FT-Raman spectral data. The vibrational analysis was aided by electronic structure calculations—hybrid density functional methods (B3LYP/6-311++G(d,p, B3LYP/6-31G(d,p, and B3PW91/6-31G(d,p. Molecular equilibrium geometries, electronic energies, IR intensities, and harmonic vibrational frequencies have been computed. The assignments proposed based on the experimental IR and Raman spectra have been reviewed and complete assignment of the observed spectra have been proposed. UV-visible spectrum of the compound was also recorded and the electronic properties such as HOMO and LUMO energies and were determined by time-dependent DFT (TD-DFT method. The geometrical, thermodynamical parameters, and absorption wavelengths were compared with the experimental data. The B3LYP/6-311++G(d,p-, B3LYP/6-31G(d,p-, and B3PW91/6-31G(d,p-based NMR calculation procedure was also done. It was used to assign the 13C and 1H NMR chemical shift of tenofovir.

  5. FTIR spectroscopic studies of bacterial cellular responses to environmental factors, plant-bacterial interactions and signalling

    OpenAIRE

    Kamnev, Alexander A.

    2008-01-01

    Modern spectroscopic techniques are highly useful in studying diverse processes in microbial cells related to or incited by environmental factors. Spectroscopic data for whole cells, supramolecular structures or isolated cellular constituents can reflect structural and/or compositional changes occurring in the course of cellular metabolic responses to the effects of pollutants, environmental conditions (stress factors); nutrients, signalling molecules (communication factors), etc. This inform...

  6. Utilization of Solar Dynamics Observatory space weather digital image data for comparative analysis with application to Baryon Oscillation Spectroscopic Survey

    Science.gov (United States)

    Shekoyan, V.; Dehipawala, S.; Liu, Ernest; Tulsee, Vivek; Armendariz, R.; Tremberger, G.; Holden, T.; Marchese, P.; Cheung, T.

    2012-10-01

    Digital solar image data is available to users with access to standard, mass-market software. Many scientific projects utilize the Flexible Image Transport System (FITS) format, which requires specialized software typically used in astrophysical research. Data in the FITS format includes photometric and spatial calibration information, which may not be useful to researchers working with self-calibrated, comparative approaches. This project examines the advantages of using mass-market software with readily downloadable image data from the Solar Dynamics Observatory for comparative analysis over with the use of specialized software capable of reading data in the FITS format. Comparative analyses of brightness statistics that describe the solar disk in the study of magnetic energy using algorithms included in mass-market software have been shown to give results similar to analyses using FITS data. The entanglement of magnetic energy associated with solar eruptions, as well as the development of such eruptions, has been characterized successfully using mass-market software. The proposed algorithm would help to establish a publicly accessible, computing network that could assist in exploratory studies of all FITS data. The advances in computer, cell phone and tablet technology could incorporate such an approach readily for the enhancement of high school and first-year college space weather education on a global scale. Application to ground based data such as that contained in the Baryon Oscillation Spectroscopic Survey is discussed.

  7. A spectroscopic study of uranium species formed in chloride melts

    International Nuclear Information System (INIS)

    Volkovich, Vladimir A.; Bhatt, Anand I.; May, Iain; Griffiths, Trevor R.; Thied, Robert C.

    2002-01-01

    The chlorination of uranium metal or uranium oxides in chloride melts offers an acceptable process for the head-end of pyrochemical reprocessing of spent nuclear fuels. The reactions of uranium metal and ceramic uranium dioxide with chlorine and with hydrogen chloride were studied in the alkali metal chloride melts, NaCl-KCl at 973K, NaCl-CsCl between 873 and 923K and LiCl-KCl at 873K. The uranium species formed therein were characterized from their electronic absorption spectra measured in situ. The kinetic parameters of the reactions depend on melt composition, temperature and chlorinating agent used. The reaction of uranium dioxide with oxygen in the presence of alkali metal chlorides results in the formation of alkali metal uranates. A spectroscopic study, between 723 and 973K, on their formation and their solutions was undertaken in LiCl, LiCl-KCl eutectic and NaCl-CsCl eutectic melts. The dissolution of uranium dioxide in LiCl-KCl eutectic at 923K containing added aluminium trichloride in the presence of oxygen has also been investigated. In this case, the reaction leads to the formation of uranyl chloride species. (author)

  8. 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

  9. Comparative Spectroscopic Investigation of Tm3+:Tellurite Glasses for 2-μm Lasing Applications

    Directory of Open Access Journals (Sweden)

    Huseyin Cankaya

    2018-02-01

    Full Text Available We performed a comparative spectroscopic analysis on three novel Tm3+:tellurite-based glasses with the following compositions Tm2O3:TeO2-ZnO (TeZnTm, Tm2O3:TeO2-Nb2O5 (TeNbTm, and Tm3+:TeO2-K2O-Nb2O5 (TeNbKTm, primarily for 2-μm laser applications. Tellurite glasses were prepared at different doping concentrations in order to investigate the effect of Tm3+ ion concentration as well as host composition on the stimulated emission cross sections and the luminescence quantum efficiencies. By performing Judd–Ofelt analysis, we determined the average radiative lifetimes of the 3H4 level to be 2.55 ± 0.07 ms, 2.76 ± 0.03 ms and 2.57 ± 0.20 ms for the TeZnTm, TeNbTm and TeNbKTm samples, respectively. We clearly observed the effect of the cross-relaxation, which becomes significant at higher Tm2O3 concentrations, leading to the quenching of 1460-nm emission and enhancement of 1860-nm emission. Furthermore, with increasing Tm2O3 concentrations, we observed a decrease in the fluorescence lifetimes as a result of the onset of non-radiative decay. For the 3H4 level, the highest obtained quantum efficiency was 32% for the samples with the lowest Tm2O3 ion concentration. For the 1860-nm emission band, the average emission cross section was determined to measure around 6.33 ± 0.34 × 10−21 cm2, revealing the potential of thulium-doped tellurite gain media for 2-μm laser applications in bulk and fiber configurations.

  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. Mg co-ordination with potential carcinogenic molecule acrylamide: Spectroscopic, computational and cytotoxicity studies

    Science.gov (United States)

    Singh, Ranjana; Mishra, Vijay K.; Singh, Hemant K.; Sharma, Gunjan; Koch, Biplob; Singh, Bachcha; Singh, Ranjan K.

    2018-03-01

    Acrylamide (acr) is a potential toxic molecule produced in thermally processed food stuff. Acr-Mg complex has been synthesized chemically and characterized by spectroscopic techniques. The binding sites of acr with Mg were identified by experimental and computational methods. Both experimental and theoretical results suggest that Mg coordinated with the oxygen atom of Cdbnd O group of acr. In-vitro cytotoxicity studies revealed significant decrease in the toxic level of acr-Mg complex as compared to pure acr. The decrease in toxicity on complexation with Mg may be a useful step for future research to reduce the toxicity of acr.

  12. Spectroscopic and electrochemical study of polynuclear clusters from ruthenium acetate

    International Nuclear Information System (INIS)

    Cipriano, C.

    1989-01-01

    The chemistry of the trinuclear clusters [Ru sub(3) O (CH sub(3) CO sub(2)) sub(4) L sub(3)] where L = imidazole, pyridine or pyrazine type of ligands, was investigated based on spectroscopic and electrochemical techniques. These complexes are of great interest from the point of view of their electronic and redox properties, providing multisite species for electron transfer processes. They were isolated in solid state, and characterized by means of elementary analyses and infrared spectra. The electrochemical behaviour in acetonitrile solution was typically reversible; the cyclic voltammograms exhibited a series of four or five mono electronic waves ascribed to the sucessive Ru sup(IV) Ru sup(III) Ru sup(III) / Ru sup(III) Ru sup(III) Ru sup(III)/ --- Ru sup(II) Ru sup(II) Ru sup(II) redox couples. The differences between the successive redox potentials were about 1 V, indicating strong metal-metal interaction in the trinuclear Ru sub(3) centre. The E values were strongly sensitive to the nature of the N-heterocyclic ligand, increasing with the pi-acceptor properties of the pyridine and pyrazine derivatives, but in a much less pronounced way in the case of the imidazole derivatives. Resonance Raman studies for the pyrazine cluster showed selective intensification of the vibrational modes of the Ru-pyrazine chromophore, and the trinuclear centre, using excitation wavelengths coinciding with the metal-to-pyrazine and metal-metal bands, respectively. (author)

  13. Spectroscopic study on a thermoelectron-enhanced microplasma jet

    International Nuclear Information System (INIS)

    Ito, Tsuyohito; Nishiyama, Hiroyuki; Terashima, Kazuo; Sugimoto, Kyozo; Yoshikawa, Hirohisa; Takahashi, Hideaki; Sakurai, Takeki

    2004-01-01

    An Ar thermoelectron-enhanced microplasma (TEMP) jet was characterized by spectroscopic study. The 1s 5 lowest metastable densities at the core of the plasma and very close to the substrate, about 4 mm apart from the torch, were obtained successfully using laser absorption spectroscopy (LAS) and laser induced evanescent-mode fluorescence spectroscopy (LIEF). For TEMP generated with 450 MHz, 5 W and 60 Torr, these densities were estimated to be about 3 x 10 12 cm -3 and about 10 10 cm -3 , by the LAS and LIEF methods, respectively. Moreover, gaseous temperature was also estimated as about 700 K by the LAS method. Depopulation of the 1s 5 metastable atoms might be caused primarily by gaseous diffusion between the torch and the substrate. Finally, we report a device with a TEMP generator at the top of a flexible fibre called the 'plasma fibre', which allows plasma processing in any location, as with laser processing using an optical fibre. This article was due to be published in issue 23 of 2003. To access this special issue, please follow this link: http://www.iop.org/EJ/toc/0022-3727/36/23

  14. Electrochemical and spectroscopic study on thiolation of polyaniline

    International Nuclear Information System (INIS)

    Blomquist, Maija; Bobacka, Johan; Ivaska, Ari; Levon, Kalle

    2013-01-01

    Highlights: ► We have thiolated and characterized polyaniline films in order to verify that the thiolation process has taken place. ► Such extensive characterization of thiolation of polyaniline has not previously been reported. ► Thiolation alters the electrochemical properties of polyaniline and the process should be understood. ► Through thiolation many reactive groups may covalently be bound to the polymer backbone. ► Possibility of covalent binding makes polyaniline films an attractive substrate for, e.g., biosensors. -- Abstract: Polyaniline (PANI) is a conducting polymer, easily synthesized and lucrative for many electrochemical applications like ion-selective sensors and biosensors. Thiolated molecules, including biological ones, can be bound by nucleophilic attachment to the polyaniline backbone. These covalently bound thiols add functionality to PANI, but also cause changes in the electrochemical properties of PANI. Polyaniline studied in this work was electropolymerized on glassy carbon electrodes. 2-Mercaptoethanol (MCE) and 6-(ferrocenyl)hexanethiol (FCHT) were used as the thiols to form functionalized films. The films were characterized by cyclic voltammetry (CV), ex situ FTIR and Raman spectroscopies, electrochemical impedance spectroscopy (EIS) and X-ray photoelectron spectroscopy (XPS). The goal of this work was to confirm the thiolation by spectroscopic methods and to study the impact of thiolation on the electrochemical properties of PANI. Our study showed that thiolated PANI has different electrochemical properties than PANI. Although the thiolation partially reduced the PANI backbone it still remained conductive after the thiolation. Detailed understanding of the thiolation process can be very useful for future applications of PANI

  15. The spectroscopic study of building composites containing natural sorbents.

    Science.gov (United States)

    Król, M; Mozgawa, W

    2011-08-15

    This work presents the results of FT-IR spectroscopic studies of heavy metal cations (Ag(+), Pb(2+), Zn(2+), Cd(2+) and Cr(3+)) immobilization from aqueous solutions on natural sorbents. The sorption has been conducted on sodium forms of zeolite (clinoptilolite) and clay minerals (mixtures containing mainly montmorillonite and kaolinite) which have been separated from natural Polish deposit. In the next part of the work both sorbents were used to obtain new building composites. It was proven those heavy metal cations' sorption causes changes in IR spectra of the zeolite and clay minerals. These alterations are dependent on the way the cations were sorbed. In the case of zeolite, variations of the bands corresponding to the characteristic ring vibrations have been observed. These rings occur in pseudomolecular complexes 4-4-1 (built of alumino- and silicooxygen tetrahedra) which constitute the secondary building units (SBU) and form spatial framework of the zeolite. The most significant changes have been determined in the region of pseudolattice vibrations (650-700 cm(-1)). In the instance of clay minerals, changes in the spectra occur at two ranges: 1200-800 cm(-1)--the range of the bands assigned to asymmetric Si-O(Si,Al) and bending Al-OH vibrations and 3800-3000 cm(-1)--the range of the bands originating from OH(-) groups stretching vibrations. Next results indicate possibilities of applying the used natural sorbents for the obtainment of new building materials having favourable composition and valuable properties. The zeolite was used for obtaining autoclaved materials with an addition of CaO, and the clay minerals for ceramic sintered materials with an addition of quartz and clinoptilolite were produced. FT-IR studies were also conducted on the obtained materials. Copyright © 2010 Elsevier B.V. All rights reserved.

  16. Spectroscopic, thermogravimetric and structural characterization analyses for comparing Municipal Solid Waste composts and vermicomposts stability and maturity.

    Science.gov (United States)

    Soobhany, Nuhaa; Gunasee, Sanjana; Rago, Yogeshwari Pooja; Joyram, Hashita; Raghoo, Pravesh; Mohee, Romeela; Garg, Vinod Kumar

    2017-07-01

    This is the first-ever study of its kind for an extensive assessment and comparison of maturity indexes between compost and vermicompost that have been derived from Municipal Solid Waste (MSW). The spectroscopic (Fourier transform infrared spectroscopy: FT-IR), thermogravimetric analysis (TG), differential scanning calorimetry (DSC) and structural characterization (scanning electron microscope: SEM) were recorded. FT-IR spectra showed an increase in conversion of polysaccharides species and aliphatic methylene groups in vermicompost compared to compost as depicted from the variation of the intensity of the peaks. TG curves of final vermicompost showed a much lower mass loss when compared to compost, indicating higher stability in feedstock. SEM micrographs of the vermicompost reflected strong fragmentation of material than composts which revealed the extent of intra-structural degradation of MSW. These findings elucidate on a clear comparison between composts and vermicomposts in terms of maturity indexes for soil enhancement and in agriculture as organic fertilizer. Copyright © 2017 Elsevier Ltd. All rights reserved.

  17. A Spectroscopic and Photometric Study of Gravitational Microlensing Events

    Science.gov (United States)

    Kane, Stephen R.

    2000-08-01

    Gravitational microlensing has generated a great deal of scientific interest over recent years. This has been largely due to the realization of its wide-reaching applications, such as the search for dark matter, the detection of planets, and the study of Galactic structure. A significant observational advance has been that most microlensing events can be identified in real-time while the source is still being lensed. More than 400 microlensing events have now been detected towards the Galactic bulge and Magellanic Clouds by the microlensing survey teams EROS, MACHO, OGLE, DUO, and MOA. The real-time detection of these events allows detailed follow-up observations with much denser sampling, both photometrically and spectroscopically. The research undertaken in this project on photometric studies of gravitational microlensing events has been performed as a member of the PLANET (Probing Lensing Anomalies NETwork) collaboration. This is a worldwide collaboration formed in the early part of 1995 to study microlensing anomalies - departures from an achromatic point source, point lens light curve - through rapidly-sampled, multi-band, photometry. PLANET has demonstrated that it can achieve 1% photometry under ideal circumstances, making PLANET observations sensitive to detection of Earth-mass planets which require characterization of 1%--2% deviations from a standard microlensing light curve. The photometric work in this project involved over 5 months using the 1.0 m telescope at Canopus Observatory in Australia, and 3 separate observing runs using the 0.9 m telescope at the Cerro Tololo Inter-American Observatory (CTIO) in Chile. Methods were developed to reduce the vast amount of photometric data using the image analysis software MIDAS and the photometry package DoPHOT. Modelling routines were then written to analyse a selection of the resulting light curves in order to detect any deviation from an achromatic point source - point lens light curve. The photometric

  18. 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

  19. Selective oxidation of i-butene and i-butene to methacrolein and methacrylic acid over Keggin-type polyoxometalate and MoVTeNbOx catalysts. A comparative catalytic and in situ-spectroscopic study

    Energy Technology Data Exchange (ETDEWEB)

    Bentrup, U.; Brueckner, A.; Kant, M.; Kolf, S.; Dingerdissen, U. [Institut fuer Angewandte Chemie Berlin-Adlershof e.V. (Germany); Jansen, S.; Maschmeyer, D.; Sieger, H.; Zanthoff, H.W. [Degussa AG, Marl (Germany)

    2005-07-01

    An alternative to overcome the drawbacks connected with POM catalysts may be the development of suitable mixed metal oxide catalysts. MoVTeNbO{sub x} materials could be promising candidates since they revaled remarkable performance in the selective oxidation of propane to acrylic acid. However, up to now their behaviour in the selective oxidation of i-butane has rarely been studied. The investigations presented in this paper are focused on the interaction of feed components (i-butane / i-butene, O{sub 2}, H{sub 2}O) with Keggin-type polyoxometalate and MoVTeNbO{sub x} catalysts. FTIR spectroscopy was used to identify adsorbed intermediates and products while the novel simultaneous operando-EPR/UV-vis/Raman/GC technique revealed to be an excellent tool to follow the behaviour of V and Mo sites. In relation to the results of catalytic tests, structure-reactivity relationships are derived. (orig.)

  20. Spectroscopic studies of uranium species for environmental decontamination applications

    Science.gov (United States)

    Eng, Charlotte

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

  1. 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...... 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....

  2. Ion-beam spectroscopic studies of the 69As nucleus

    International Nuclear Information System (INIS)

    Badica, T.; Cojocaru, V.; Olariu, A.; Petre, M.; Popescu, I. V.; Gheboianu, A.

    2009-01-01

    Excited state of the neutron deficient 69 As nucleus were investigated in the 58 Ni( 14 N,2pn) reaction by ion-beam γ spectroscopic methods (excitation functions, γγ-coincidences, angular distributions and linear polarization gated with neutrons). A new more complete level scheme of 69 As has been proposed with spin-parity values. The structure of the nucleus is discussed in the framework of the interaction boson-fermion model (IBFM). (authors)

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

    Science.gov (United States)

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

    2016-02-05

    Study of copper complex of creatinine and urea is very important in life science and medicine. In this paper, spectroscopic and structural study of a newly synthesized heteroligand complex of copper with creatinine and urea has been discussed. Structural studies have been carried out using DFT calculations and spectroscopic analyses were carried out by FT-IR, Raman, UV-vis absorption and fluorescence techniques. The copper complex of creatinine and the heteroligand complex were found to have much increased water solubility as compared to pure creatinine. The analysis of FT-IR and Raman spectra helps to understand the coordination properties of the two ligands and to determine the probable structure of the heteroligand complex. The LIBS spectra of the heteroligand complex reveal that the complex is free from other metal impurities. UV-visible absorption spectra and the fluorescence emission spectra of the aqueous solution of Cu-Crn-urea heteroligand complex at different solute concentrations have been analyzed and the complex is found to be rigid and stable in its monomeric form at very low concentrations. Copyright © 2015 Elsevier B.V. All rights reserved.

  4. Infrared spectroscopic and voltammetric study of adsorbed CO on stepped surfaces of copper monocrystalline electrodes

    International Nuclear Information System (INIS)

    Koga, O.; Teruya, S.; Matsuda, K.; Minami, M.; Hoshi, N.; Hori, Y.

    2005-01-01

    Voltammetric and infrared (IR) spectroscopic measurements were carried out to study adsorbed CO on two series of copper single crystal electrodes n(111)-(111) and n(111)-(100) in 0.1M KH 2 PO 4 +0.1M K 2 HPO 4 at 0 o C. Reversible voltammetric waves were observed below -0.55V versus SHE for adsorption of CO which displaces preadsorbed phosphate anions. The electric charge of the redox waves is proportional to the step atom density for both single crystal series. This fact indicates that phosphate anions are specifically adsorbed on the step sites below -0.55V versus SHE. Voltammetric measurements indicated that (111) terrace of Cu is covered with adsorbed CO below -0.5V versus SHE. Nevertheless, no IR absorption band of adsorbed CO is detected from (111) terrace. Presence of adsorbed CO on (111) terrace is presumed which is not visible by the potential difference spectroscopy used in the present work. IR spectroscopic measurements showed that CO is reversibly adsorbed with an on-top manner on copper single crystal electrodes of n(111)-(111) and n(111)-(100) with approximately same wavenumber of C?O stretching vibration of 2070cm -1 . The IR band intensity is proportional to the step atom density. Thus CO is adsorbed on (111) or (100) steps on the single crystal surfaces. An analysis of the IR band intensity suggested that one CO molecule is adsorbed on every two or more Cu step atom of the monocrystalline surface. The spectroscopic data were compared with those reported for uhv system. The C-O stretching wavenumber of adsorbed CO in the electrode-electrolyte system is 30-40cm -1 lower than those in uhv system

  5. Spectroscopic studies on the interaction between ZnSe nanoparticles with bovine serum albumin

    International Nuclear Information System (INIS)

    Chen, Zhi; Wu, Dudu

    2012-01-01

    The interaction between ZnSe nanoparticles (NPs) and bovine serum albumin (BSA) was studied by UV–vis, fluorescence spectroscopic techniques. The results showed that the fluorescence of BSA was strongly quenched by ZnSe NPs and the quenching mechanism was discussed to be a static quenching procedure, which was proved by quenching constant (K q ). The recorded UV–vis data and the fluorescence data quenching by the ZnSe NPs showed that the interaction between them leads to the formation of ZnSe–BSA complex. Based on the synchronous fluorescence spectra, it was established that the conformational change of BSA was induced by the interaction of ZnSe with the tyrosine micro-region of the BSA molecules. Furthermore, the temperature effects on the structural and spectroscopic properties of individual ZnSe NPs and protein and their bioconjugates (ZnSe–BSA) were also researched. It was found that, compared to the monotonic decrease of the individual ZnSe NPs fluorescence intensity, the temperature dependence of the ZnSe–BSA emission had a much more complex behavior, which was highly sensitive to the conformational changes of the protein. - Highlights: ►Interaction between bovine serum albumin (BSA) and ZnSe nanoparticles was studied. ► UV–vis data and fluorescence data demonstrated the formation of ZnSe–BSA complex. ► Temperature dependence of ZnSe–BSA emission was sensitive to the conformational changes of protein.

  6. 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.

  7. Comparative Studies for What?

    Directory of Open Access Journals (Sweden)

    Pedro Guedes de Carvalho

    2017-12-01

    Full Text Available ISCPES stands for International Society for Comparative Physical Education and Sports and it is going to celebrate its 40th anniversary in 2018. Since the beginning (Israel 1978 the main goals of the Society were established under a worldwide mind set considering five continents and no discrimination of any kind. The founders wanted to compare Physical Education and Sports across the world, searching for the best practices deserving consideration and applied on the purpose of improving citizen quality of life. The mission still stands for “Compare to learn and improve”. As all the organizations lasting for 39 years, ISCPES experienced several vicissitudes, usually correlated with world economic cycles, social and sports changes, which are in ISS journal articles - International Sport Studies. ISS journal is Scopus indexed, aiming to improve its quality (under evaluation to reach more qualified students, experts, professionals and researchers; doing so it will raise its indexation, which we know it is nowadays a more difficult task. First, because there are more journals trying to compete on this academic fierce competitive market; secondly, because the basic requirements are getting more and more hard to gather in the publishing environment around Physical Education and Sports issues. However, we can promise this will be one of our main strategic goals. Another goal I would like to address on this Editorial is the language issue. We have this second strategic goal, which is to reach most of languages spoken in different continents; besides the English language, we will reach Chinese, Spanish and Portuguese speaking countries. For that reason, we already defined that all the abstracts in English will be translated into Chinese, Spanish and Portuguese words so people can find them on any search browser. That will expand the demand for our journal and articles, increasing the number of potential readers. Of course this opportunity, given by

  8. Operations dashboard: comparative study

    Science.gov (United States)

    Ramly, Noor Nashriq; Ismail, Ahmad Zuhairi; Aziz, Mohd Haris; Ahmad, Nurul Haszeli

    2011-10-01

    In this present days and age, there are increasing needs for companies to monitor application and infrastructure health. Apart from having proactive measures to secure their application and infrastructure, many see monitoring dashboards as crucial investment in disaster preparedness. As companies struggle to find the best solution to cater for their needs and interest for monitoring their application and infrastructure's health, this paper summarizes the studies made on several known off-the-shelf operations dashboard and in-house developed dashboard. A few criteria of good dashboard are collected from previous studies carried out by several researchers and rank them according to importance and business needs. The finalized criteria that will be discussed in later sections are data visualization, performance indicator, dashboard personalization, audit capability and alert/ notification. Comparative studies between several popular dashboards were then carried out to determine whether they met these criteria that we derived from the first exercise. The findings hopefully can be used to educate and provide an overview of selecting the best IT application and infrastructure operations dashboard that suit business needs, thus become the main contribution of this paper.

  9. 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.

  10. Magnetic resonance spectroscopic imaging of benign prostatic tissue: findings at 3.0 T compared to 1.5 T—initial experience☆

    Science.gov (United States)

    Chitkara, Munish; Westphalen, Antonio; Kurhanewicz, John; Qayyum, Aliya; Poder, Liina; Reed, Galen; Coakley, Fergus V.

    2013-01-01

    In a retrospective study of 71 voxels of benign peripheral zone tissue from 3 men who underwent endorectal magnetic resonance (MR) spectroscopic imaging of the prostate at both 1.5 and 3 T, 21 voxels that appeared more malignant at 3 T to either of two readers demonstrated significantly higher levels of choline and polyamines at 3 T compared to 1.5 T using a Wilcoxon ranked-sum test; awareness of this selective amplification of these metabolic signals at high field strength may help avoid overdiagnosis of prostate cancer. PMID:21724122

  11. Comparative waste forms study

    International Nuclear Information System (INIS)

    Wald, J.W.; Lokken, R.O.; Shade, J.W.; Rusin, J.M.

    1980-12-01

    A number of alternative process and waste form options exist for the immobilization of nuclear wastes. Although data exists on the characterization of these alternative waste forms, a straightforward comparison of product properties is difficult, due to the lack of standardized testing procedures. The characterization study described in this report involved the application of the same volatility, mechanical strength and leach tests to ten alternative waste forms, to assess product durability. Bulk property, phase analysis and microstructural examination of the simulated products, whose waste loading varied from 5% to 100% was also conducted. The specific waste forms investigated were as follows: Cold Pressed and Sintered PW-9 Calcine; Hot Pressed PW-9 Calcine; Hot Isostatic Pressed PW-9 Calcine; Cold Pressed and Sintered SPC-5B Supercalcine; Hot Isostatic pressed SPC-5B Supercalcine; Sintered PW-9 and 50% Glass Frit; Glass 76-68; Celsian Glass Ceramic; Type II Portland Cement and 10% PW-9 Calcine; and Type II Portland Cement and 10% SPC-5B Supercalcine. Bulk property data were used to calculate and compare the relative quantities of waste form volume produced at a spent fuel processing rate of 5 metric ton uranium/day. This quantity ranged from 3173 L/day (5280 Kg/day) for 10% SPC-5B supercalcine in cement to 83 L/day (294 Kg/day) for 100% calcine. Mechanical strength, volatility, and leach resistance tests provide data related to waste form durability. Glass, glass-ceramic and supercalcine ranked high in waste form durability where as the 100% PW-9 calcine ranked low. All other materials ranked between these two groupings

  12. Spectroscopic ellipsometry study of FePt nanoparticle films

    Energy Technology Data Exchange (ETDEWEB)

    Lee, S.J.; Lo, C.C.H. [Ames Laboratory, Iowa State University, Ames, IA 50011 (United States); Yu, A.C.C. [Sony Corporation, Sendai Technology Center, 3-4-1 Sakuragi, Miyagi 985-0842 (Japan); Fan, M. [School of Materials Science and Technology, Georgia Institute of Technology, Atlanta, Georgia 30332 (United States)

    2006-12-15

    The optical properties of a FePt nanoparticle film were investigated using spectroscopic ellipsometry. The FePt nanoparticle film of thickness about 15 nm was prepared by deposition of FePt nanoparticles directly on a Si substrate. The nanoparticle film was annealed at 600 C in vacuum for two hours before the measurements. The optical properties of the FePt nanoparticle film showed distinctively different spectra from those obtained from the bulk and thin film FePt samples, in particular in the low photon energy range (below 3.5 eV) where the nanoparticle film exhibited a relatively flat refractive index and a substantially lower extinction coefficient than the bulk and epitaxial thin film samples. (copyright 2006 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

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

    International Nuclear Information System (INIS)

    El Aamrani, S.; Gimenez, J.; Rovira, M.; Seco, F.; Grive, M.; Bruno, J.; Duro, L.; Pablo, J. de

    2007-01-01

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

  14. Study of single-nucleon spectroscopic characteristics in light nuclei

    International Nuclear Information System (INIS)

    Zhusupova, K.A.

    1998-01-01

    Single-nucleon characteristics of 1 p-shell nuclei are investigated in the thesis. These characteristics are necessary for describing nuclear processes leaded to separation of target nuclei or to addition of one nucleon to it. Multi-particle shell model and three-body cluster model (for 6 L i and 9 Be) are used. It is shown that shell model explains well spectroscopic S-factors for stripping and pick-up reactions of nucleon. Three body α2 N-model reproduces well S-factors and momentum distribution extracted from (e, e p) reactions for separation of proton from ground state of 6 L i nucleus accompanied by appearance of ground and high exited states of 5 He nucleolus. The classification and explanation for small value nucleon partial widths for high lying states for odd nuclei 1 p-shell with isospin T=3/2 are given. (author)

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

    Science.gov (United States)

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

    2012-01-01

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

  16. Facility at CIRUS reactor for thermal neutron induced prompt γ-ray spectroscopic studies

    International Nuclear Information System (INIS)

    Biswas, D.C.; Danu, L.S.; Mukhopadhyay, S.; Kinage, L.A.; Prashanth, P.N.; Goswami, A.; Sahu, A.K.; Shaikh, A.M.; Chatterjee, A.; Choudhury, R.K.; Kailas, S.

    2013-01-01

    A facility for prompt γ-ray spectroscopic studies using thermal neutrons from a radial beam line of Canada India Research Utility Services (CIRUS) reactor, Bhabha Atomic Research Centre (BARC), has been developed. To carry out on-line spectroscopy experiments, two clover germanium detectors were used for the measurement of prompt γ rays. For the first time, the prompt γ–γ coincidence technique has been used to study the thermal neutron induced fission fragment spectroscopy (FFS) in 235 U(n th , f). Using this facility, experiments have also been carried out for on-line γ-ray spectroscopic studies in 113 Cd(n th , γ) reaction

  17. The hippocampus in patients treated with electroconvulsive therapy: a proton magnetic resonance spectroscopic imaging study.

    Science.gov (United States)

    Ende, G; Braus, D F; Walter, S; Weber-Fahr, W; Henn, F A

    2000-10-01

    We monitored the effect of electroconvulsive therapy (ECT) on the nuclear magnetic resonance-detectable metabolites N-acetylaspartate, creatine and phosphocreatine, and choline-containing compounds in the hippocampus by means of hydrogen 1 magnetic resonance spectroscopic imaging. We hypothesized that if ECT-induced memory deterioration was associated with neuronal loss in the hippocampus, the N-acetylaspartate signal would decrease after ECT and any increased membrane turnover would result in an increase in the signal from choline-containing compounds. Seventeen patients received complete courses of ECT, during which repeated proton magnetic resonance spectroscopic imaging studies of the hippocampal region were performed. Individual changes during the course of ECT were compared with values obtained in 24 healthy control subjects and 6 patients remitted from major depression without ECT. No changes in the hippocampal N-acetylaspartate signals were detected after ECT. A significant mean increase of 16% of the signal from choline-containing compounds after 5 or more ECT treatments was observed. Despite the mostly unilateral ECT application (14 of 17 patients), the increase in the choline-containing compound signal was observed bilaterally. Lactate or elevated lipid signals were not detected. All patients showed clinical amelioration of depression after ECT. Electroconvulsive therapy is not likely to induce hippocampal atrophy or cell death, which would be reflected by a decrease in the N-acetylaspartate signal. Compared with an age-matched control group, the choline-containing compounds signal in patients with a major depressive episode was significantly lower than normal, before ECT and normalized during ECT.

  18. Spectroscopic Study of Electrical Glow Discharges in Gases

    Science.gov (United States)

    Reyes, P. G.; Evangelista, M.; Trujillo, C.; Castillo, F.; Rangel, J.

    2006-12-01

    The variation of the power of the light emitted in a Glow Discharge in Gases of low pressure (GDGLP) excited by a DC source was studied. A lack of dependency of the kind of gas used and the pressure it is located at was obtained. This is comparable to the potential drop which takes place in the discharge by inelastic collisions such as ionization, recombination, excitation, relaxation, etc.

  19. Electrochemical and spectroscopic studies of uranium(IV), -(V), and -(VI) in carbonate-bicarbonate buffers

    International Nuclear Information System (INIS)

    Wester, D.W.; Sullivan, J.C.

    1980-01-01

    Recently a need for more detailed knowledge of the chemistry of actinide ions in basic media has arisen in connection with deducing their chemistry in the environment. In this work the results of polarographic, cyclic voltammetric, and spectroscopic studies of U(IV), -(V), and -(VI) in carbonate and bicarbonate media are reported. Polarographic studies were in excellent agreement with those reported previously. Cyclic voltammetric scans confirmed the irreversible reduction to U(V) in both solutions, but disproportionation of the U(V) was observed only in the bicarbonate solutions. The oxidation of U(V) in carbonate was followed spectroscopically for the first time. Reduction in bicarbonate produced U(IV), the spectrum of which is now reported and the oxidation of which was also followed spectroscopically for the first time

  20. Dielectric and impedance spectroscopic studies of neodymium gallate

    Energy Technology Data Exchange (ETDEWEB)

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

    2016-05-01

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

  1. Mobile OS Comparative Study

    OpenAIRE

    Joseph, Jyothy; K, Shinto Kurian

    2013-01-01

    In the fast growing mobile revolutionary era, many operating systems are playing vital role in present market. This study is intending to identify the apt and secure mobile based on mobile operating systems capability and user requirements.

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

    International Nuclear Information System (INIS)

    Pessanha, S.; Manso, M.; Carvalho, M.L.

    2012-01-01

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

  3. Elastic properties and spectroscopic studies of Na 2 O–ZnO–B 2 O 3 ...

    Indian Academy of Sciences (India)

    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.

  4. Comparative Packaging Study

    Science.gov (United States)

    Perchonok, Michele H.; Oziomek, Thomas V.

    2009-01-01

    Future long duration manned space flights beyond low earth orbit will require the food system to remain safe, acceptable and nutritious. Development of high barrier food packaging will enable this requirement by preventing the ingress and egress of gases and moisture. New high barrier food packaging materials have been identified through a trade study. Practical application of this packaging material within a shelf life test will allow for better determination of whether this material will allow the food system to meet given requirements after the package has undergone processing. The reason to conduct shelf life testing, using a variety of packaging materials, stems from the need to preserve food used for mission durations of several years. Chemical reactions that take place during longer durations may decrease food quality to a point where crew physical or psychological well-being is compromised. This can result in a reduction or loss of mission success. The rate of chemical reactions, including oxidative rancidity and staling, can be controlled by limiting the reactants, reducing the amount of energy available to drive the reaction, and minimizing the amount of water available. Water not only acts as a media for microbial growth, but also as a reactant and means by which two reactants may come into contact with each other. The objective of this study is to evaluate three packaging materials for potential use in long duration space exploration missions.

  5. A comparative analysis of five chrome green pigments based on different spectroscopic techniques

    International Nuclear Information System (INIS)

    Desnica, V.; Furic, K.; Hochleitner, B.; Mantler, M.

    2003-01-01

    A detailed study of five chrome-based green pigments belonging to a large pigment collection at the Academy of Fine Arts in Vienna, Austria has been performed. The samples were analyzed and compared using the two X-ray methods--X-ray fluorescence and X-ray diffraction, and the two optical methods--Raman spectroscopy and infrared spectroscopy. The composition differences between the similarly denoted samples of the collection were determined and the significant sensitivity differences of the investigated methods to specific compounds have been established. This relative discrepancy of the obtained results depending on the technique used proved once again the need of a combined use of the investigated methods

  6. Spectroscopic imaging studies of nanoscale polarity and mass transport phenomena in self-assembled organic nanotubes.

    Science.gov (United States)

    Xu, Hao; Nagasaka, Shinobu; Kameta, Naohiro; Masuda, Mitsutoshi; Ito, Takashi; Higgins, Daniel A

    2017-08-02

    Synthetic organic nanotubes self-assembled from bolaamphiphile surfactants are now being explored for use as drug delivery vehicles. In this work, several factors important to their implementation in drug delivery are explored. All experiments are performed with the nanotubes immersed in ethanol. First, Nile Red (NR) and a hydroxylated Nile Red derivative (NR-OH) are loaded into the nanotubes and spectroscopic fluorescence imaging methods are used to determine the apparent dielectric constant of their local environment. Both are found in relatively nonpolar environments, with the NR-OH molecules preferring regions of relatively higher dielectric constant compared to NR. Unique two-color imaging fluorescence correlation spectroscopy (imaging FCS) measurements are then used along with the spectroscopic imaging results to deduce the dielectric properties of the environments sensed by mobile and immobile populations of probe molecules. The results reveal that mobile NR molecules pass through less polar regions, likely within the nanotube walls, while immobile NR molecules are found in more polar regions, possibly near the nanotube surfaces. In contrast, mobile and immobile NR-OH molecules are found to locate in environments of similar polarity. The imaging FCS results also provide quantitative data on the apparent diffusion coefficient for each dye. The mean diffusion coefficient for the NR dye was approximately two-fold larger than that of NR-OH. Slower diffusion by the latter could result from its additional hydrogen bonding interactions with polar triglycine, amine, and glucose moieties near the nanotube surfaces. The knowledge gained in these studies will allow for the development of nanotubes that are better engineered for applications in the controlled transport and release of uncharged, dipolar drug molecules.

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

    Science.gov (United States)

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

    2018-05-01

    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.

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

    Science.gov (United States)

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

    2014-04-24

    In this work, we reported a combined experimental and theoretical study on molecular structure, vibrational spectra and NBO analysis of Isoleucine (2-Amino-3-methylpentanoic acid). The optimized molecular structure, vibrational frequencies, corresponding vibrational assignments, thermodynamics properties, NBO analyses, NMR chemical shifts and ultraviolet-visible spectral interpretation of Isoleucine have been studied by performing MP2 and DFT/cc-pVDZ level of theory. The FTIR, FT-Raman spectra were recorded in the region 4000-400 cm(-1) and 3500-50 cm(-1) respectively. The UV-visible absorption spectra of the compound were recorded in the range of 200-800 nm. Computational calculations at MP2 and B3LYP level with basis set of cc-pVDZ is employed in complete assignments of Isoleucine molecule on the basis of the potential energy distribution (PED) of the vibrational modes, calculated using VEDA-4 program. The calculated wavenumbers are compared with the experimental values. The difference between the observed and calculated wavenumber values of most of the fundamentals is very small. (13)C and (1)H nuclear magnetic resonance chemical shifts of the molecule were calculated using the gauge independent atomic orbital (GIAO) method and compared with experimental results. The formation of hydrogen bond was investigated in terms of the charge density by the NBO calculations. Based on the UV spectra and TD-DFT calculations, the electronic structure and the assignments of the absorption bands were carried out. Besides, molecular electrostatic potential (MEP) were investigated using theoretical calculations. Copyright © 2014 Elsevier B.V. All rights reserved.

  9. 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.

  10. 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)

  11. Structural and spectroscopic studies on Er{sup 3+} doped boro-tellurite glasses

    Energy Technology Data Exchange (ETDEWEB)

    Selvaraju, K. [Department of Physics, Gandhigram Rural University, Gandhigram - 624 302 (India); Marimuthu, K., E-mail: mari_ram2000@yahoo.com [Department of Physics, Gandhigram Rural University, Gandhigram - 624 302 (India)

    2012-04-01

    Er{sup 3+} doped boro-tellurite glasses with the chemical composition (69-x)B{sub 2}O{sub 3}-xTeO{sub 2}-15MgO-15K{sub 2}O-1Er{sub 2}O{sub 3} (where x=0, 10, 20, 30 and 40 wt%) have been prepared and their structural and spectroscopic behavior were studied and reported. The varying tellurium dioxide content in the host matrix that results, changes in structural and spectroscopic behavior around Er{sup 3+} ions are explored through XRD, FTIR, UV-VIS-NIR and luminescence measurements. The XRD pattern confirms the amorphous nature of the prepared glasses and the FTIR spectra explore the fundamental groups and the local structural units in the prepared boro-tellurite glasses. The bonding parameters ({beta}{sup Macron} and {delta}) have been calculated from the observed band positions of the absorption spectra to claim the ionic/covalent nature of the prepared glasses. The Judd-Ofelt (JO) intensity parameters {Omega}{sub {lambda}} ({lambda}=2, 4 and 6) were determined through experimental and calculated oscillator strengths obtained from the absorption spectra and their results are studied and compared with reported literature. The variation in the JO parameters {Omega}{sub {lambda}} ({lambda}=2, 4 and 6) with the change in chemical composition have been discussed in detail. The JO parameters have also been used to derive the important radiative properties like transition probability (A), branching ratio ({beta}{sub R}) and peak stimulated emission cross-section ({sigma}{sub P}{sup E}) for the excited state transitions {sup 2}H{sub 9/2}{yields}{sup 4}I{sub 15/2} and {sup 2}H{sub 11/2} and {sup 4}S3{sub /2}{yields}{sup 4}I{sub 15/2} of the Er{sup 3+} ions and the results were studied and reported. Using Davis and Mott theory, optical band gap energy (E{sub opt}) values for the direct and indirect allowed transitions have been calculated and discussed along with the Urbach energy values for the prepared Er{sup 3+} doped boro-tellurite glasses in the present study. The

  12. Structural and spectroscopic studies on Er3+ doped boro-tellurite glasses

    Science.gov (United States)

    Selvaraju, K.; Marimuthu, K.

    2012-04-01

    Er3+ doped boro-tellurite glasses with the chemical composition (69-x)B2O3-xTeO2-15MgO-15K2O-1Er2O3 (where x=0, 10, 20, 30 and 40 wt%) have been prepared and their structural and spectroscopic behavior were studied and reported. The varying tellurium dioxide content in the host matrix that results, changes in structural and spectroscopic behavior around Er3+ ions are explored through XRD, FTIR, UV-VIS-NIR and luminescence measurements. The XRD pattern confirms the amorphous nature of the prepared glasses and the FTIR spectra explore the fundamental groups and the local structural units in the prepared boro-tellurite glasses. The bonding parameters (βbar and δ) have been calculated from the observed band positions of the absorption spectra to claim the ionic/covalent nature of the prepared glasses. The Judd-Ofelt (JO) intensity parameters Ωλ (λ=2, 4 and 6) were determined through experimental and calculated oscillator strengths obtained from the absorption spectra and their results are studied and compared with reported literature. The variation in the JO parameters Ωλ (λ=2, 4 and 6) with the change in chemical composition have been discussed in detail. The JO parameters have also been used to derive the important radiative properties like transition probability (A), branching ratio (βR) and peak stimulated emission cross-section (σPE) for the excited state transitions 2H9/2→4I15/2 and 2H11/2 and 4S3/2→4I15/2 of the Er3+ ions and the results were studied and reported. Using Davis and Mott theory, optical band gap energy (Eopt) values for the direct and indirect allowed transitions have been calculated and discussed along with the Urbach energy values for the prepared Er3+ doped boro-tellurite glasses in the present study. The optical properties of the prepared glasses with the change in tellurium dioxide have been studied and compared with similar results.

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

    International Nuclear Information System (INIS)

    Singh, Hukum

    2011-01-01

    Polymethylmethacrylate—graft—polybisphenol—A-carbonate (PMMA-G-PC) with 50% grafting is synthesized. The graft co-polymerization of methylmethacrylate (0.036 mol · lit −1 ) onto polybisphenol—A-carbonate (0.5 g) in the presence of a redox couple formed from potassium persulphate (40 mol · lit −1 ) and thio-urea (30 mmol · lit −1 ) in aqueous nitric acid (0.18 M, 100 ml) in air at (45±2) °C for 3.0 h. Condensation of (PMMA-G-PC) with N- [p-(carboxyl phenyl amino acetic acid)] hydrazide (PCPH) affords polybisphenol-A-carbonate-graft-polymethylmethacrylate hydrazide (PCGH). The photoacoustic (PA) spectra of (PCGH) are recorded in a wavelength range from 200 nm to 800 nm at a modulation frequency of 22 Hz, and compared with those of pure polybisphenol-A-carbonate (PC), (PMMA-G-PC) and (PCPH). In the present work, a non-destructive and non-contact analytical method, namely the photoacoustic technique, is successfully implemented for optical and thermal characterization of selected polymeric materials. The indigenous PA spectrometer used in the present study consists of a 300-W xenon arc lamp, a lock-in amplifier, a chopper, a (1/8)-m monochromator controlled by computer and a home-made PA cell. (condensed matter: electronic structure, electrical, magnetic, and optical properties)

  14. 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.

  15. NMR spectroscopic studies of membrane-bound biological systems

    International Nuclear Information System (INIS)

    Hohlweg, W.

    2013-01-01

    In the course of this thesis, biological NMR spectroscopy was employed in studying membrane-bound peptides and proteins, for which structural information is still comparatively hard to obtain. Initial work focused on various model peptides bound to membrane-mimicking micelles, studying the protonation state of arginine in a membrane environment. Strong evidence for a cation-π complex was found in TM7, a peptide which forms the seventh transmembrane helix of subunit a of the vacuolar-type H+-ATPase (V-ATPase). V-ATPase is a physiologically highly relevant proton pump, which is present in intracellular membranes of all eukaryotic organisms, as well as the plasma membrane of several specialized cells. Loss of functional V-ATPase is associated with human diseases such as osteopetrosis, distal renal tubular acidosis or the spreading of cancer. V-ATPase is considered a potential drug target in the treatment of osteoporosis and cancer, or in the development of novel contraceptives. Results from NMR solution structure determination, NMR titration experiments, paramagnetic relaxation enhancement experiments and tryptophan fluorescence spectroscopy confirm the existence of a buried cation-? complex formed between arginine residue R735, which is essential for proton transport, and neighbouring tryptophan and tyrosine residues. In vivo experiments in the yeast Saccharomyces cerevisiae using selective growth tests and fluorescence microscopy showed that formation of the cation-π complex is essential for V-ATPase function. Deletion of both aromatic residues, as well as only the one tryptophan residue leads to growth defects and inability to maintain vacuolar pH homeostasis. These findings shine new light on the still elusive mechanism of proton transport in V-ATPase, and show that arginine R735 may be directly involved in proton transfer across the membrane. (author) [de

  16. Comparative FT-Raman, FT-IR and colour shifts spectroscopic evaluation of gamma irradiated experimental models of oil paintings

    International Nuclear Information System (INIS)

    Manca, M.M.; Virgolici, M.; Cutrubinis, M.; Moise, I.V.; Ponta, C.C.; Negut, C.D.; Stanculescu, I.R.; Bucharest University

    2011-01-01

    Complete text of publication follows. The present study follows the changes of gamma irradiated historic pigments and experimental models of oil paintings with non-destructive and non-contact spectroscopic analytical techniques which are the only ones accepted by the conservators/restorers community. Molecular structure characterization was performed by FT-IR / Raman spectroscopy using a Bruker Vertex 70 class equipped with two mobile probes: a MIR fibre module for MIR probes (with LN2 cooled detector) and a Raman RAM II module (LN2 Ge detector) with a RAMPROBE fibre. Colour was measured by a portable reflectance spectrophotometer (Miniscan XE Plus, HunterLab) in diffuse/8 deg geometry with a beam diameter of 4 mm and specular component included. Correlations between colour shifts and changes in molecular structure induced by gamma irradiation were further investigated.

  17. Fourier transform infrared spectroscopic study of intact cells of the nitrogen-fixing bacterium Azospirillum brasilense

    Science.gov (United States)

    Kamnev, A. A.; Ristić, M.; Antonyuk, L. P.; Chernyshev, A. V.; Ignatov, V. V.

    1997-06-01

    The data of Fourier transform infrared (FTIR) spectroscopic measurements performed on intact cells of the soil nitrogen-fixing bacterium Azospirillum brasilense grown in a standard medium and under the conditions of an increased metal uptake are compared and discussed. The structural FTIR information obtained is considered together with atomic absorption spectrometry (AAS) data on the content of metal cations in the bacterial cells. Some methodological aspects concerning preparation of bacterial cell samples for FTIR measurements are also discussed.

  18. Spectroscopic studies on (Ba,Ca)(Ti,Zr)O3 ferroelectric ceramics with high piezoelectric coefficients

    International Nuclear Information System (INIS)

    Archana Kumar; Sreenivas, K.

    2013-01-01

    In recent year non lead-based multi component ceramics consisting Ba(Ti 0.8 Zr 0.2 )O 3- (Ba 0.7 Ca 0.3 )TiO 3 have been found to exhibit high piezoelectric coefficients comparable to those of PZT, and there is a lot interest to understand nature of phase transition in these novel compositions. In the present study 0.5Ba(Ti 0.8 Zr 0.2 )O 3- 0.5(Ba 0.7 Ca 0.3 )TiO 3 ceramic composition calcinated and sintered at different temperatures has been investigated. The ceramics are prepared from the raw powders and reacted by a solid state reaction method. Spectroscopic methods including DTA/TGA, FTIR and Raman spectroscopy been used to understand the changes occurring in the chemical and structural properties during processing. The nature of polymorphic phase transition has been studied through the temperature dependent Raman spectroscopy. The de-poling characteristics with temperature have been studied to assess their usefulness for high temperature transducer applications, and their ferroelectric properties have been studied. This new composition exhibits high piezoelectric (d 33 ), and the transition temperature is low around 120℃. (author)

  19. 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.)

  20. Synchronous fluorescence spectroscopic study of solvatochromic curcumin dye

    Science.gov (United States)

    Patra, Digambara; Barakat, Christelle

    2011-09-01

    Curcumin, the main yellow bioactive component of turmeric, has recently acquired attention by chemists due its wide range of potential biological applications as an antioxidant, an anti-inflammatory, and an anti-carcinogenic agent. This molecule fluoresces weakly and poorly soluble in water. In this detailed study of curcumin in thirteen different solvents, both the absorption and fluorescence spectra of curcumin was found to be broad, however, a narrower and simple synchronous fluorescence spectrum of curcumin was obtained at Δ λ = 10-20 nm. Lippert-Mataga plot of curcumin in different solvents illustrated two sets of linearity which is consistent with the plot of Stokes' shift vs. the ET30. When Stokes's shift in wavenumber scale was replaced by synchronous fluorescence maximum in nanometer scale, the solvent polarity dependency measured by λSFSmax vs. Lippert-Mataga plot or ET30 values offered similar trends as measured via Stokes' shift for protic and aprotic solvents for curcumin. Better linear correlation of λSFSmax vs. π* scale of solvent polarity was found compared to λabsmax or λemmax or Stokes' shift measurements. In Stokes' shift measurement both absorption/excitation as well as emission (fluorescence) spectra are required to compute the Stokes' shift in wavenumber scale, but measurement could be done in a very fast and simple way by taking a single scan of SFS avoiding calculation and obtain information about polarity of the solvent. Curcumin decay properties in all the solvents could be fitted well to a double-exponential decay function.

  1. Spectroscopic studies of molybdenum complexes as models for nitrogenase

    International Nuclear Information System (INIS)

    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 2 O 4 (cysteine) 2 2- and trans-Mo(N 2 ) 2 (dppe) 2 (dppe = 1,2-bis(diphenylphosphino)ethane). The H 1 and C 13 NMR of solutions of Mo 2 O 4 (cys) 2 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 2 ) 2 (dppe) 2 is described and compared to the EXAFS of MoH 4 (dppe) 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 2 O 4 (cys) 2 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

  2. Effective binding of perhalogenated closo-borates to serum albumins revealed by spectroscopic and ITC studies

    Science.gov (United States)

    Kuperman, Marina V.; Losytskyy, Mykhaylo Yu.; Bykov, Alexander Yu.; Yarmoluk, Sergiy M.; Zhizhin, Konstantin Yu.; Kuznetsov, Nikolay T.; Varzatskii, Oleg A.; Gumienna-Kontecka, Elzbieta; Kovalska, Vladyslava B.

    2017-08-01

    The interactions of boron cluster compounds closo-borates with biomolecules are widely studied due to their efficiency as agents for boron neutron capture therapy of cancer. In present work the binding abilities of anionic halogen closo-borates [B10Hal10]2- (Hal = Cl, Br, I) and [B12Hal12]2- (Hal = Cl, I) towards bovine and human serum albumins were investigated by spectroscopic and isothermal titration calorimetry (ITC) methods. The protein fluorescence quenching method and ITC studies confirmed the complex formation. The degree of protein fluorescence quenching increased from chlorine to iodine boron derivatives that is attributed to external heavy atom effect. The ITC data point on the existence in the protein structure of two types of binding sites: with higher and lower affinity to closo-borates. Albumin-closo-borate complex binding ratio, n (4-5 anions per protein molecule) is higher than for the parent hydrogen closo-borates (2 anions per protein molecule). Binding constants estimated by fluorescent and ITC methods indicate higher affinity of halogen closo-borates to albumins (K in the range of 104-106 M-1) comparing to that of the hydrogen closo-borate (K about 103 M-1). Due to their high affinity and high binding ratio to albumins halogen closo-borates are proposed for further studies as agents for boron neutron capture therapy.

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

    African Journals Online (AJOL)

    Preferred Customer

    synthesized easily by reacting benzhydrazide with any aldehyde or ketone [1]. ... The electronic spectra were carried out using a Cary 50Conc. ... Furthermore, the molar conductivity of 10-3 M in DMSO at room temperature is 73 ohm-1 .... percentages calculated from metal oxide or metal residues were compared with those.

  4. Spectroscopic studies of the molecular parentage of radical species in cometary comae

    Science.gov (United States)

    Lewis, Benjamin; Pierce, Donna; Cochran, Anita

    2015-11-01

    We have observed several comets using an integral-field unit spectrograph (the George and Cynthia Mitchell Spectrograph) on the 2.7m Harlan J. Smith telescope at McDonald Observatory. Full-coma spectroscopic images were obtained for various radical species (C2, C3, CH, CN, NH2). By constructing azimuthal average profiles from the full-coma spectroscopic images we can test Haser model parameters with our observations. The Haser model was used to determine production rates and possible parent lifetimes that would be consistent with the model. By iterating through a large range of possible parents lifetimes, we can see what range of values in which the Haser model is consistent with observations. Also, this type of analysis gives us perspective on how sensitive the model's fit quality is to changes in parent lifetimes. Here, we present the work completed to date, and we compare our results to other comet taxonomic surveys.

  5. 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.

  6. Magnetic resonance spectroscopic study of parkinsonism related to boxing.

    OpenAIRE

    Davie, C A; Pirtosek, Z; Barker, G J; Kingsley, D P; Miller, P H; Lees, A J

    1995-01-01

    Proton magnetic resonance spectroscopy, localised to the lentiform nucleus, was carried out in three ex-professional boxers who developed a parkinsonian syndrome, six patients with idiopathic Parkinson's disease, and six age matched controls. The three ex-boxers all showed a pronounced reduction in the absolute concentration of N-acetylaspartate compared with the patients with idiopathic Parkinson's disease and the control group. This reduction is likely to reflect neuronal loss occurring in ...

  7. Spectroscopical studies of impurities in the belt pinch HECTOR

    International Nuclear Information System (INIS)

    Singethan, J.

    1981-04-01

    In this paper UV-line-intensity measurements of impurities are presented, which have been performed in the belt-pinch HECTOR. From the line-intensities impurity concentrations and information on the radiation losses is be obtained. At temperatures below 100 eV, the energy loss due to line emission of oxygen and carbon impurities is one of the most important electron energy loss mechanisms. Thus the measurement and calculation of the radiation losses is of particular relevance. Furthermore the electron temperature time dependence can be obtained by comparing the line intensity time dependence with the solution of the respective rate equations. (orig./HT) [de

  8. Photoelectron spectroscopic studies of some transition metals and alloys

    International Nuclear Information System (INIS)

    McLachlan, A.D.

    1974-01-01

    Photoelectron spectra of polycrystalline samples of Cu, Ag and Au at photon energies of 21.22, 40.81 eV and 1487 eV were measured. The corrected 40.81 eV results were compared to theoretical band structure calculations and monochromatized x-ray photoelectron results. Correlation of hitherto unresolved peaks in the 40.81 eV spectra was observed. Comparison of the relative intensities of the spectral d bands and the theoretical calculations revealed discrepancies which were assigned to matrix element modulation effects in the photoelectron emission process. Experimental measurements and theories of the electronic structure of disordered alloy systems were reviewed. The 21.22 eV and 40.81 eV photoelectron spectra of some AgPd and AgAu alloys were measured. The spectra were compared with previous x-ray photon results, and with theoretical calculations based on the Coherent Potential Approximation (CPA) model of disordered alloy systems. The present results were found to give more clearly defined spectral details, with differences in the comparison reflecting the simplifying assumptions of the CPA calculation. (author)

  9. The pH dependent Raman spectroscopic study of caffeine

    Science.gov (United States)

    Kang, Jian; Gu, Huaimin; Zhong, Liang; Hu, Yongjun; Liu, Fang

    2011-02-01

    First of all the surface enhanced Raman spectroscopy (SERS) and normal Raman spectra of caffeine aqueous solution were obtained at different pH values. In order to obtain the detailed vibrational assignments of the Raman spectroscopy, the geometry of caffeine molecule was optimized by density functional theory (DFT) calculation. By comparing the SERS of caffeine with its normal spectra at different pH values; it is concluded that pH value can dramatically affect the SERS of caffeine, but barely affect the normal Raman spectrum of caffeine aqueous solution. It can essentially affect the reorientation of caffeine molecule to the Ag colloid surface, but cannot impact the vibration of functional groups and chemical bonds in caffeine molecule.

  10. Spectroscopic transport studies at the stellerator Wendelstein 7-AS

    International Nuclear Information System (INIS)

    Unger, E.

    1995-11-01

    The following topics were dealt with: Magnetic confinement experiments with toroidal geometry, foundations of particle transport theory, code calculations (SITAR), gaseous oscillation method for impurity transport study and results

  11. 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.

  12. 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.

  13. Spectroscopic study of atmospheric pressure 915 MHz microwave plasma at high argon flow rate

    International Nuclear Information System (INIS)

    Miotk, R; Hrycak, B; Jasinski, M; Mizeraczyk, J

    2012-01-01

    In this paper results of optical emission spectroscopic (OES) study of atmospheric pressure microwave 915 MHz argon plasma are presented. The plasma was generated in microwave plasma source (MPS) cavity-resonant type. The aim of research was determination of electron excitation temperature T exc gas temperature Tg and electron number density n e . All experimental tests were performed with a gas flow rate of 100 and 200 l/min and absorbed microwave power PA from 0.25 to 0.9 kW. The emission spectra at the range of 300 – 600 nm were recorded. Boltzmann plot method for argon 5p – 4s and 5d – 4p transition lines allowed to determine T exc at level of 7000 K. Gas temperature was determined by comparing the measured and simulated spectra using LIFBASE program and by analyzing intensities of two groups of unresolved rotational lines of the OH band. Gas temperature ranged 600 – 800 K. The electron number density was determined using the method based on the Stark broadening of hydrogen H β line. The measured n e rang ed 2 × 10 15 − 3.5×10 15 cm −3 , depending on the absorbed microwave power. The described MPS works very stable with various working gases at high flow rates, that makes it an attractive tool for different gas processing.

  14. 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.

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

    International Nuclear Information System (INIS)

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

    2015-01-01

    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

  16. Spectroscopic study of trivalent rare earth ions in calcium nitrate hydrate melt

    International Nuclear Information System (INIS)

    Fujii, Toshiyuki; Asano, Hideki; Kimura, Takaumi; Yamamoto, Takeshi; Uehara, Akihiro; Yamana, Hajimu

    2006-01-01

    Influence of the water content to chemical status of trivalent rare earth ions in calcium nitrate hydrate melt was studied by spectroscopic techniques. Fluorescence spectrometry for Eu(III) in Ca(NO 3 ) 2 .RH 2 O and electronic absorption spectrometry for Nd(III) in Ca(NO 3 ) 2 .RH 2 O were performed for analyzing the changing coordination symmetries through the changes in their hypersensitive transitions. Raman spectroscopic study and EXAFS study were performed for Y(NO 3 ) 3 solutions and Y(III) in Ca(NO 3 ) 2 .RH 2 O for analyzing the oxygen bonding to Y(III). Luminescence lifetime study of Eu(III) and Dy(III) in Ca(NO 3 ) 2 .RH 2 O was performed for evaluating the hydration number changes. Results of these spectroscopic studies indicated that, with the decrease of water content (R), the hydration number decreases while the interaction between trivalent rare earth ion and nitrate ion increases. It was also revealed that the symmetry of the coordination sphere gets distorted gradually by this interaction

  17. 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.

  18. Spectroscopic studies of irradiated glasses: Application in nuclear dosimetry

    International Nuclear Information System (INIS)

    Farah, Khaled

    2010-01-01

    The present work aims to study the effects of ionizing radiation on silicate glasses in order to develop a new dosimetry system simple, precise, stable and inexpensive. Indeed, changes in mechanical properties, optical and paramagnetic glasses when subjected to ionizing radiation. The prediction of long-term behavior, physical aging under irradiation, the glass is paramount. many studies have brought many ways to avoid obscuring glass windows used in nuclear reactors or hot cells and optical devices. Recently, much work has concentrated on the application of the color induced by irradiation for developing a recyclable glass in the glass industry is of great interest economically and environmentally.

  19. Nuclear-spectroscopic studies in the 132Sn region

    International Nuclear Information System (INIS)

    Arndt, Oliver

    2007-10-01

    In this work investigations on r-process nuclides around the N = 82 shell closure are done. The so far unknown half-lives and P n -values of 137-139 Sb and 139 Te and their impact to r-process theory are given. Further the results of Shergur et. al. of neutron rich tin ( 137,138 Sn) are verified and in some points improved. New data on γ-decay spectroscopy for 136 Sn from single spectra is published. To improve beam quality and solve long known problems on ISOL-facilities with isobaric contamination, new techniques are discussed. A special focus is on molecular sidebands, which is first time adapted to a target/ion source unit in a mass separation facility. It was possible to create a strong SnS + sideband and in this way to reduce isobaric background with good beam intensities. On the other hand, a target with temperature controlled transfer line was build and its characteristics are discussed. To improve selectivity of a given experiment on neutron rich nuclei a new detector system for nγ-coincidences was developed. Due to a special electronically setup of the new system it was possible to downsize the coincidence window compared to earlier attempts. (orig.)

  20. Optimization and spectroscopic studies on carbon nanotubes/PVA nanocomposites

    Directory of Open Access Journals (Sweden)

    Naziha Suliman Alghunaim

    Full Text Available Nanocomposite films of polyvinyl alcohol (PVA containing constant ratio of both single and multi-wall carbon nanotubes had been obtained by dispersion techniques and were investigated by different techniques. The infrared spectrum confirmed that SWNTs and MWNTs have been covalently related OH and CC bonds within PVA. The X-ray diffraction indicated lower crystallinity after the addition of carbon nanotubes (CNTs due to interaction between CNTs and PVA. Transmission electron microscope (TEM illustrated that SWNTs and MWNTs have been dispersed into PVA polymeric matrix and it wrapped with PVA. The properties of PVA were enhanced by the presence of CNTs. TEM images show uniform distribution of CNTs within PVA and a few broken revealing that CNTs broke aside as opposed to being pulled out from fracture surface which suggests an interfacial bonding between CNTs and PVA. Maximum value of AC conductivity was recorded at higher frequencies. The behavior of both dielectric constant (ɛ′ and dielectric loss (ɛ″ were decreased when frequency increased related to dipole direction within PVA films to orient toward the applied field. At higher frequencies, the decreasing trend seems nearly stable as compared with lower frequencies related to difficulty of dipole rotation. Keywords: CNTs, XRD, TEM, AC conductivity

  1. Spectroscopic and theoretical studies of dalbergin and Methyldalbergin

    Science.gov (United States)

    Shweta; Khan, Eram; Tandon, Poonam; Bharti, Purnima; Kumar, Padam; Maurya, Rakesh

    2018-03-01

    Molecular structure and vibrational analysis of methyldalbergin (MDLBG) and dalbergin (DLBG) are presented using vibrational spectroscopy (infrared and Raman) and quantum chemical calculations. Difference in the Osbnd H stretching vibration wavenumber of two conformers of DLBG was observed as in one conformer this bond is making an intramolecular H-bond while in other it is free. The spectral calculations, ground state geometry and electronic structure calculations were performed based on the density functional theory (DFT) using the standard B3LYP/6-311++G(d,p) methodology. FT-Raman and FT-IR spectra were recorded in the solid phase, and interpreted in terms of potential energy distribution analysis. The UV-visible absorption spectrum was examined in DMSO solvent and compared with one calculated in gas phase as well as in solvent environment using TD-DFT/6-311G++(d,p) basis set. HOMO-LUMO energy gap results show chemical reactivity of conformers of DLBG and MDLBG.

  2. Moessbauer spectroscopic studies of magnetically ordered biological materials

    International Nuclear Information System (INIS)

    Dickson, D.P.E.

    1987-01-01

    This paper discusses recent work showing the application of Moessbauer spectroscopy to the study of the properties of the magnetically ordered materials which occur in a variety of biological systems. These materials display a diversity of behaviour which provides good examples of the various possibilities which can arise with iron-containing particles of different compositions and sizes. (orig.)

  3. Synthesis and Spectroscopic, Thermal and Crystal Structure Studies ...

    African Journals Online (AJOL)

    NICO

    Structure Studies of Hydrazinium Hydrogensuccinate .... SMART and SAINT software packages28 were used for ... were corrected for systematic errors using SADABS29 based on ... T. Premkumar, R. Selvakumar, N.P. Rath and S. Govindarajan,. 86. S. Afr. J. .... 6 D. Gajapathy, S. Govindarajan and K.C. Patil, Thermochim.

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

    Indian Academy of Sciences (India)

    2014-04-05

    Apr 5, 2014 ... April 2014 physics pp. 757–767. Deformed shell model studies of ... experiments without isotopical enrichment thereby reducing the cost considerably. By taking a large mass of the sample because of its low cost, one can ...

  5. 57Fe Moessbauer spectroscopic studies on photosensitive nitrile hydratase (NHase)

    International Nuclear Information System (INIS)

    Kobayashi, Yoshio; Odaka, Masafumi

    2001-01-01

    57 Fe Moessbauer spectroscopy is a very useful technique for elucidating the chemical properties and biological changes of Fe species located at the reaction centers in various biological systems. We have applied 57 Fe Moessbauer spectroscopy to study the mechanism of photoactivation and the structural change caused by light irradiation of nitrile hydratase (NHase). (author)

  6. Spectroscopic studies of dynamically compacted monoclinic ZrO2

    NARCIS (Netherlands)

    Maczka, M.; Lutz, E.T.G.; Verbeek, H.J.; Oskam, K.; Meijerink, A.; Hanuza, J.; Stuivinga, M.E.C.

    1999-01-01

    The properties of dynamically compacted monoclinic zirconia have been studied by X-ray powder diffraction, IR, Raman, EPR and luminescence spectroscopy. Compaction introduces a large number of defects into the sample, which leads to a broadening of the X-ray lines, and IR and Raman bands. Besides,

  7. Structural, spectroscopic and electrochemical study of V substituted ...

    Indian Academy of Sciences (India)

    Administrator

    Electrochemical impedance studies showed that ionic conductivity is high for x = 0∙10 composition. a.c. and ... ground in an agate mortar in the presence of methanol for .... tion peaks are stabilized at 2∙41 V. The oxidation peaks are observed ...

  8. Synthesis and spectroscopic study of high quality alloy Cdx S ...

    Indian Academy of Sciences (India)

    Wintec

    In the present study, we report the synthesis of high quality CdxZn1–xS nanocrystals alloy at. 150°C with .... (XRD) using a Siemens model D 500, powder X-ray ... decays were analysed using IBH DAS6 software. 3. ... This alloying process is.

  9. 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 ...

  10. Thermophysical and spectroscopic studies of room temperature ionic liquid, 1-butyl-3-methylimidazolium hexafluorophosphate in Tritons

    International Nuclear Information System (INIS)

    Chaudhary, Ganga Ram; Bansal, Shafila; Mehta, S.K.; Ahluwalia, A.S.

    2012-01-01

    Highlights: ► Thermophysical studies of new formulations of [BMIM][PF 6 ]+TX(45,100) have been made. ► Strong intermolecular interactions between [BMIM][PF 6 ] and TX (45, 100) is observed. ► Magnitude of interactions increases with the addition of oxyethylene groups in TX. ► With rise in temperature, intermolecular interactions increases. ► Spectroscopic studies show that interactions are via aromatic rings of RTIL and TX. - Abstract: The thermophysical properties viz. density ρ, speed of sound u, and specific conductivity κ of pure room temperature ionic liquid (1-butyl-3-methylimidazolium hexafluorophosphate) and its binary formulations with Triton X-45 and Triton X-100 have been studied over the entire composition range at different temperatures (293.15 to 323.15) K. Excess molar volume V E , deviation in isentropic compressibility ΔK S , partial molar excess volume V i E , deviation in partial molar isentropic compressibility ΔK S,i , deviation in specific conductivity Δκ have also been estimated and analysed. Spectroscopic properties (IR, 1 H and 13 C NMR) of these mixtures have been investigated in order to understand the structural and interactional behaviour of formulations studied. The magnitude of interactions between the two components increases with addition of number of oxyethylene groups in Tritons and with rise in temperature. Spectroscopic measurements indicate that interactions are mainly taking place through the five member ring of room temperature ionic liquid and six member ring of Tritons.

  11. Spectroscopic studies with the use of deep-inelastic heavy-ion reactions

    International Nuclear Information System (INIS)

    Broda, R

    2006-01-01

    Gamma spectroscopic studies exploiting deep-inelastic heavy-ion reactions in thick target experiments are reviewed. The description of physical motivation, history of early experiments, analysis of the N/Z equilibration process as well as the outline of the experimental method and data analysis are followed by the presentation of main results obtained in various regions of the nuclide chart. Brief comments on thin target spectroscopy experiments involving fragment detection and future outlook are summarized. (topical review)

  12. Isolation and spectroscopic studies of curcumin from Philippine Curcuma longa L

    International Nuclear Information System (INIS)

    Torres, Rosalinda C.; Bonifacio, Teresita S.; Herrera, Celia L.; Lanto, Eduardo A.

    1998-01-01

    Curcumin, the yellow coloring matter was isolated from the rhizomes of Philippine Curcuma longa L. (turmeric) by Soxhlet extraction with toluene followed by concentration and slow crystallization. The isolated curcumin was then subjected to chromatographic and spectroscopic studies with the Merck curcumin standard. The infra red and UV-vis spectra of both compounds were found to be almost identical indicating a high purity of the isolate. The % yield obtained was 2-3%. (Author)

  13. Spectroscopic and transport studies of Cu 2 ion doped in (40–x ...

    Indian Academy of Sciences (India)

    The preparation of (40 – )Li2O–LiF–60Bi2O3 glassy system and spectroscopic and transport studies of this system are reported. IR results show that this glass consists of [BiO3] units and indicate formation of Bi–F bonds with the addition of LiF. From the ESR spectra of Cu2+ ion, the effective values are found to vary ...

  14. Spectroscopic study of silicate glass structure. Application to the case of iron and magnesium

    International Nuclear Information System (INIS)

    Rossano, Stephanie

    2008-01-01

    During the last 10 years, I focused my research topics on silicate glass structure. More specifically I have been interested by two main components of natural and technological silicate glasses, Fe and Mg. Using solid state spectroscopic methods adapted to the disordered nature of glass coupled to molecular dynamics simulation and modeling or ab initio calculation, I have studied the environment of iron and magnesium and their impact on glass properties. Information on the distribution of environments in glasses have been extracted. (author)

  15. Spectroscopic studies on Titanium ion binding to the apo lactoferrin

    International Nuclear Information System (INIS)

    Moshtaghie, A.A.; Ani, M.; Arabi, M.H.

    2006-01-01

    Titanium is a relatively abundant element that has found growing applications in medical science and recently some of Titanium compounds are introduced as anticancer drugs. In spite of very limited data which exist on the Titanium metabolism, some proteins might be involved in the mechanism of action of Titanium up to our knowledge, there is not any report in the literature concerning binding of Titanium to apo lactoferrin. Binding of apo lactoferrin with Ti(IV)-citrate was studied by spectroflourimeterey and spectrophotometery techniques under physiological conditions. The spectroflourimeteric studies revealed a significant fluorescence quenching, that indicated binding of apo lactoferrin with Ti(IV). The same reaction was monitored through spectrophotometry technique; this represents a characteristic UV difference band at 267 nm, which is different from lac-Fe (III). Titration studies how that lactoferrin specifically binds two moles Ti(IV) as complex with citrate per mol protein. Spectroflourimeterey and spectrophotometery techniques indicated that Ti(IV) ions cause a reduction (13%-14%) in binding of Fe(III) to lactoferrin. In overall, we may come to this conclusion that this element might be involved in the iron metabolism

  16. [Derivative spectrophotometric and NMR spectroscopic study in pharmaceutical science].

    Science.gov (United States)

    Kitamura, Keisuke

    2007-10-01

    This review starts with an introduction of derivative spectrophotometry followed by a description on the construction of a personal computer-assisted derivative spectrophotometric (DS) system. An acquisition system for inputting digitalized absorption spectra into personal computers and a BASIC program for calculating derivative spectra were developed. Then, applications of the system to drug analyses that are difficult with traditional absorption methods are described. Following this, studies on the interactions of drugs with biological macromolecules by the DS and NMR methods were discussed. An (1)H NMR study elucidated that the small unilamellar vesicle (SUV) has a single membrane made of a phosphatidylcholine bilayer, and that chlorpromazine interacts with both the outer and inner layers. (13)C NMR revealed a reduction of the dissociation constants of phenothiazine drugs due to their interaction with SUV. The partition coefficients of phenothiazine, benzodiazepine and steroid drugs in an SUV-water system and the effects of cholesterol or amino lipids content on these partition coefficients were examined by the DS method. The binding constants of phenothiazine drugs to bovine serum albumin (BSA) and the influence of Na(+), K(+), Cl(-), Br(-), and I(-) on these binding constants were determined by DS. It was found that I(-), Br(-), Cl(-) reduce the binding constants in this order, and that Na(+) and K(+) have no effect. A (19)F NMR study revealed that triflupromazine binds to BSA and human serum albumin in two regions including Site II with different populations, and that a nonsteroidal anti-inflammatory drug, niflumic acid, binds Sites Ia and Ib.

  17. Studies on spectroscopic and thermal behaviour of neodymium soaps

    International Nuclear Information System (INIS)

    Mehrotra, K.N.; Chauhan, M.; Shukla, R.K.

    1992-01-01

    The present work has been initiated with a view to study the nature of bonding, structure, thermal and micellar behaviour of neodymium soaps in non-aqueous media. The structure of these soaps in solid state has been investigated by infrared spectra and X-ray diffraction patterns, and spectrophotometric result confirms the nature of bonding and micellar behaviour of neodymium soaps. The results of TGA have been used to explain the order of reaction and to find out the values of energy of activation for the decomposition process. (author). 9 refs., 5 tabs

  18. Mechanism of the electrochemical oligomerization of thionaphteneindole: a spectroscopic study

    Science.gov (United States)

    Poggi, Gabriella; Casalbore Miceli, Giuseppe; Beggiato, Giancarlo; Emmi, Salvatore S.

    1997-10-01

    The UV, visible and NIR spectra recorded during electrolysis of TNI in CH 2Cl 2 have been studied as a function of electrolysis time and of the quantity of charge exchanged. Among the oligomeric species that might be responsible for the behaviour observed, particular attention has been devoted to dimers of TNI characterized by different charges, presence of unpaired electrons, and deprotonation of the amino hydrogens. A sample of these species has been described theoretically by means of the PM3 semiempirical hamiltonian and their spectra have been computed giving results in reasonable agreement with the observed transitions.

  19. Near-Infrared Spectroscopic Study of Chlorite Minerals

    OpenAIRE

    Min Yang; Meifang Ye; Haihui Han; Guangli Ren; Ling Han; Zhuan Zhang

    2018-01-01

    The mineral chemistry of twenty chlorite samples from the United States Geological Survey (USGS) spectral library and two other regions, having a wide range of Fe and Mg contents and relatively constant Al and Si contents, was studied via infrared (IR) spectroscopy, near-infrared (NIR) spectroscopy, and X-ray fluorescence (XRF) analysis. Five absorption features of the twenty samples near 4525, 4440, 4361, 4270, and 4182 cm−1 were observed, and two diagnostic features at 4440 and 4280 cm−1 we...

  20. Impedance and modulus spectroscopic study of nano hydroxyapatite

    Science.gov (United States)

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

    2016-05-01

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

  1. Multinuclear nuclear magnetic resonance spectroscopic study of cartilage proteoglycans

    Energy Technology Data Exchange (ETDEWEB)

    Lerner, L.

    1985-01-01

    Hyaline cartilage is a composite material whose major function is to withstand compression while retaining flexibility. Its mechanical properties are affected by tissue hydration and ionic composition. Models of the mechanical behavior of cartilage have incorporated certain assumptions about the interactions of the major components of cartilage: collagen, proteoglycans, water, and cations. To determine the validity of these assumption, the authors have used nuclear magnetic resonance spectroscopy (NMR). Two approaches have been used: (a) natural abundance carbon-13 NMR; and (b) NMR of sodium-23, potassium-39, magnesium-25, and calcium-43. Evidence from studies in intact tissues are reinforced by extensive measurements on solutions of proteoglycans and other relevant macromolecules. Based on the measurements of NMR relaxation rates and lineshapes reported here, it is concluded that neither sodium nor potassium interact strongly with bovine nasal proteoglycan aggregates or their substituent glycosaminoglycan chains in solution. Proteoglycans do bind magnesium and calcium. Therefore there is a qualitative difference between monovalent and divalent cations, which is not taken into account by polyelectrolyte models or models for the ionic dependence of mechanical properties. Cation binding to heparin, which has a higher charge density than cartilage proteoglycans, was also studied. The results presented here establish that heparin binds sodium, magnesium, and calcium.

  2. Photoacoustic FTIR spectroscopic study of undisturbed nacre from red abalone

    Science.gov (United States)

    Verma, Devendra; Katti, Kalpana; Katti, Dinesh

    2006-07-01

    In this work, photoacoustic Fourier transform infrared (PA-FTIR) spectroscopy has been utilized to study interfacial interactions of undisturbed nacre and nacre powder from red abalone shell. The spectra of both undisturbed nacre and nacre powder showed characteristic bands of aragonite and proteins. Although nacre powder and undisturbed nacre are chemically identical, PA-FTIR spectrum of undisturbed nacre is found to be significantly different from that of nacre powder. A broad and strong band is observed at around 1485 cm -1 in nacre powder. The intensity of this band is notably reduced in undisturbed nacre. This result is explained on the basis of interfacial interactions between aragonite platelets and acidic proteins. It is also observed that band at around 1788 cm -1 originates from three overlapping bands 1797, 1787 and 1778 cm -1. The band at around 1787 cm -1 is assigned to C dbnd O stretching of carboxylate groups of acidic proteins. The other two bands at 1797 and 1778 cm -1, originate from aragonite and have been assigned to combination bands, ν 3 + ν 4a and ν 3 + ν 4b, respectively. For the study of stratification in undisturbed nacre, PA-FTIR spectra have been collected in step scan mode. The variation in spectra with depth can be attributed to changes in conformation of proteins as well as interfacial interactions.

  3. Spectroscopic studies on surface reactions between minerals and reagents in flotation systems

    International Nuclear Information System (INIS)

    Giesekke, E.W.

    1981-01-01

    A study of the adsorbed species at the interface between the minerals and the aqueous solution is reported in the hope that it will contribute to a better understanding of selective mineral flotation by various reagents. The results of infrared spectroscopic studies are cited from the author's investigation on the fluorite-sodium oleate and fluorite-linoleate systems. Electron-spectroscopic techniques, e.g., electron spectroscopy for chemical analysis (ESCA) have also been useful in the identification of adsorbed species on mineral surfaces. Some experimental data from the literature are discussed. These studies have the disadvantage that they are not in situ investigations of the interface between the mineral and the aqueous solution. The potential use of other spectroscopic techniques are discussed, photo-acoustic, Raman, and electron-spin-resonance spectroscopy being considered as possible alternatives. It is suggested that the relatively small surface areas of minerals used in flotation (i.e. smaller than 2m 2 .g- 1 ) impose severe restrictions on the use of such techniques

  4. 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.

  5. Activation of heterogenised rhodium carbonylation catalyst infrared spectroscopic study

    Energy Technology Data Exchange (ETDEWEB)

    Scurrell, M S

    1977-01-01

    In a study related to heterogeneous versions of homogeneous catalysts active in carbonylation of methanol to acetic acid, the catalyst consisted of 1Vertical Bar3< rhodium as rhodium trichloride supported on 13X zeolite and evacuated at 437/sup 0/K. Contacting the catalyst with carbon monoxide caused two bands, at 2025 and 2095 cm/sup -1/, to appear. Contact with a mixture of carbon monoxide and methyl iodide (the usual promoter) caused bands at 2085, 1710, 1440, and 1370 cm/sup -1/ to appear; the first two correspond to the bands at 2062 and 1711 cm/sup -1/ in homogeneous catalysts attributed to the formation of Rh(CH/sup 3/CO)(CO)X/sup 2/I/sup -/. Spectra.

  6. 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.

  7. Tertiary phosphine complexes of rhenium: a spectroscopic study

    International Nuclear Information System (INIS)

    Fergusson, J.E.; Heveldt, P.F.

    1976-01-01

    Complexes of the type ReOX 3 L 2 , ReNX 2 L 3 , ReX 3 (NO)L 2 and ReX 2 (NO)L 3 have been studied using, UV visible, IR and H 1 , C 13 NMR spectroscopy. (X is a halogen, Cl, Br, I and L is a tertiary phosphine Et 3 P and Et 2 PhP). Evidence obtained on the blue cis isomer ReOCl 3 L 2 suggests that the halogens are arranged on a face of the octahedral complex. Assignments of ν(Re-X) and ν(Re-P) vibrations have been made. Three complexes of technetium, [TcCl 4 (Ph 3 P) 2 ], [TcCl 3 (Et 2 PhP) 3 ] and [TcCl 3 (NO)(Et 2 PhP) 2 ] have been isolated. (author)

  8. Moessbauer spectroscopic studies of iron-storage proteins

    Energy Technology Data Exchange (ETDEWEB)

    St. Pierre, T.G.

    1986-01-01

    /sup 57/Fe Moessbauer spectroscopy was used to study iron storage proteins. Various cryostats and a superconducting magnet were used to obtain sample environment temperatures from 1.3 to 200K and applied magnetic fields of up to 10T. The Moessbauer spectra of ferritins isolated from iron-overloaded human spleen, limpet (Patella vulgata), giant limpet (Patella laticostata) and chiton (Clavarizona hirtosa) hemolymph, and bacterial (Pseudomonas aeruginosa) cells are used to gain information on the magnetic ordering- and superparamagnetic transition temperatures of the microcrystalline cores of the proteins. Investigations were made about the cause of the difference in the magnetic anisotropy constants of the cores of iron-overloaded human spleen ferritin and hemosiderin. Livers taken from an iron-overloaded hornbill and artificially iron-loaded rats showed no component with a superparamagnetic transition temperature approaching that of the human spleen hemosiderin.

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2015-01-12

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

  10. Phosphonic drugs: Experimental and theoretical spectroscopic studies of fosfomycin

    Science.gov (United States)

    Chruszcz-Lipska, Katarzyna; Zborowski, Krzysztof K.; Podstawka-Proniewicz, Edyta; Liu, Shaoxuan; Xu, Yizhuang; Proniewicz, Leonard M.

    2011-02-01

    pH and time-dependant changes of fosfomycin molecular structure in an aqueous solution are studied by Raman, NMR, and generalized 2D correlation spectroscopies. Interpretation of the experimental spectra is based on the assumption of formation of different species running on applied physicochemical conditions. Geometries of all possible structures were entirely optimized with the 6-311++G(2df,p) basis set at the B3LYP theoretical level using procedures implemented in the Gaussian '03 set of programs. Harmonic frequency calculations verified the nature of the studied structures and allowed to simulate obtained Raman spectra. The theoretical NMR shielding was calculated using the GIAO method at the same computational level. In addition, in some cases PCM model was used to monitor the influence of water molecules on the NMR spectra. It is shown that in the pH range of 1-2 of fosfomycin aqueous solution oxirane ring is open sequent to nucleophilic attack and forms 1,2-dihydroxyphosphonic acid with small content of its monodeprotonated species. On the other hand, in pH 7 and higher it appears either as 1,2-epoxypropylphosphonic or 1,2-dihydroxyphosphonic dianion depending upon whether hydrolysis took place or not. It is also discussed that Raman marker bands originating from the individual species of fosfomycin can be used to detect and/or to monitor this antibiotic in an aqueous medium (for example urine samples). Hence, depending upon the structure found in urine one can tell about metabolic processes of this antibiotic in the body.

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

    Science.gov (United States)

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

    2007-01-01

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

  12. Spectroscopic studies on novel donor-acceptor and low band-gap polymeric semiconductors

    International Nuclear Information System (INIS)

    Cravino, A.

    2002-11-01

    Novel low band-gap conjugated polymeric semiconductors as well as conjugated electron donor chains carrying electron acceptor substituents were electrochemically prepared and investigated by means of different spectroscopic techniques. Using in situ FTIR and ESR spectroelectrochemistry, the spectroscopic features of injected positive charges are found to be different as opposed to the negative charge carriers on the same conjugated polymer. These results, for which the theoretical models so far developed do not account, demonstrate the different structure and delocalization of charge carriers with opposite signs. In addition, vibrational spectroscopy results proof the enhanced 'quinoid' character of low band-gap conjugated chains. Excited state spectroscopy was applied to study photoexcitations in conjugated polymers carrying tetracyanoanthraquinone type or fullerene moieties. This novel class of materials, hereafter called double-cable polymers, was found promising as alternative to the conjugated polymer:fullerene mixtures currently used for the preparation of 'bulk-heterojunction' polymeric solar cells. (author)

  13. Ir Spectroscopic Studies on Microsolvation of HCl by Water

    Science.gov (United States)

    Mani, Devendra; Schwan, Raffael; Fischer, Theo; Dey, Arghya; Kaufmann, Matin; Redlich, Britta; van der Meer, Lex; Schwaab, Gerhard; Havenith, Martina

    2016-06-01

    Acid dissociation reactions are at the heart of chemistry. These reactions are well understood at the macroscopic level. However, a microscopic level understanding is still in the early stages of development. Questions such as 'how many H_2O molecules are needed to dissociate one HCl molecule?' have been posed and explored both theoretically and experimentally.1-5 Most of the theoretical calculations predict that four H_2O molecules are sufficient to dissociate one HCl molecule, resulting in the formation of a solvent separated H_3O+(H_2O)3Cl- cluster.1-3 IR spectroscopy in helium nanodroplets has earlier been used to study this dissociation process.3-5 However, these studies were carried out in the region of O-H and H-Cl stretch, which is dominated by the spectral features of undissociated (HCl)m-(H_2O)n clusters. This contributed to the ambiguity in assigning the spectral features arising from the dissociated cluster.4,5 Recent predictions from Bowman's group, suggest the presence of a broad spectral feature (1300-1360 wn) for the H_3O+(H_2O)3Cl- cluster, corresponding to the umbrella motion of H_3O+ moiety.6 This region is expected to be free from the spectral features due to the undissociated clusters. In conjunction with the FELIX laboratory, we have performed experiments on the (HCl)m(H_2O)n (m=1-2, n≥4) clusters, aggregated in helium nanodroplets, in the 900-1700 wn region. Mass selective measurements on these clusters revealed the presence of a weak-broad feature which spans between 1000-1450 wn and depends on both HCl as well as H_2O concentration. Measurements are in progress for the different deuterated species. The details will be presented in the talk. References: 1) C.T. Lee et al., J. Chem. Phys., 104, 7081 (1996). 2) H. Forbert et al., J. Am. Chem. Soc., 133, 4062 (2011). 3) A. Gutberlet et al., Science, 324, 1545 (2009). 4) S. D. Flynn et al., J. Phys. Chem. Lett., 1, 2233 (2010). 5) M. Letzner et al., J. Chem. Phys., 139, 154304 (2013). 6) J. M

  14. Fourier Transform Infrared and Resonance Raman Spectroscopic Studies of Bacteriorhodopsin.

    Science.gov (United States)

    Earnest, Thomas Nixon

    Fourier transform infrared and resonance Raman spectroscopy were used to investigate the structure and function of the light-activated, transmembrane proton pump, bacteriorhodopsin, from the purple membrane of Halobacterium halobium. Bacteriorhodopsin (bR) is a 27,000 dalton integral membrane protein consisting of 248 amino acids with a retinylidene chromophore. Absorption of a photon leads to the translocation of one or two protons from the inside of the cell to the outside. Resonance Raman spectroscopy allows for the study of the configuration of retinal in bR and its photointermediates by the selective enhancement of vibrational modes of the chromophore. This technique was used to determine that the chromophore is attached to lysine-216 in both the bR _{570} and the M _{412} intermediates. In bR with tyrosine-64 selectively nitrated or aminated, the chromophore appears to have the same configuration in that bR _{570} (all- trans) and M _{412} (13- cis) states as it does in unmodified bR. Polarized Fourier transform infrared spectroscopy (FTIR) permits the study of the direction of transition dipole moments arising from molecular vibrations of the protein and the retinal chromophore. The orientation of alpha helical and beta sheet components was determined for bR with the average helical tilt found to lie mostly parallel to the membrane normal. The beta sheet structures also exhibit an IR linear dichroism for the amide I and amide II bands which suggest that the peptide backbone is mostly perpendicular to the membrane plane although it is difficult to determine whether the bands originate from sheet or turn components. The orientation of secondary structure components of the C-1 (residues 72-248) and C-2 (residues 1-71) fragments were also investigated to determine the structure of these putative membrane protein folding intermediates. Polarized, low temperature FTIR -difference spectroscopy was then used to investigate the structure of bR as it undergoes

  15. Moessbauer spectroscopic studies of alkylammonium iron(III) complexes

    International Nuclear Information System (INIS)

    Katada, M.; Kozawa, S.; Nakajima, Y.

    2006-01-01

    Alkylammonium iron(III) complexes, [(n-C n H 2n+1 )mNH 4-m ] 3 [Fe(CN) 6 ] were prepared and studied by Moessbauer spectroscopy, XRD, and DSC. In the complexes with m=2, the temperature dependences of the area intensity of Moessbauer are correlated to the motion of alkyl chains. The temperature dependence of the complex with n=4 was linear and smaller than that of other complexes. Especially in the complex with n=6, the deviation from the linear was the largest in the complexes observed. This result is attributed to the structural difference of the complex. The complexes with n≥8 consist of two-dimensional layer structure. The temperature dependence of the area intensity was similar to each other. This means that the motion of alkyl chain in these complexes are almost the same. The values of quadrupole splitting for the complexes were larger those that of the complexes (m=1). This indicates that the form of [Fe(CN) 6 ] 3- ion is affected by the differences of the number of alkyl groups. (author)

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

    Science.gov (United States)

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

    2010-02-01

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

  17. Borax methylene blue: a spectroscopic and staining study.

    Science.gov (United States)

    Donaldson, P T; Russo, A; Reynolds, C; Lillie, R D

    1978-07-01

    Borax methylene blue is quite stable at room temperatures of 22-25 C. At 30 C polychroming is slow; during 50 days in a water bath at this temperature the absorption peak moves from 665 to 656 nm. At 35 C, the absorption peak reaches 660 nm in 7 days, 654 nm in 14. At 60 C polychroming is rapid, the absorption peak reaching 640-620 nm in 3 days. When the pH of the borax methylene blue solutions, normally about 9.0, is adjusted to pH 6.5, the absorption peak remains at 665 nm even when incubated at 60 C for extended periods. When used as a blood stain 0.4 ml borax methylene blue (1% methylene blue in 1% borax), 4 ml acetone, 2 ml borax-acid phosphate buffer to bring the solution to pH 6.5, and distilled water to make 40 ml, with 0.2 ml 1% eosin added just before using, an excellent Nocht-Giemsa type stain is achieved after 30 minutes staining. The material plasmodia P. falciparum, P. vivax, and P. berghei stain moderate blue with dark red chromatin and green to black pigment granules. The study confirms Malachowski's 1891 results and explains Gautier's 1896-98 failure to duplicate it.

  18. HPLC assisted Raman spectroscopic studies on bladder cancer

    Science.gov (United States)

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

    2015-04-01

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

  19. 2-Ethynylpyridine dimers: IR spectroscopic and computational study

    Science.gov (United States)

    Bakarić, Danijela; Spanget-Larsen, Jens

    2018-04-01

    2-ethynylpyridine (2-EP) presents a multifunctional system capable of participation in hydrogen-bonded complexes utilizing hydrogen bond donating (tbnd Csbnd H, Aryl-H) and hydrogen bond accepting functions (N-atom, Ctbnd C and pyridine π-systems). In this work, IR spectroscopy and theoretical calculations are used to study possible 2-EP dimer structures as well as their distribution in an inert solvent such as tetrachloroethene. Experimentally, the tbnd Csbnd H stretching vibration of the 2-EP monomer absorbs close to 3300 cm-1, whereas a broad band with maximum around 3215 cm-1 emerges as the concentration rises, indicating the formation of hydrogen-bonded complexes involving the tbnd Csbnd H moiety. The Ctbnd C stretching vibration of monomer 2-EP close to 2120 cm-1 is, using derivative spectroscopy, resolved from the signals of the dimer complexes with maximum around 2112 cm-1. Quantum chemical calculations using the B3LYP + D3 model with counterpoise correction predict that the two most stable dimers are of the π-stacked variety, closely followed by dimers with intermolecular tbnd Csbnd H⋯N hydrogen bonding; the predicted red shifts of the tbnd Csbnd H stretching wavenumbers due to hydrogen bonding are in the range 54-120 cm-1. No species with obvious hydrogen bonding involving the Ctbnd C or pyridine π-systems as acceptors are predicted. Dimerization constant at 25 °C is estimated to be K2 = 0.13 ± 0.01 mol-1 dm3.

  20. [Spectroscopic studies on the interaction of nicotine and BSA].

    Science.gov (United States)

    Chen, Yun; Kong, Xiang-rong; Shen, Xinag-can; Liang, Hong

    2005-10-01

    The interaction of nicotine and bovine serum albumin(BSA) was investigated by fluorescence spectra and UV-vis spectra. The fluorescence spectrum showed that BSA fluorescence quench regularly with the addition of nicotine.The fluorescence quenching mechanisms were also studied in pH 5.0, pH 7.4 and pH 11.0 by Stern-Volmer equation, indicating dynamic quenching(pH 5.0) and static quenching(pH 7.4 and pH 11.0) respectively. Association constants (k) of nicotine and BSA at pH 7.4 and pH 11.0 at the temperatures of 20 and 37 degrees C were given by the Lineweaver-Buck equation, which are: k(20 degrees C) = 140.15 L x mol(-1) and k(37 degrees C) = 131.83 mol x L(-1) (pH 7.4), and k(20 degrees C) = 141.76 mol x L(-1), k(37 degrees C) = 27.79 mol x L(-1) (pH 11.0), suggesting that the association constant is effected by the temperature much more remarkably at pH 7.4 than that at pH 11.0 because of the different states of nicotine at different pHs. The UV-Vis spectra exhibit that the absorbance of BSA(210 nm) shifts to red and decreases gradually with the addition of nicotine, reflecting the transition of secondary structure of BSA, namely, the helix of BSA becomes looser. The UV-Vis second derivative spectra and synchronous spectra (delta wavelength = wavelength(em) - wavelength(ex) = 15 nm and delta wavelength = wavelength(em) - wavelength(ex) = 60 nm) imply the change of the microcircumstance of aromatic amino residues of BSA(Trp, Tyr and Phe) from hydrophobicity to hydrophilicity at high concentration of nicotine.

  1. Raman spectroscopic studies on exfoliated cells of oral and cervix

    Science.gov (United States)

    Hole, Arti; Sahu, Aditi; Shaikh, Rubina; Tyagi, Gunjan; Murali Krishna, C.

    2018-01-01

    Visual inspection followed by biopsy is the standard procedure for cancer diagnosis. Due to invasive nature of the current diagnostic methods, patients are often non-compliant. Hence, it is necessary to explore less invasive and rapid methods for early detection. Exfoliative cytology is a simple, rapid, and less invasive technique. It is thus well accepted by patients and is suitable for routine applications in population screening programs. Raman spectroscopy (RS) has been increasingly explored for disease diagnosis in the recent past. In vivo RS has previously shown promise in management of both oral and cervix cancers. In vivo applications require on-site instrumentation and stringent experimental conditions. Hence, RS of less invasive samples like exfoliated cells has been explored, as this facilitates collection at multiple screening centers followed by analysis at a centralized facility. In the present study, efficacy of Raman spectroscopy in classification of 15 normal and 29 abnormal oral exfoliated cells specimens and 28 normal and 38 abnormal cervix specimens were explored. Spectra were acquired by Raman microprobe (HE 785, Horiba-Jobin-Yvon, France) from several areas to span the pellet. Spectral acquisition parameters were: microscopic objective: 40X, power: 40 mW, acquisition time: 15 s and average: 3. PCA and PC-LDA of pre-processed spectra was carried out on a 4-model system of normal and tumor of both cervix and oral specimens. Leave-one-out-cross-validation findings indicate 73 % correct classification. Findings suggest RS of exfoliated cells may serve as a patient-friendly, non-invasive, rapid and objective method for management of cervix and oral cancers.

  2. Theoretical and spectroscopic studies of a tricyclic antidepressant, imipramine hydrochloride

    Science.gov (United States)

    Sagdinc, S. G.; Azkeskin, Caner; Eşme, A.

    2018-06-01

    Imipramine hydrochloride ([H-IMI]Cl), C19H24N2.HCl, is the prototypic tricyclic antidepressant (TCA) inhibitor of norepinephrine and serotonin neuronal reuptake. The molecular structure, molecular electrostatic potential (MEP), natural bond orbital (NBO) analysis, linear and non-linear optical (NLO) properties of [H-IMI]Cl have been investigated using the density functional theory (DFT) calculations with the B3LYP level at the 6‒311++G(d,p) basis set. The UV-Vis spectra for [H-IMI]Cl were experimentally studied in water and methanol. TD‒DFT calculations in water and methanol were employed to investigate the absorption wavelengths (λ), excitation energies (E), and oscillator strengths (f) for the UV-Vis analysis and the major contributions to the electronic transitions. From NBO analysis, the orbitals with the stabilization energy E(2) of 192.15 kcal/mol are π*(C5sbnd C18) as donor NBO and π*(C19sbnd C20) as acceptor NBO. The FT‒IR (4000‒400 cm-1) and FT‒Raman (3500-50 cm-1) spectra have been measured and analyzed. The assignment of bands observed vibrational spectra have been made by comparison of its calculated theoretical vibrational frequencies obtained using the DFT/B3LYP/6‒311++G(d,p) method. The detailed vibrational assignments were performed with the DFT calculation, and the potential energy distribution (PED) of [H-IMI]Cl was obtained by the Vibrational Energy Distribution Analysis 4 (VEDA4) program. The scaled frequencies resulted in good agreement with the observed spectral patterns.

  3. 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.

  4. A Moessbauer spectroscopic study of stannosilicate and ferrisilicate glasses

    International Nuclear Information System (INIS)

    Appleyard, P.G.

    2000-02-01

    Silicate glasses of variable composition, containing tin and iron have been studied using Moessbauer spectroscopy. The glass samples consisted of 3 basic groups; binary stannosilicate glasses, ternary stannosilicate glasses and ternary ferrisilicate glasses. The binary stannosilicate glasses were a simple x SnO + (1-x) SiO 2 composition, with x ranging from 16.5% to 67.7% mole. The ternary stannosilicate glasses followed a nominal compositional range of 0.5 SiO 2 + (0.5-x) SnO + x RO, where RO is modifier oxide. Several series of ternary stannosilicates were manufactured, with each series containing a different modifier type. The modifiers chosen were; group I metal oxides of Li, Na, K and Rb, group II metal oxides of Mg, Ca and Sr and group III metal oxide of Al. Two series of ternary ferrisilicate glasses were manufactured following nominal compositional ranges of (0.7-x) SiO 2 + x Fe 2 O 3 + 0.3 Na 2 O and 0.7 SiO 2 + xFe 2 O 3 + (0.3-x) Na 2 O. In the majority of the stannosilicate glasses, the Sn was shown to exist primarily in the Sn(II) valence state. The Moessbauer centre shift and quadrupole splitting of the Sn(II) were shown to possess a dependence on sample concentration, this being weak in the binary glasses, but large and distinct in the ternary glasses. The isomer shift and quadrupole splitting slowly decreased with increasing modifier concentration in the ternary glasses. The rate of this decrease was proportional to the Z/radius of the modifier ion. Variable temperature experiments on a large selection of the glasses revealed that the Sn(II) isomer shift and quadrupole splitting possessed positive and negative dependencies on temperature respectively. The increase in isomer shift is consistent with the effects of thermal expansion and an increase in pressure at the Sn site. The decrease in quadrupole splitting is also consistent with thermal expansion of the Sn-O bonds. The temperature dependence of the isomer shift was incorporated into the

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2014-02-01

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

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

    International Nuclear Information System (INIS)

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

    2014-01-01

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

  7. Application of spectroscopic methods to the study of ionizing radiation effects in polymers

    International Nuclear Information System (INIS)

    Jimenez P, G.

    1995-01-01

    In general the interaction of ionizing radiation with polymers generates physic-chemical changes. Aiming to quantity these changes, three spectroscopic analytical techniques were used (UV, IR and EPR) and the chemical corrosion technique was used for three DSTN (CR39, Lexan and Makrofol) which were exposed to two radiation types: electrons and gammas. The effects of radiation are compared. Also a correlation between the UV and Vg results in function of dose is presented. The possible causes of the increase in chemical corrosion are discussed. (Author)

  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

    PURPOSE: The aim was to follow hydrate formation of two structurally related drugs, theophylline and caffeine, during wet granulation using fast and nondestructive spectroscopic methods. METHODS: Anhydrous theophylline and caffeine were granulated with purified water. Charge-coupled device (CCD......) 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...

  9. 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 TMG with CT-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.

  10. Binding Studies of Andrographolide with Human serum albumin: Molecular Docking, Chromatographic and Spectroscopic studies.

    Science.gov (United States)

    Godugu, Deepika; Rupula, Karuna; Beedu, Sashidhar Rao

    2018-02-11

    Andrographolide, sourced from Andrographis paniculata, is an established therapeutic agent with variety of pharmacological properties in treatment of various diseases. The present study is designed to evaluate the interaction and binding affinity of andrographolide with HSA by docking and spectral studies. The docking study for screening the interaction of andrographolide with HSA protein was carried out using Auto Dock Vina software and the binding score of andrographolide was -8.7 kcal mol-1 and formed one hydrogen bond with Arg 218 residue of HSA in sub-domains IIA region. The formation of HSA-andrographolide complex was characterized by spectroscopic methods - UV absorption, HPLC, CD and FTIR analysis. The UV spectral analysis revealed a decrease in the absorption peak of HSA due to its interaction with andrographolide. A new peak was observed at retention time 7.45 min by HPLC analysis and the Bmax was found to be 7.5 ± 0.4 mg protein with a Kd value of 1.89 mM, indicating interaction of andrographolide with HSA. The CD spectra results suggested, a marginal decrease in the negative ellipticity without any significant shift in peak, indicating the stabilization of the HSA-andrographolide complex. The FTIR analysis further confirmed, a shift of amide I groups from 1646 to 1637 cm-1 and a peak at 1016 cm-1 in andrographolide, was observed in the complex, indicating the interaction. Copyright© Bentham Science Publishers; For any queries, please email at epub@benthamscience.org.

  11. Studies on the binding behavior of prodigiosin with bovine hemoglobin by multi-spectroscopic techniques

    Science.gov (United States)

    Tang, Jing; Yang, Chao; Zhou, Lin; Ma, Fei; Liu, Shuchao; Wei, Shaohua; Zhou, Jiahong; Zhou, Yanhuai

    2012-10-01

    In this article, the interaction mechanism of prodigiosin (PG) with bovine hemoglobin (BHb) is studied in detail using various spectroscopic technologies. UV-vis absorption and fluorescence spectra demonstrate the interaction process. The Stern-Volmer plot and the time-resolved fluorescence study suggest the quenching mechanism of fluorescence of BHb by PG is a static quenching procedure, and the hydrophobic interactions play a major role in binding of PG to BHb. Furthermore, synchronous fluorescence studies, Fourier transform infrared (FTIR) and circular dichroism (CD) spectra reveal that the conformation of BHb is changed after conjugation with PG.

  12. 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.

  13. 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.

  14. Spectroscopic studies of 2-thenoyltrifluoro acetonate of uranyl salts doped with europium

    International Nuclear Information System (INIS)

    Nakagawa, F.T.; Luiz, J.E.M. de Sa; Felinto, M.C.F.C.; Brito, H.F.; Teotonio, E.E.S.

    2006-01-01

    Uranyl compounds present a great potential as luminescence materials. Some examples of applications are: in laser technology, cathode ray tube, X-rays diagnostic. In this work it was studied the synthesis, characterization and spectroscopic properties study of uranyl 2-thenoyl trifluoroacetonate and uranyl 2- thenoyl trifluoroacetonate doped with europium. The compounds were synthesized and characterized by infrared absorption spectroscopy, thermal analysis, scanning electronic microscopy, and electronic spectroscopy of emission and excitation. The Eu 3+ ion acted as an effective luminescent probe, however the process of energy transfer from UO 2 2+ to Eu 3+ ion has not been efficient. (author)

  15. Mössbauer spectroscopic study of cobalt hexacyanoferrate nanoparticles: Effect of hydrogenation

    Science.gov (United States)

    Kumar, Asheesh; Kanagare, A. B.; Meena, Sher Singh; Banerjee, S.; Kumar, P.; Sudarsan, V.

    2018-04-01

    This paper reports Mössbauer study of cobalt hexacyanoferrate (CoHCF) before and after hydrogenation. The CoHCF was synthesised by chemical precipitation method. The sample was characterized by using various techniques (XRD, TG, EDX and FTIR). The CoHCF paricles show fcc structure. The hydrogen storage property was measured at different temperature. The COHCF shows maximum 0.93 wt% hydrogen storage capacity at 223K. 57Fe Mössbauer spectroscopic study shows the effect of hydrogenation on the electronic structure in terms of electronic charge distribution and volume expansion. Isomer shift and quadrupole splitting values were found to be increased after hydrogenation.

  16. Raman Spectroscopic Studies of YBa2Cu3O7 Coated Conductors

    International Nuclear Information System (INIS)

    Choi, Mi Kyeung; Mnh, Nguyen Van; Bae, J. S.; Jo, William; Yang, In Sang; Ko, Rock Kil; Ha, Hong Soo; Park, Chan

    2005-01-01

    We present results of Raman spectroscopic studies of superconducting YBa 2 Cu 3 O 7 (YBCO) coated conductors. Raman scattering is used to characterize optical phonon modes, oxygen content, c-axis misalignment, and second phases of the YBCO coated conductors at a micro scale. A two-dimensional mapping of Raman spectra with transport properties has been performed to elucidate the effect of local propertied on current path and superconducting phase. The information taken from the local measurement will be useful for optimizing the process condition.

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

    Science.gov (United States)

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

    2014-01-01

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

  18. Spectroscopic techniques in the study of human tissues and their components. Part I: IR spectroscopy.

    Science.gov (United States)

    Olsztyńska-Janus, Sylwia; Szymborska-Małek, Katarzyna; Gąsior-Głogowska, Marlena; Walski, Tomasz; Komorowska, Małgorzata; Witkiewicz, Wojciech; Pezowicz, Celina; Kobielarz, Magdalena; Szotek, Sylwia

    2012-01-01

    Among the currently used methods of monitoring human tissues and their components many types of research are distinguished. These include spectroscopic techniques. The advantage of these techniques is the small amount of sample required, the rapid process of recording the spectra, and most importantly in the case of biological samples - preparation of tissues is not required. In this work, vibrational spectroscopy: ATR-FTIR and Raman spectroscopy will be used. Studies are carried out on tissues: tendons, blood vessels, skin, red blood cells and biological components: amino acids, proteins, DNA, plasma, and deposits.

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

    International Nuclear Information System (INIS)

    Vargas Álvarez, Carlos A.; Kobulnicky, Henry A.; Bradley, David R.; Kannappan, Sheila J.; Norris, Mark A.; Cool, Richard J.; Miller, Brendan P.

    2013-01-01

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

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2013-05-15

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

  1. 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 (T m ) 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 T m titration experiment indicated an increase in T m 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

  2. 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.

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2015-01-22

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

  4. Confirming LBV Candidates Through Variability: A Photometric and Spectroscopic Monitoring Study

    Science.gov (United States)

    Stringfellow, Guy; Gvaramadze, Vasilii

    2013-02-01

    Luminous Blue Variable (LBV) stars represent an extremely rare class of luminous massive stars with high mass loss rates. The paucity ( 12) of confirmed Galactic LBV precludes determining a solid evolutionary connection between LBV and other intermediate (e.g. Ofpe/WN9, WNL) phases in the life of very massive stars. We've been conducting an optical/near-IR spectral survey of a large subset of central stars residing within newly discovered it Spitzer nebulae and have identified over two dozen new candidate LBVs (cLBVs) based on spectral similarity alone; confirming them as bona fide LBVs requires demonstrating 1-3 mag photometric and spectroscopic variability. This marks a significant advancement in the study of massive stars, far outweighing the return from many studies searching for LBVs and WRs the past several decades. Monitoring from semesters 2011B-2012A already has confirmed one new cLBV as a bona fide LBV. We propose to continue optical-IR photometric monitoring of these cLBVS with the 1.3m. Chiron, replacing the RC spectrograph on the 1.5m, now allows high-resolution optical spectroscopic monitoring of bright cLBVs, 11 of which are proposed herein. Spectra are important for understanding the physics driving photometric variability, properties of the wind, and allow analysis of line profiles.

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

    International Nuclear Information System (INIS)

    Gálico, D.A.; Holanda, B.B.C.; Guerra, R.B.; Legendre, A.O.; Rinaldo, D.; Treu-Filho, O.; Bannach, G.

    2014-01-01

    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) 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

  6. Theoretical studies on CH+ ion molecule using configuration interaction method and its spectroscopic properties

    International Nuclear Information System (INIS)

    Machado, F.B.C.

    1985-01-01

    The use of the configuration (CI) method for the calculation of very accurate potential energy curves and dipole moment functions, and then their use in the comprehension of spectroscopic properties of diatomic molecules is presented. The spectroscopic properties of CH + and CD + such as: vibrational levels, spectroscopic constants, averaged dipole moments for all vibrational levels, radiative transition probabilities for emission and absorption, and radiative lifetimes are verificated. (M.J.C.) [pt

  7. A NEAR-INFRARED SPECTROSCOPIC STUDY OF YOUNG FIELD ULTRACOOL DWARFS

    Energy Technology Data Exchange (ETDEWEB)

    Allers, K. N. [Department of Physics and Astronomy, Bucknell University, Lewisburg, PA 17837 (United States); Liu, Michael C., E-mail: k.allers@bucknell.edu [Institute for Astronomy, University of Hawaii, 2680 Woodlawn Drive, Honolulu, HI 96822 (United States)

    2013-08-01

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

  8. Ab initio study of the O4H(+) novel species: spectroscopic fingerprints to aid its observation.

    Science.gov (United States)

    Xavier, F George D; Hernández-Lamoneda, Rámon

    2015-06-28

    A detailed ab initio characterization of the structural, energetic and spectroscopic properties of the novel O4H(+) species is presented. The equilibrium structures and relative energies of all multiplet states have been determined systematically by analyzing static and dynamical correlation effects. The two and three body dissociation processes have been studied and indicate the presence of conical intersections in various states including the ground state. Comparison with available thermochemical data is very good, supporting the applied methodology. The reaction, H3(+) + O4→ O4H(+) + H2, was found to be exothermic ΔH = -19.4 kcal mol(-1) and therefore, it is proposed that the product in the singlet state could be formed in the interstellar medium (ISM) via collision processes. To aid in its laboratory or radioastronomy detection in the interstellar medium we determined spectroscopic fingerprints. It is estimated for the most stable geometry of O4H(+) dipole allowed electronic transitions in the visible region at 429 nm and 666 nm, an intense band at 1745 cm(-1) in the infrared and signals at 40.6, 81.2 and 139.2 GHz in the microwave region at 10, 50 and 150 K respectively, relevant for detection in the ISM.

  9. 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.

  10. Glucose Oxidase Adsorption on Sequential Adsorbed Polyelectrolyte Films Studied by Spectroscopic Techniques

    Science.gov (United States)

    Tristán, Ferdinando; Solís, Araceli; Palestino, Gabriela; Gergely, Csilla; Cuisinier, Frédéric; Pérez, Elías

    2005-04-01

    The adsorption of Glucose Oxidase (GOX) on layers of poly(allylamine hydrochloride) (PAH) and poly(acrylic acid) (PAA) deposited on Sequentially Adsorbed Polyelectrolyte Films (SAPFs) were studied by three different spectroscopic techniques. These techniques are: Optical Wave Light Spectroscopy (OWLS) to measure surface density; Fluorescence Resonance Energy Transfer (FRET) to verify the adsorption of GOX on the surface; and Fourier Transform Infrared Spectroscopy in Attenuated Total Reflection mode (FTIR-HATR) to inspect local structure of polyelectrolytes and GOX. Two positive and two negative polyelectrolytes are used: Cationic poly(ethyleneimine) (PEI) and poly(allylamine hydrochloride) (PAH) and anionic poly(sodium 4-styrene sulfonate) (PSS) and poly(acrylic acid) (PAA). These spectroscopic techniques do not require any labeling for GOX or SAPFs, specifically GOX and PSS are naturally fluorescent and are used as a couple donor-acceptor for the FRET technique. The SAPFs are formed by a (PEI)-(PSS/PAH)2 film followed by (PAA/PAH)n bilayers. GOX is finally deposited on top of SAPFs at different values of n (n=1..5). Our results show that GOX is adsorbed on positive ended SAPFs forming a monolayer. Contrary, GOX adsorption is not observed on negative ended film polyelectrolyte. GOX stability was tested adding a positive and a negative polyelectrolyte after GOX adsorption. Protein is partially removed by PAH and PAA, with lesser force by PAA.

  11. Optical properties of LiGaS2: an ab initio study and spectroscopic ellipsometry measurement

    International Nuclear Information System (INIS)

    Atuchin, V V; Lin, Z S; Isaenko, L I; Lobanov, S I; Kesler, V G; Kruchinin, V N

    2009-01-01

    Electronic and optical properties of lithium thiogallate crystal, LiGaS 2 , have been investigated by both experimental and theoretical methods. The plane-wave pseudopotential method based on DFT theory has been used for band structure calculations. The electronic parameters of Ga 3d orbitals have been corrected by the DFT+U methods to be consistent with those measured with x-ray photoemission spectroscopy. Evolution of optical constants of LiGaS 2 over a wide spectral range was determined by developed first-principles theory and dispersion curves were compared with optical parameters defined by spectroscopic ellipsometry in the photon energy range 1.2-5.0 eV. Good agreement has been achieved between theoretical and experimental results.

  12. Spectroscopic ellipsometry studies of index profile of indium tin oxide films prepared by spray pyrolysis

    Energy Technology Data Exchange (ETDEWEB)

    El Rhaleb, H.; Benamar, E.; Rami, M.; Roger, J.P.; Hakam, A.; Ennaoui, A

    2002-11-30

    Spectroscopic ellipsometry (SE) has proven to be a very powerful diagnostic for thin film characterisation. It was used to determine thin film parameters such as film thickness and optical functions of polycrystalline tin-doped indium oxide (ITO) films deposited by spray pyrol onto Pyrex substrates. Dielectric ITO films often present microstructures which give rise to a variation of the refractive index with the distance from substrate. In this work, it was found that the fit between ellipsometric data and optical models results could be significantly improved when it was assumed that the refractive index of ITO films varied across the upper 60 nm near the film surface. Also, the surface roughness was modelled and compared with that given by the atomic force microscope (AFM)

  13. Spectroscopic ellipsometry studies of index profile of indium tin oxide films prepared by spray pyrolysis

    International Nuclear Information System (INIS)

    El Rhaleb, H.; Benamar, E.; Rami, M.; Roger, J.P.; Hakam, A.; Ennaoui, A.

    2002-01-01

    Spectroscopic ellipsometry (SE) has proven to be a very powerful diagnostic for thin film characterisation. It was used to determine thin film parameters such as film thickness and optical functions of polycrystalline tin-doped indium oxide (ITO) films deposited by spray pyrolysis onto Pyrex substrates. Dielectric ITO films often present microstructures which give rise to a variation of the refractive index with the distance from substrate. In this work, it was found that the fit between ellipsometric data and optical models results could be significantly improved when it was assumed that the refractive index of ITO films varied across the upper 60 nm near the film surface. Also, the surface roughness was modelled and compared with that given by the atomic force microscope (AFM)

  14. Spectroscopic ellipsometry studies of index profile of indium tin oxide films prepared by spray pyrolysis

    Science.gov (United States)

    El Rhaleb, H.; Benamar, E.; Rami, M.; Roger, J. P.; Hakam, A.; Ennaoui, A.

    2002-11-01

    Spectroscopic ellipsometry (SE) has proven to be a very powerful diagnostic for thin film characterisation. It was used to determine thin film parameters such as film thickness and optical functions of polycrystalline tin-doped indium oxide (ITO) films deposited by spray pyrolysis onto Pyrex substrates. Dielectric ITO films often present microstructures which give rise to a variation of the refractive index with the distance from substrate. In this work, it was found that the fit between ellipsometric data and optical models results could be significantly improved when it was assumed that the refractive index of ITO films varied across the upper 60 nm near the film surface. Also, the surface roughness was modelled and compared with that given by the atomic force microscope (AFM).

  15. Online Spectroscopic Study on the Positive and the Negative Electrolytes in Vanadium Redox Flow Batteries

    Directory of Open Access Journals (Sweden)

    Le Liu

    2013-01-01

    Full Text Available Traditional spectroscopic analysis based on the Beer-Lambert law cannot analyze the analyte with high concentration and interference between different compositions, such as the electrolyte in vanadium redox flow batteries (VRBs. Here we propose a new method for online detection of such analytes. We demonstrate experimentally that, by comparing the transmittance spectrum of the analyte with the spectra in a preprepared database using our intensity-corrected correlation coefficient (ICCC algorithm, parameters such as the state of charge (SOC of both the positive and the negative electrolytes in the VRB can be online monitored. This method could monitor the level of the electrolytes imbalance in the VRB, which is useful for further rebalancing the electrolyte and restoring the capacity loss of the VRB. The method also has the potential to be used in the online detection of other chemical reactions, in which the chemical reagents have high concentration and interferences between different compositions.

  16. [Comparative studies of face recognition].

    Science.gov (United States)

    Kawai, Nobuyuki

    2012-07-01

    Every human being is proficient in face recognition. However, the reason for and the manner in which humans have attained such an ability remain unknown. These questions can be best answered-through comparative studies of face recognition in non-human animals. Studies in both primates and non-primates show that not only primates, but also non-primates possess the ability to extract information from their conspecifics and from human experimenters. Neural specialization for face recognition is shared with mammals in distant taxa, suggesting that face recognition evolved earlier than the emergence of mammals. A recent study indicated that a social insect, the golden paper wasp, can distinguish their conspecific faces, whereas a closely related species, which has a less complex social lifestyle with just one queen ruling a nest of underlings, did not show strong face recognition for their conspecifics. Social complexity and the need to differentiate between one another likely led humans to evolve their face recognition abilities.

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

    Science.gov (United States)

    Abo Dena, Ahmed S.; Abdel Gaber, Sara A.

    2017-06-01

    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 1HNMR 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.

  18. In vivo P-31 MR spectroscopic studies of liver in normal adults and cirrhotic patients

    International Nuclear Information System (INIS)

    Ban, N.; Moriyasu, F.; Tamada, T.

    1986-01-01

    The author performed in vivo P-31 MR spectroscopic studies of normal and diseased human liver using an experimental 2.0-T whole-body MR imager. Then normal adults and ten cirrhotic patients in the fasting state were studied. Spatially localized in vivo P-31 MR spectra of human liver were obtained in combination with the use of a surface coil and gradient magnetic field. Six spectral peaks were observed in both groups and were assigned, from left to right, to phosphomonoester, inorganic phosphate, phosophodiester, γ-ATP, α-ATP, and β-ATP, on the basis of the chemical shifts. There were no definite differences between the spectral patterns of normal adults and those of cirrhotic patients in the fasting state

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

    Science.gov (United States)

    Moral, Mónica; García, Gregorio; Peñas, Antonio; Garzón, Andrés; Granadino-Roldán, José M.; Melguizo, Manuel; Fernández-Gómez, Manuel

    2012-10-01

    This work presents a theoretical and spectroscopic study on the electronic and structural properties of the diphenyl-s-tetrazine molecule (Ph2Tz) and some oligomeric derivatives. Ph2Tz 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.

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

    Energy Technology Data Exchange (ETDEWEB)

    Zhou, Xiang; Zhang, Zhenyu [Wuhan University, 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 (China); Liu, Qian; Zheng, Yangheng [University of Chinese Academy of Sciences, School of Physics, Beijing (China); Han, Junbo [Huazhong University of Science and Technology, Wuhan National High Magnetic Field Center, Wuhan (China); Zhang, Xuan; Ding, Yayun; Zhou, Li; Cao, Jun; Wang, Yifang [Chinese Academy of Sciences, Institute of High Energy Physics, Beijing (China)

    2015-11-15

    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. (orig.)

  1. 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.

  2. Defect study in ZnO related structures-A multi-spectroscopic approach

    International Nuclear Information System (INIS)

    Ling, C.C.; Cheung, C.K.; Gu, Q.L.; Dai, X.M.; Xu, S.J.; Zhu, C.Y.; Luo, J.M.; Zhu, C.Y.; Tam, K.H.; Djurisic, A.B.; Beling, C.D.; Fung, S.; Lu, L.W.; Brauer, G.; Anwand, W.; Skorupa, W.; Ong, H.C.

    2008-01-01

    ZnO has attracted a great deal of attention in recent years because of its potential applications for fabricating optoelectronic devices. Using a multi-spectroscopic approach including positron annihilation spectroscopy (PAS), deep level transient spectroscopy (DLTS), photoluminescence (PL) and X-ray photoelectron spectroscopy (XPS), we have studied the two observed phenomena from ZnO related structures. They namely included the H 2 O 2 pre-treatment induced ohmic to rectifying contact conversion on Au/n-ZnO contact and the p-type doping by nitrogen ion implantation. The aim of the studies was to offering comprehensive views as to how the defects influenced the structures electrical and optical properties of the structures. It was also shown that PAS measurement using the monoenergetic positron beam could offer valuable information of vacancy type defects in the vertical ZnO nanorod array structure

  3. Defect study in ZnO related structures-A multi-spectroscopic approach

    Energy Technology Data Exchange (ETDEWEB)

    Ling, C.C. [Department of Physics, The University of Hong Kong, Pokfulam Road, Hong Kong (China)], E-mail: ccling@hku.hk; Cheung, C.K.; Gu, Q.L.; Dai, X.M.; Xu, S.J.; Zhu, C.Y.; Luo, J.M.; Zhu, C.Y.; Tam, K.H.; Djurisic, A.B.; Beling, C.D.; Fung, S.; Lu, L.W. [Department of Physics, The University of Hong Kong, Pokfulam Road, Hong Kong (China); Brauer, G.; Anwand, W.; Skorupa, W. [Institut fuer Ionenstrahlphysik und Materialforschung, Forschungszentrum Dresden-Rossendorf, Postfach 510119, D-01314 Dresden (Germany); Ong, H.C. [Department of Physics, Chinese University of Hong Kong, Shatin, Hong Kong (China)

    2008-10-31

    ZnO has attracted a great deal of attention in recent years because of its potential applications for fabricating optoelectronic devices. Using a multi-spectroscopic approach including positron annihilation spectroscopy (PAS), deep level transient spectroscopy (DLTS), photoluminescence (PL) and X-ray photoelectron spectroscopy (XPS), we have studied the two observed phenomena from ZnO related structures. They namely included the H{sub 2}O{sub 2} pre-treatment induced ohmic to rectifying contact conversion on Au/n-ZnO contact and the p-type doping by nitrogen ion implantation. The aim of the studies was to offering comprehensive views as to how the defects influenced the structures electrical and optical properties of the structures. It was also shown that PAS measurement using the monoenergetic positron beam could offer valuable information of vacancy type defects in the vertical ZnO nanorod array structure.

  4. Defect study in ZnO related structures—A multi-spectroscopic approach

    Science.gov (United States)

    Ling, C. C.; Cheung, C. K.; Gu, Q. L.; Dai, X. M.; Xu, S. J.; Zhu, C. Y.; Luo, J. M.; Zhu, C. Y.; Tam, K. H.; Djurišić, A. B.; Beling, C. D.; Fung, S.; Lu, L. W.; Brauer, G.; Anwand, W.; Skorupa, W.; Ong, H. C.

    2008-10-01

    ZnO has attracted a great deal of attention in recent years because of its potential applications for fabricating optoelectronic devices. Using a multi-spectroscopic approach including positron annihilation spectroscopy (PAS), deep level transient spectroscopy (DLTS), photoluminescence (PL) and X-ray photoelectron spectroscopy (XPS), we have studied the two observed phenomena from ZnO related structures. They namely included the H 2O 2 pre-treatment induced ohmic to rectifying contact conversion on Au/ n-ZnO contact and the p-type doping by nitrogen ion implantation. The aim of the studies was to offering comprehensive views as to how the defects influenced the structures electrical and optical properties of the structures. It was also shown that PAS measurement using the monoenergetic positron beam could offer valuable information of vacancy type defects in the vertical ZnO nanorod array structure.

  5. Structure dependent hydrophobic and hydrophilic interactions between nickel(II) Schiff base complexes and serum albumins: Spectroscopic and docking studies

    Energy Technology Data Exchange (ETDEWEB)

    Koley Seth, Banabithi; Ray, Aurkie; Banerjee, Mousumi; Bhattacharyya, Teerna [Chemical Sciences Division, Saha Institute of Nuclear Physics, 1/AF Bidhannagar, Kolkata 700064 (India); Bhattacharyya, Dhananjay [Computational Sciences Division, Saha Institute of Nuclear Physics, 1/AF Bidhannagar, Kolkata 700064 (India); Basu, Samita, E-mail: samita.basu@saha.ac.in [Chemical Sciences Division, Saha Institute of Nuclear Physics, 1/AF Bidhannagar, Kolkata 700064 (India)

    2016-03-15

    A systematic and comparative binding study between serum-albumins (SA) and a series of monomeric nickel(II)-Schiff-base-complexes (NSCs), which might be imperative to investigate the function of SA behind nickel allergy, has been carried out through docking and different spectroscopic techniques. The initial docking studies indicate structure-dependent selective hydrophobic and hydrophilic interactions. The pyridine and phenyl containing NSCs, which are more aromatic, show better π–π staking compared to pyrrole one. Again all the NSCs bind with BSA though amino acid residues of IB domain affecting local environment of the Trp-134 surrounded by both hydrophobic and hydrophilic residues instead of the hydrophobically buried Trp-212. In HSA the hydophobically buried Trp-214 is influenced by NSCs. The experimental results nicely support the docking outcomes. The changes in Gibbs free energy, binding affinity and the nature of hydrophilic/hydrophobic interactions of NSC–SA systems indicate greater accessibility of N{sub 2}O{sub 2} donor set complex compared to N{sub 4} one towards SA. Quantum chemical structure optimizations support the better planarity of NSC with N{sub 2}O{sub 2} which provides better binding. Therefore the structural variation of N{sub 2}O{sub 2} donor set complexes becomes much more useful compared to N{sub 4} one to search out the most compatible NSC towards SAs.

  6. Potential curves and spectroscopic study of the electronic states of the molecular ion LiCs+

    International Nuclear Information System (INIS)

    Moughrabi, A.; Korek, M.; Allouche, A.R.

    2004-01-01

    Full text.Due to a very accurate high-resolution techniques and to the spectacular developments in ultracold alkali atom trapping developments which are at the root of photo association spectroscopy there has been a renewed interest on the spectroscopic study of alkali dimers. The existence of new experimental data on these species has stimulated theoretical approaches, necessary to provide predictions accurate enough to be useful for interpretation and evenly for guidance of experiments. With the aim of improving the accuracy of predictions we will perform a theoretical study of the electronic structure of the molecular ion LiCs + , using a method mainly in the way by which core-valence effects are taken into account. To investigate the electronic structure of LiCs + we will use the package CIPSI (Configuration Interaction by Perturbation of a multiconfiguration wave function Selected Interactively) of the Laboratoire de Physique Quantique (Toulouse, France). The atoms Li and Cs will be treated through non-empirical effective one electron core potentials of Durand and Barthelat type. Molecular orbitals for LiCs + will be derived from Self Consistent Field Calculations (SCF) and full valence Configuration Interaction (IC) calculations. A core-core interaction more elaborated than the usual approximation 1/R will be taken into account as the sum of an exponential repulsive term plus a long range dispersion term approximated by the well known London formula. Potential energy calculations will be performed for different molecular states, for numerous values of the inter-nuclear distance R in a wide range. Spectroscopic constants have been derived for the bound states with a regular shape A ro vibrational study have been performed for the ground states with a calculation of the rotational and centrifugal distortion constants. A calculation for the transition dipole moment and matrix elements have been done for the bound states

  7. Optical properties of gold island films-a spectroscopic ellipsometry study

    Energy Technology Data Exchange (ETDEWEB)

    Loncaric, Martin, E-mail: mloncaric@irb.hr; Sancho-Parramon, Jordi; Zorc, Hrvoje

    2011-02-28

    Metal island films of noble metals are obtained by deposition on glass substrates during the first stage of evaporation process when supported metal nanoparticles are formed. These films show unique optical properties, owing to the localized surface plasmon resonance of free electrons in metal nanoparticles. In the present work we study the optical properties of gold metal island films deposited on glass substrates with different mass thicknesses at different substrate temperatures. The optical characterization is performed by spectroscopic ellipsometry at different angles of incidence and transmittance measurements at normal incidence in the same point of the sample. Fitting of the ellipsometric data allows determining the effective optical constants and thickness of the island film. A multiple oscillator approach was used to successfully represent the dispersion of the effective optical constants of the films.

  8. Phosphorus-31 nuclear magnetic resonance spectroscopic study of the canine pancreas: applications to acute alcoholic pancreatitis

    International Nuclear Information System (INIS)

    Janes, N.; Clemens, J.A.; Glickson, J.D.; Cameron, J.L.

    1988-01-01

    The first nuclear magnetic resonance spectroscopic study of the canine pancreas is described. Both in-vivo, ex-vivo protocols and NMR observables are discussed. The stability of the ex-vivo preparation based on the NMR observables is established for at least four hours. The spectra obtained from the in-vivo and ex-vivo preparations exhibited similar metabolite ratios, further validating the model. Metabolite levels were unchanged by a 50% increase in perfusion rate. Only trace amounts of phosphocreatine were observed either in the intact gland or in extracts. Acute alcoholic pancreatitis was mimicked by free fatty acid infusion. Injury resulted in hyperamylasemia, edema (weight gain), increased hematocrit and perfusion pressure, and depressed levels of high energy phosphates

  9. Spectroscopic study of plasma produced with a heavy ion maxilac beam

    International Nuclear Information System (INIS)

    Belyaev, G.E.; Golubev, A.A.; Sharkov, B.Y.; Mahrt-Olt, K.; Hoffmann, D.H.H.

    1992-01-01

    Spectroscopic study of plasma produced through bombardment of the 1 x 3 mm 2 area on the surface of a solid Mg target with Kr + ions is carried out. Spectral lines of Mg I and Mg II ions were observed in the visible range (200-600 nm). The plasma parameters N e 1.4·10 17 cm -3 and T e = 0.8 eV are calculated from electron impact broadening of the 4f-3d line of MgII and from the ratio of intensities for the 4f-3d and 4s-3p lines of Mg II. The ionic composition of the plasma is determined. The detected X-ray emission is shown to be the characteristic emission of the target. (author)

  10. Spectroscopic study of S = -2 hypernuclei with a new spectrometer S-2S

    International Nuclear Information System (INIS)

    Kanatsuki, Shunsuke; Amano, Nobuaki; Ekawa, Hiroyuki

    2015-01-01

    A spectroscopic study of Ξ hypernucleus is planned to carry out in the J-PARC E05 experiment at J-PARC K1.8 beam line. We aim to observe bound state peaks of Ξ hypernucleus through the "1"2C(K"-, K"+) reaction with an energy resolution of better than 2 MeV. For this experiment, we are constructing a new spectrometer to analyze the scattered K"+ momentum precisely. Construction of the magnets will be completed by the end of JFY2014, and most parts of detectors are almost ready. The plan of the experiment and the design and status of the new spectrometer are presented. (author)

  11. Biophysical influence of coumarin 35 on bovine serum albumin: Spectroscopic study

    Science.gov (United States)

    Bayraktutan, Tuğba; Onganer, Yavuz

    2017-01-01

    The binding mechanism and protein-fluorescence probe interactions between bovine serum albumin (BSA) and coumarin 35 (C35) was investigated by using UV-Vis absorption and fluorescence spectroscopies since they remain major research topics in biophysics. The spectroscopic data indicated that a fluorescence quenching process for BSA-C35 system was occurred. The fluorescence quenching processes were analyzed using Stern-Volmer method. In this regard, Stern-Volmer quenching constants (KSV) and binding constants were calculated at different temperatures. The distance r between BSA (donor) and C35 (acceptor) was determined by exploiting fluorescence resonance energy transfer (FRET) method. Synchronous fluorescence spectra were also studied to observe information about conformational changes. Moreover, thermodynamics parameters were calculated for better understanding of interactions and conformational changes of the system.

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

    International Nuclear Information System (INIS)

    Chang, J.-K.; Hsu, C.-C.; Liu, S.-Y.; Wu, C.-I.; Gharib, M.; Yeh, N.-C.

    2016-01-01

    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_2O 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.

  13. 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.

  14. 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.

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

    Science.gov (United States)

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

    2015-05-01

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

  16. 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)

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

    International Nuclear Information System (INIS)

    Moon, Cheol Joo; Kim, Eun Bin; Min, Ahreum; Ahn, Ahreum; Seong, Yeon Guk; Choi, Myong Yong

    2016-01-01

    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

  18. SPECTROSCOPIC STUDY OF THE N159/N160 COMPLEX IN THE LARGE MAGELLANIC CLOUD

    International Nuclear Information System (INIS)

    Farina, Cecilia; Bosch, Guillermo L.; Morrell, Nidia I.; Barba, Rodolfo H.; Walborn, Nolan R.

    2009-01-01

    We present a spectroscopic study of the N159/N160 massive star-forming region south of 30 Doradus in the Large Magellanic Cloud, classifying a total of 189 stars in the field of the complex. Most of them belong to O and early B spectral classes; we have also found some uncommon and very interesting spectra, including members of the Onfp class, a Be P Cygni star, and some possible multiple systems. Using spectral types as broad indicators of evolutionary stages, we considered the evolutionary status of the region as a whole. We infer that massive stars at different evolutionary stages are present throughout the region, favoring the idea of a common time for the origin of recent star formation in the N159/N160 complex as a whole, while sequential star formation at different rates is probably present in several subregions.

  19. NMR spectroscopic studies of intrinsically disordered proteins at near-physiological conditions

    International Nuclear Information System (INIS)

    Gil, S.; Kummerle, S.; Hosek, T.; Pierattelli, R.; Felli, I.C.; Solyom, Z.; Brutscher, B.

    2013-01-01

    We have shown here that 13 C-start 13 -C detected experiments do not suffer from fast hydrogen exchange between amide and solvent protons in IDP samples studied at close to physiological conditions, thus enabling us to recover information that would be difficult or even impossible to obtain through amide 1 H-detected experiments. Furthermore, in favourable cases the fast hydrogen exchange rates can even be turned into a spectroscopic advantage. By combining longitudinal 1 H relaxation optimized BEST-type techniques with 13 C-direct detection pulse schemes, important sensitivity improvements can be achieved, and experimental times can be significantly reduced. This opens up new applications for monitoring chemical shift changes in IDPs upon interaction to a binding partner, chemical modification, or by changing the environment, under sample conditions that were inaccessible by conventional techniques. (authors)

  20. 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.

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

    DEFF Research Database (Denmark)

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

    2015-01-01

    Dichroism (CD) spectroscopy. The zeta potentials of the proteins were also measured to provide information on the role of electrostatic forces in the interaction. The ratio between BLG and BSM was 1:1, and pH was adjusted to 3.0, 5.0 and 7.4 at room temperature. These spectroscopic results suggested......The structural changes occurring during the interaction between β-lactoglobulin (BLG), the major whey protein, and bovine submaxillary mucin (BSM), a major salivary protein, were studied using high and low field Nuclear Magnetic Resonance (NMR), Dynamic Light Scattering (DLS), and Circular...... in the BLG–BSM mixtures for water–protein interaction after aggregation of the two proteins....

  2. Spectroscopic study of plasma produced with a heavy ion maxilac beam

    Energy Technology Data Exchange (ETDEWEB)

    Belyaev, G.E.; Golubev, A.A.; Sharkov, B.Y. (Gosudarstvennyj Komitet po Ispol' zovaniyu Atomnoj Ehnergii SSSR, Moscow (Russian Federation). Inst. Teoreticheskoj i Ehksperimental' noj Fiziki); Bryunetkin, B.A.; Skobelev, I.Y.; Faenov, A.Y. (Nauchno-Proizvostvennoe Ob' ' edinenie VNIIFTRI, Mendeleevo (Russian Federation)); Mahrt-Olt, K.; Hoffmann, D.H.H. (Gesellschaft fuer Schwerionenforschung mbH, Darmstadt (Germany))

    1992-01-01

    Spectroscopic study of plasma produced through bombardment of the 1 x 3 mm[sup 2] area on the surface of a solid Mg target with Kr[sup +] ions is carried out. Spectral lines of Mg I and Mg II ions were observed in the visible range (200-600 nm). The plasma parameters N[sub e] 1.4[center dot]10[sup 17] cm [sup -3] and T[sub e] = 0.8 eV are calculated from electron impact broadening of the 4f-3d line of MgII and from the ratio of intensities for the 4f-3d and 4s-3p lines of Mg II. The ionic composition of the plasma is determined. The detected X-ray emission is shown to be the characteristic emission of the target. (author).

  3. Comparative investigation on the spectroscopic properties of Pr3+-doped boro-phosphate, boro-germo-silicate and tellurite glasses

    Science.gov (United States)

    Zhang, Liaolin; Dong, Guoping; Peng, Mingying; Qiu, Jianrong

    We report on the spectroscopic properties of Pr3+-doped boro-phosphate, boro-germo-silicate and tellurite glasses. The stimulated absorption and emission cross sections were estimated. Only one emission at 596 nm and 605 nm is observed in Pr3+-doped boro-phosphate and boro-germo-silicate glasses, respectively, while three emissions at 605 nm, 612 nm and 645 nm are observed in Pr3+-doped tellurite glass when excited at 467 nm. The fluorescence lifetime at 600 nm in Pr3+-doped boro-phosphate, boro-germo-silicate and tellurite glasses is 137 μs, 73 μs and 51 μs, respectively. The emissions from Pr3+-doped boro-phosphate, boro-germo-silicate and tellurite glasses show different decay behaviors and can be well explained by multiphonon relaxation theory.

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

    Energy Technology Data Exchange (ETDEWEB)

    Kundu, Pronab; Chattopadhyay, Nitin, E-mail: nitin.chattopadhyay@yahoo.com [Department of Chemistry, Jadavpur University, Kolkata 700 032 (India)

    2016-06-21

    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, LN{sub 2}) 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{sup ∗} or the ππ{sup ∗} absorption band, respectively. Together with the fluorescence bands, the LN{sub 2} 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{sup ∗∗} 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 S{sub 1} and the T{sub 1} 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 (S{sub 2}) state. This is ascribed to the proximity of the minimum of the PEC of the S{sub 2} state and the hill-top of the PEC of the S{sub 1} state.

  5. Sex work: a comparative study.

    Science.gov (United States)

    McCarthy, Bill; Benoit, Cecilia; Jansson, Mikael

    2014-10-01

    Explanations of adult involvement in sex work typically adopt one of two approaches. One perspective highlights a variety of negative experiences in childhood and adolescence, including physical and sexual abuse, family instability, poverty, associations with "pimps" and other exploiters, homelessness, and drug use. An alternative account recognizes that some of these factors may be involved, but underscores the contribution of more immediate circumstances, such as current economic needs, human capital, and employment opportunities. Prior research offers a limited assessment of these contrasting claims: most studies have focused exclusively on people working in the sex industry and they have not assessed the independent effects of life course variables central to these two perspectives. We add to this literature with an analysis that drew on insights from life course and life-span development theories and considered the contributions of factors from childhood, adolescence, and adulthood. Our comparative approach examined predictors of employment in sex work relative to two other low-income service or care work occupations: food and beverage serving and barbering and hairstyling. Using data from a study of almost 600 workers from two cities, one in Canada and the other in the United States, we found that both immediate circumstances and negative experiences from early life are related to current sex work involvement: childhood poverty, abuse, and family instability were independently associated with adult sex work, as were limited education and employment experience, adult drug use, and marital status.

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

    Science.gov (United States)

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

    2016-11-01

    Interaction of CT DNA with Rhodamine 6G (R6G) has been studied using molecular docking, electrochemical, spectroscopic and thermodynamic methods. From the study, it was illustrated that Rhodamine 6G binds to the minor groove of CT DNA. The binding was cooperative in nature. Circular voltametric study showed significant change in peak current and peak potential due to complexation. All the studies showed that the binding constant was in the order of 10 6 M -1 . Circular dichroic spectra showed significant conformational change on binding and DNA unwind during binding. Thermodynamic study showed that binding was favored by negative enthalpy and positive entropy change. From thermodynamic study it was also observed that several positive and negative free energies played significant role during binding and the unfavorable conformational free energy change was overcame by highly negative hydrophobic and salt dependent free energy changes. The experimental results were further validated using molecular docking study and the effect of structure on binding has been studied theoretically. From docking study it was found that the hydrophobic interaction and hydrogen bonds played a significant role during binding. The dye was absorbed by cell and this phenomenon was studied using fluorescent microscope. Cell survivability test showed that the dye active against Human Breast Cancer cells MDA-MB 468. ROS study showed that the activity is due to the production of reactive oxygen. Copyright © 2016 Elsevier B.V. All rights reserved.

  7. 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.

  8. Changes in NAA and lactate following ischemic stroke: a serial MR spectroscopic imaging study.

    Science.gov (United States)

    Muñoz Maniega, S; Cvoro, V; Chappell, F M; Armitage, P A; Marshall, I; Bastin, M E; Wardlaw, J M

    2008-12-09

    Although much tissue damage may occur within the first few hours of ischemic stroke, the duration of tissue injury is not well defined. We assessed the temporal pattern of neuronal loss and ischemia after ischemic stroke using magnetic resonance spectroscopic imaging (MRSI) and diffusion-weighted imaging (DWI). We measured N-acetylaspartate (NAA) and lactate in 51 patients with acute ischemic stroke at five time points, from admission to 3 months, in voxels classified as normal, possibly or definitely abnormal (ischemic) according to the appearance of the stroke lesion on the admission DWI. We compared changes in NAA and lactate in different voxel classes using linear mixed models. NAA was significantly reduced from admission in definitely and possibly abnormal (p < 0.01) compared to contralateral normal voxels, reaching a nadir by 2 weeks and remaining reduced at 3 months. Lactate was significantly increased in definitely and possibly abnormal voxels (p < 0.01) during the first 5 days, falling to normal at 2 weeks, rising again later in these voxels. The progressive fall in N-acetylaspartate suggests that some additional neuronal death may continue beyond the first few hours for up to 2 weeks or longer. The mechanism is unclear but, if correct, then it is possible that interventions to limit this ongoing subacute tissue damage might add to the benefit of hyperacute treatment, making further improvements in outcome possible.

  9. Structure-function relationship of viral coat proteins : a site-directed spectroscopic study of M13 coat protein

    NARCIS (Netherlands)

    Stopar, D.

    1997-01-01

    This thesis describes the results of a spectroscopic study of the major coat protein of bacteriophage M13. During the infection process this protein is incorporated into the cytoplasmic membrane of Escherichia coli host cells. To specifically monitor the local structural changes

  10. ATR-IR spectroscopic cell for in situ studies at solid-liquid interface at elevated temperatures and pressures

    NARCIS (Netherlands)

    Koichumanova, Kamila; Visan, Aura; Geerdink, Bert; Lammertink, Rob G.H.; Mojet, Barbara; Seshan, Kulathuiyer; Lefferts, Leonardus

    2017-01-01

    An in situ ATR-IR spectroscopic cell suitable for studies at solid-liquid interface is described including the design and experimental details in continuous flow mode at elevated temperatures (230 °C) and pressures (30 bar). The design parameters considered include the cell geometry, the procedure

  11. 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.

  12. Electrochemical and Spectroscopic Study of Mononuclear Ruthenium Water Oxidation Catalysts: A Combined Experimental and Theoretical Investigation

    KAUST Repository

    de Ruiter, J. M.; Purchase, R. L.; Monti, A.; van der Ham, C. J. M.; Gullo, M. P.; Joya, K. S.; D'Angelantonio, M.; Barbieri, A.; Hetterscheid, D. G. H.; de Groot, H. J. M.; Buda, F.

    2016-01-01

    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

  13. A spectroscopic study of absorption and emission features of interstellar dust components

    International Nuclear Information System (INIS)

    Zwet, G.P. van der.

    1986-01-01

    The spectroscopic properties of silicate interstellar dust grains are the subject of this thesis. The process of accretion and photolysis is simulated in the laboratory by condensing mixtures of gases onto a cold substrate (T ∼ 12 K) in a vacuum chamber and photolyzing these mixtures with a vacuum ultraviolet source. Alternatively, the gas mixtures may be passed through a microwave discharge first, before deposition. The spectroscopic properties of the ices are investigated using ultraviolet, visible and infrared spectroscopy. (Auth.)

  14. Spectroscopic study of the microbial community in chemocline zones of relic meromictic lakes separating from the White Sea

    Science.gov (United States)

    Kharcheva, Anastasia V.; Krasnova, Elena D.; Voronov, Dmitry A.; Patsaeva, Svetlana V.

    2015-03-01

    As a result of a recent years study on the Karelia shore of the White Sea more than ten relict lakes in different stages of separation from the sea have been discovered. Five of them are located close to the Nikolai Pertsov White Sea Biological Station of Moscow State University. Such separated lakes are interesting to explore for their firm vertical stratification. Water layers differ not only by temperature, salinity and other physic and chemical characteristics and optical properties, but also by ibhabiting microorganisms and by the quality of dissolved organic matter. To study phototropic organisms in water sampled from different depths we used spectroscopic techniques. Identification of the main bands in the absorption and fluorescence spectra showed that there are two main groups of photosynthetic organisms in the redox zone (chemocline): unicellular algae containing chlorophyll a and green sulfur bacteria with bacteriochlorophylls c, d, e. Spectral data were compared with physical and chemical characteristics of the water layer (temperature, salinity, pH, dissolved oxygen and sunlight illumination at certain depth). It gave an opportunity to compare vertical profiles of oxygen and hydrogen sulphide concentration with the number and distribution of oxygenic and anoxygenic phototrophic microorganisms. Maximum abundance of both algae and green sulfur bacteria were achieved within the redox zone. Typical thickness of the layer with the highest concentration of microorganisms did not exceed 10-20 cm.

  15. Comparative study Beamnrc VS Pinnacle

    International Nuclear Information System (INIS)

    Moreno Reyes, J. C.; Macias Jaen, J.; Jimenez Ortega, E.

    2013-01-01

    Has been developed in JAVA a software application called JJGAMMA, capable of manipulating the environment BEAMNRC and Pinnacle output formats 3 , comfortable, fast and accurately. As particular application you can use to compare dose distributions (plans for treatments, checking fields for modeling and clinical accelerators Commissioner) using, as objective criteria, function or Gamma index. (Author)

  16. Paracetamol suppositories: a comparative study.

    Science.gov (United States)

    Cullen, S; Kenny, D; Ward, O C; Sabra, K

    1989-01-01

    Paracetamol suppositories in two different bases were given to children who had fever after operations. Plasma concentrations and the effect on temperature were compared. There was a significant correlation between peak plasma concentrations and maximum drop in temperature. A lipophilic base produced better results than a hydrophilic base. PMID:2817936

  17. Paracetamol suppositories: a comparative study.

    OpenAIRE

    Cullen, S; Kenny, D; Ward, O C; Sabra, K

    1989-01-01

    Paracetamol suppositories in two different bases were given to children who had fever after operations. Plasma concentrations and the effect on temperature were compared. There was a significant correlation between peak plasma concentrations and maximum drop in temperature. A lipophilic base produced better results than a hydrophilic base.

  18. Applications of structural and spectroscopic techniques to the experimental and theoretical study of new luminescent materials

    International Nuclear Information System (INIS)

    Navarro Ahumada, Gustavo Adolfo

    2001-01-01

    This thesis discusses the general problem of the radiation-matter interaction in the case of a family of crystals known as elpasolites, which belong to the spatial group FM3M(O 5 H ). These systems present complications, from a theoretical as well as experimental point of view. The study was carried out in stoichiometric elpasolite type systems, characterized by empirical formulas of the general type Cs2NaLnCl 6 where Ln is a lanthanide of the first series of internal transition with electronic configurations for the trivalent state (Ln +3 ) of the form ∫ 1 → ∫ 13 . An analysis of the atomic spectra for these gaseous phase ions shows a diversity of permitted states, due to relativistic and non relativistic effects. Systems with positive trivalent lanthanide ions of the form Dy 3+ (∫ 9 ), Ho 3+ (∫ 10 ) y Er 3+ (∫ 11 ) have been selected at the level of the stoichiometric elpasolites and are characterized by complex energetic spectra. A careful experimental study of the emission states suggests that the elpasolite of Er 3+ is interesting, and its study is very relevant. The assignments and identifications of the peaks, during absorption as well as during emission, are more precise for the configuration Er 3+ , and careful studies show that fluorescence between terminal states with the rule of selection for the total orbital angular momentum:ΔJ = 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 ΔJ = 4 (electric hexadecapole) and ΔJ = 2 (electric cuadrupole). The laboratory tests made, include synthesis by solid state reactions of Dy 3+ and Ho 3+ , type elpasolites, structural characterization

  19. Spectroscopic studies of Eu(III) Keggin's and Dawson's polyoxotungstates substituted by acetato and oxalato ligands

    International Nuclear Information System (INIS)

    But, Slawomir; Lis, Stefan

    2008-01-01

    Eu(III) Keggin's and Dawson's type of polyoxometalates (POM) complexes were synthesized and spectroscopically characterized. This work presents results obtained for chosen hybrids of acetato K 12 [{Eu(SiMo x W 11-x O 39 )(H 2 O)} 2 (CH 3 COO) 2 ].nH 2 O, K 16 [{Eu(CH 3 COO)(H 2 O) 2 (P 2 W 17 O 61 )} 2 ].nH 2 O and oxalato (NH 4 ) 29 K 5 [{Eu(P 2 W 17 O 61 )} 4 (C 2 O 4 ) 3 (H 2 O) 4 ].nH 2 O, where x = 0, 1. The solid state compositions of the hybrids were characterized by using elemental and ICP-AES analysis, derivatography and FTIR spectroscopy. Luminescence characteristics (intensity, quantum yields, luminescence lifetimes and excitation spectra in the range of the 5 D 0 7 F 0 transition) of the synthesized Eu(III) acetato and oxalato complexes were determined in the solid phase and in solution, and they were compared to their parent Eu(III):POM complexes of 1:1 stoichiometry (ML)

  20. 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.

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2016-05-23

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

  2. 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.

  3. 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.

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

    International Nuclear Information System (INIS)

    Moral, Mónica; García, Gregorio; Peñas, Antonio; Garzón, Andrés; Granadino-Roldán, José M.; Melguizo, Manuel; Fernández-Gómez, Manuel

    2012-01-01

    Highlights: ► We study properties of Ph 2 Tz and (PhTz) n Ph as candidates for organic electronics. ► The synthesis of Ph 2 Tz was performed through a modified Pinner-type reaction. ► IR/Raman spectra allowed to conclude that Ph 2 Tz is nearly planar in liquid phase. ► Electronic structure was studied by UV–Vis/TD-DFT methods in different solvents. ► Bandgap, E 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 2 Tz) and some oligomeric derivatives. Ph 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.

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

    International Nuclear Information System (INIS)

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

    2010-01-01

    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.

  6. 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.

  7. An integrated spectroscopic approach for the non-invasive study of modern art materials and techniques

    Science.gov (United States)

    Rosi, F.; Miliani, C.; Clementi, C.; Kahrim, K.; Presciutti, F.; Vagnini, M.; Manuali, V.; Daveri, A.; Cartechini, L.; Brunetti, B. G.; Sgamellotti, A.

    2010-09-01

    A non-invasive study has been carried out on 18 paintings by Alberto Burri (1915-1995), one of Italy’s most important contemporary painters. The study aims to demonstrate the appropriate and suitable use of portable non-invasive instrumentation for the characterization of materials and techniques found in works dating from 1948 to 1975 belonging to the Albizzini Collection. Sampling of any kind has been forbidden, in order to maintain the integrity of the paintings. Furthermore, the material heterogeneity of each single artwork could potentially result in a poorly representative sampling campaign. Therefore, a non-invasive and in situ analytical approach has been deemed mandatory, notwithstanding the complexity of modern materials and challenging data interpretation. It is the non-invasive nature of the study that has allowed for the acquisition of vast spectral data (a total of about 650 spectra including XRF, mid and near FTIR, micro-Raman and UV-vis absorption and emission spectroscopies). In order to better handle and to extrapolate the most meaningful information from these data, a statistical multivariate analysis, namely principal component analysis (PCA), has been applied to the spectral results. In particular, the possibility of combining elemental and molecular information has been explored by uniting XRF and infrared spectra in one PCA dataset. The combination of complementary spectroscopic techniques has allowed for the characterization of both inorganic and organic pigments, extenders, fillers, and binders employed by Alberto Burri.

  8. Raman spectroscopic study of keratin 8 knockdown oral squamous cell carcinoma derived cells

    Science.gov (United States)

    Singh, S. P.; Alam, Hunain; Dmello, Crismita; Vaidya, Milind M.; Krishna, C. Murali

    2012-03-01

    Keratins are one of most widely used markers for oral cancers. Keratin 8 and 18 are expressed in simple epithelia and perform both mechanical and regulatory functions. Their expression are not seen in normal oral tissues but are often expressed in oral squamous cell carcinoma. Aberrant expression of keratins 8 and 18 is most common change in human oral cancer. Optical-spectroscopic methods are sensitive to biochemical changes and being projected as novel diagnostic tools for cancer diagnosis. Aim of this study was to evaluate potentials of Raman spectroscopy in detecting minor changes associated with differential level of keratin expression in tongue-cancer-derived AW13516 cells. Knockdown clones for K8 were generated and synchronized by growing under serum-free conditions. Cell pellets of three independent experiments in duplicate were used for recording Raman spectra with fiberoptic-probe coupled HE-785 Raman-instrument. A total of 123 and 96 spectra from knockdown clones and vector controls respectively in 1200-1800 cm-1 region were successfully utilized for classification using LDA. Two separate clusters with classification-efficiency of ~95% were obtained. Leave-one-out cross-validation yielded ~63% efficiency. Findings of the study demonstrate the potentials of Raman spectroscopy in detecting even subtle changes such as variations in keratin expression levels. Future studies towards identifying Raman signals from keratin in oral cells can help in precise cancer diagnosis.

  9. 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.

  10. Spectroscopic approaches to study DNA damage induced in genome exposed to ionizing radiation and its enzymatic repair

    International Nuclear Information System (INIS)

    Yokoya, Akinari; Fujii, Kentaro; Oka, Toshitaka; Watanabe, Ritsuko

    2012-01-01

    Recent progress on spectroscopic study on physicochemical process of DNA damage induction will be reported. It has been predicted by computer track simulation studies that complex DNA damage, so called clustered DNA damage sites, is produced along the tack particularly of high Linear Energy Transfer (LET) ions. The clustered DNA damage, consisting of two or more isolated lesions such as single strand breaks or nucleobase lesions, is thought to compromise DNA repair enzymes. We have revealed that the nucleobase lesions produced by He 2+ ion impact to simple model DNA (plasmid) are hardly processed by base excision repair enzymes (E. coli DNA glycosylases). Using the third generation synchrotron radiation facility (SPring-8), we have studied unpaired electron species or desorbed ions as intermediates of DNA damage using an EPR apparatus or mass spectrometer installed in the soft X-ray beamline in SPring-8. These aspects are compared with the yields of final products of single- and double-strand breaks and base lesions revealed biochemical techniques. Models of complex DNA damage induction will be proposed considering various modification factors of the damage induction, ionization of valence and inner-shell electrons, OH radicals, hydration layer and the impact of secondary electrons. (author)

  11. 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.

  12. In vitro DNA binding studies of lenalidomide using spectroscopic in combination with molecular docking techniques

    Science.gov (United States)

    Xu, Liang; Hu, Yan-Xi; Li, Yan-Cheng; Zhang, Li; Ai, Hai-Xin; Liu, Yu-Feng; Liu, Hong-Sheng

    2018-02-01

    In the present work, the binding interaction between lenalidomide (LEN) and calf thymus DNA (ct-DNA) was systematically studied by using fluorescence, ultraviolet-visible (UV-vis) absorption, circular dichroism (CD) spectroscopies under imitated physiological conditions (pH = 7.4) coupled with molecular docking. It was found that LEN was bound to ct-DNA with high binding affinity (Ka = 2.308 × 105 M-1 at 283 K) through groove binding as evidenced by a slight decrease in the absorption intensity in combination with CD spectra. Thermodynamic parameters (ΔG 0 and ΔS interaction. Furthermore, competitive binding experiments with ethidium bromide and 4‧, 6-dia-midino-2-phenylindoleas probes showed that LEN could preferentially bind in the minor groove of double-stranded DNA. The average lifetime of LEN was calculated to be 7.645 ns. The φ of LEN was measured as 0.09 and non-radiation energy transfer between LEN and DNA had occurred. The results of the molecular docking were consistent with the experimental results. This study explored the potential applicability of the spectroscopic properties of LEN and also investigated its interactions with relevant biological targets. In addition, it will provide some theoretical references for the deep research of simultaneous administration of LEN with other drugs.

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

    Science.gov (United States)

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

    2015-10-01

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

  14. 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.

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

    Directory of Open Access Journals (Sweden)

    wang K.-L.

    2012-03-01

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

  16. 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)

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

    Science.gov (United States)

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

    2012-02-01

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

  18. 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.

  19. Interaction between serum albumins and sonochemically synthesized cadmium sulphide nanoparticles: a spectroscopic study

    International Nuclear Information System (INIS)

    Naveenraj, Selvaraj; Asiri, Abdullah M.; Anandan, Sambandam

    2013-01-01

    Cadmium Sulphide nanoparticles approximately 5–10 nm in size range were synthesized by sonochemical technique, which follows acoustic cavitation phenomenon and generates nanoparticles with a smaller size range and higher surface area. The in vitro binding interaction of these sonochemically synthesized CdS nanoparticles with serum albumins (SA) were investigated using UV–Vis absorption, fluorescence and circular dichroism (CD) spectroscopic techniques since CdS nanoparticles has biological applications such as cellular labelling and deep-tissue imaging. UV–Vis absorption and fluorescence studies confirm that CdS nanoparticles bind with SA through ground state complex formation (static quenching mechanism). The results suggest that sonochemically synthesized CdS nanoparticles interact with HSA more than that of BSA and these nanoparticles can be easily transported and rapidly released to the targets by serum albumins. CD studies confirmed the conformational change of serum albumins on the interaction of CdS nanoparticles.Graphical AbstractThis paper investigates the in vitro binding interaction of Cadmium Sulphide (CdS) nanoparticles with serum albumins (HSA and BSA) using the UV-vis, steady-state fluorescence, time-resolved fluorescence, synchronous fluorescence and circular dichroism (CD) spectral techniques.

  20. 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.

  1. Testing the white dwarf mass-radius relation and comparing optical and far-UV spectroscopic results with Gaia DR2, HST and FUSE

    Science.gov (United States)

    Joyce, S. R. G.; Barstow, M. A.; Casewell, S. L.; Burleigh, M. R.; Holberg, J. B.; Bond, H. E.

    2018-05-01

    Observational tests of the white dwarf mass-radius relationship have always been limited by the uncertainty in the available distance measurements. Most studies have focused on Balmer line spectroscopy because these spectra can be obtained from ground based observatories, while the Lyman lines are only accessible to space based UV telescopes. We present results using parallax data from Gaia DR2 combined with space based spectroscopy from HST and FUSE covering the Balmer and Lyman lines. We find that our sample supports the theoretical relation, although there is at least one star which is shown to be inconsistent. Comparison of results between Balmer and Lyman line spectra shows they are in agreement when the latest broadening tables are used. We also assess the factors which contribute to the error in the mass-radius calculations and confirm the findings of other studies which show that the spread in results for targets where multiple spectra are available is larger than the statistical error. The uncertainty in the spectroscopically derived log g parameter is now the main source of error rather than the parallax. Finally, we present new results for the radius and spectroscopic mass of Sirius B which agree with the dynamical mass and mass-radius relation within 1σ.

  2. 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).

  3. A M2FS Spectroscopic Study of Low-mass Young Stars in Orion OB1

    Science.gov (United States)

    Kaleida, Catherine C.; Briceno, Cesar; Calvet, Nuria; Mateo, Mario L.; Hernandez, Jesus

    2015-01-01

    Surveys of pre-main sequence stars in the ~4-10 Myr range provide a window into the decline of the accretion phase of stars and the formation of planets. Nearby star clusters and stellar associations allow for the study of these young stellar populations all the way down to the lowest mass members. One of the best examples of nearby 4-10 Myr old stellar populations is the Orion OB1 association. The CIDA Variability Survey of Orion OB1 (CVSO - Briceño et al. 2001) has used the variability properties of low-mass pre-main-sequence (PMS) stars to identify hundreds of K and M-type stellar members of the Orion OB1 association, a number of them displaying IR-excess emission and thought to be representative of more evolved disk-bearing young stars. Characterizing these young, low-mass objects using spectroscopy is integral to understanding the accretion phase in young stars. We present preliminary results of a spectroscopic survey of candidate and confirmed Orion OB1 low-mass members taken during November 2014 and February 2014 using the Michigan/Magellan Fiber Spectrograph (M2FS), a PI instrument on the Magellan Clay Telescope (PI: M. Matteo). Target fields located in the off-cloud regions of Orion were identified in the CVSO, and observed using the low and high-resolution modes of M2FS. Both low and high-resolution spectra are needed in order to confirm membership and derive masses, ages, kinematics and accretion properties. Initial analysis of these spectra reveal many new K and M-type members of the Orion OB1 association in these low extinction, off-cloud areas. These are the more evolved siblings of the youngest stars still embedded in the molecular clouds, like those in the Orion Nebula Cluster. With membership and spectroscopic indicators of accretion we are building the most comprehensive stellar census of this association, enabling us to derive a robust estimate of the fraction of young stars still accreting at a various ages, a key constraint for the end of

  4. Self-assembled via axial coordination magnesium porphyrin-imidazole appended fullerene dyad: spectroscopic, electrochemical, computational, and photochemical studies.

    Science.gov (United States)

    D'Souza, Francis; El-Khouly, Mohamed E; Gadde, Suresh; McCarty, Amy L; Karr, Paul A; Zandler, Melvin E; Araki, Yasuyaki; Ito, Osamu

    2005-05-26

    Spectroscopic, redox, and electron transfer reactions of a self-assembled donor-acceptor dyad formed by axial coordination of magnesium meso-tetraphenylporphyrin (MgTPP) and fulleropyrrolidine appended with an imidazole coordinating ligand (C(60)Im) were investigated. Spectroscopic studies revealed the formation of a 1:1 C(60)Im:MgTPP supramolecular complex, and the anticipated 1:2 complex could not be observed because of the needed large amounts of the axial coordinating ligand. The formation constant, K(1), for the 1:1 complex was found to be (1.5 +/- 0.3) x 10(4) M(-1), suggesting fairly stable complex formation. The geometric and electronic structures of the dyads were probed by ab initio B3LYP/3-21G() methods. The majority of the highest occupied frontier molecular orbital (HOMO) was found to be located on the MgTPP entity, while the lowest unoccupied molecular orbital (LUMO) was on the fullerene entity, suggesting that the charge-separated state of the supramolecular complex is C(60)Im(*-):MgTPP(*+). Redox titrations involving MgTPP and C(60)Im allowed accurate determination of the oxidation and reduction potentials of the donor and acceptor entities in the supramolecular complex. These studies revealed more difficult oxidation, by about 100 mV, for MgTPP in the pentacoordinated C(60)Im:MgTPP compared to pristine MgTPP in o-dichlorobenzene. A total of six one-electron redox processes corresponding to the oxidation and reduction of the zinc porphyrin ring and the reduction of fullerene entities was observed within the accessible potential window of the solvent. The excited state events were monitored by both steady state and time-resolved emission as well as transient absorption techniques. In o-dichlorobenzene, upon coordination of C(60)Im to MgTPP, the main quenching pathway involved electron transfer from the singlet excited MgTPP to the C(60)Im moiety. The rate of forward electron transfer, k(CS), calculated from the picosecond time-resolved emission

  5. Benchmarked Library Websites Comparative Study

    KAUST Repository

    Ramli, Rindra M.; Tyhurst, Janis

    2015-01-01

    This presentation provides an analysis of services provided by the benchmarked library websites. The exploratory study includes comparison of these websites against a list of criterion and presents a list of services that are most commonly deployed by the selected websites. In addition to that, the investigators proposed a list of services that could be provided via the KAUST library website.

  6. Solvation of magnesium dication: molecular dynamics simulation and vibrational spectroscopic study of magnesium chloride in aqueous solutions.

    Science.gov (United States)

    Callahan, Karen M; Casillas-Ituarte, Nadia N; Roeselová, Martina; Allen, Heather C; Tobias, Douglas J

    2010-04-22

    Magnesium dication plays many significant roles in biochemistry. While it is available to the environment from both ocean waters and mineral salts on land, its roles in environmental and atmospheric chemistry are still relatively unknown. Several pieces of experimental evidence suggest that contact ion pairing may not exist at ambient conditions in solutions of magnesium chloride up to saturation concentrations. This is not typical of most ions. There has been disagreement in the molecular dynamics literature concerning the existence of ion pairing in magnesium chloride solutions. Using a force field developed during this study, we show that contact ion pairing is not energetically favorable. Additionally, we present a concentration-dependent Raman spectroscopic study of the Mg-O(water) hexaaquo stretch that clearly supports the absence of ion pairing in MgCl(2) solutions, although a transition occurring in the spectrum between 0.06x and 0.09x suggests a change in solution structure. Finally, we compare experimental and calculated observables to validate our force field as well as two other commonly used magnesium force fields, and in the process show that ion pairing of magnesium clearly is not observed at higher concentrations in aqueous solutions of magnesium chloride, independent of the choice of magnesium force field, although some force fields give better agreement to experimental results than others.

  7. 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.

  8. Spectroscopic Study of the Binding of Netropsin and Hoechst 33258 to Nucleic Acids

    Science.gov (United States)

    Vardevanyan, P. O.; Parsadanyan, M. A.; Antonyan, A. P.; Sahakyan, V. G.

    2018-05-01

    The interaction of groove binding compounds — peptide antibiotic (polyamide) netropsin and fluorescent dye (bisbenzimidazole) Hoechst 33258 — with the double-stranded DNA and synthetic double-stranded polynucleotide poly(rA)-poly(rU) has been studied by spectrophotometry. Absorption spectra of these ligand complexes with nucleic acids have been obtained. Spectral changes at the complexation of individual ligands with the mentioned nucleic acids reveal the similarity of binding of each of these ligands with both DNA and RNA. Based on the spectroscopic measurements, the binding parameters of netropsin and Hoechst 33258 binding to DNA and poly(rA)-poly(rU) - K and n, as well as the thermodynamic parameters ΔS, ΔG, and ΔH have been determined. It was found that the binding of Hoechst 33258 to both nucleic acids is accompanied by a positive change in enthalpy, while in the case of netropsin the change in enthalpy is negative. Moreover, the contribution of entropy to the formation of the complexes is more pronounced in the case of Hoechst 33258.

  9. Spectroscopic Studies on the Interaction of Acid Yellow With Bovine Serum Albumin

    International Nuclear Information System (INIS)

    Pan Xingren; Liu Rutao; Qin Pengfei; Wang Li; Zhao Xingchen

    2010-01-01

    Azo dyes, which are common in the environment, can be toxic to various organisms. In order to determine the molecular mechanism of acid yellow 11(AY) toxicity, we studied the effect of AY exposure to the common protein bovine serum albumin (BSA) by several spectroscopic techniques including fluorescence spectroscopy, ultraviolet spectrophotometry (UV) and circular dichroism (CD). It could be concluded from the fluorescence spectra that the quenching effect of BSA by AY was mainly due to complex formation which was unrelated to the absorption of AY. The enthalpy change (ΔH) and entropy change (ΔS) were found to be -21.94 kJ/mol and 30.04 Jmol -1 K -1 , respectively. The results confirm that electrostatic attraction was the predominant intermolecular force between BSA and AY. Furthermore, the binding distance (r) between AY and the inner tryptophan residue of BSA was determined to be 3.541 nm on the basis of Forster theory of non-radiative energy transfer. In addition, the conformational changes of BSA in the presence of AY were also analyzed by UV and CD. These results indicated that AY could interact with BSA by complex formation, which also affected the structure of BSA.

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

    Science.gov (United States)

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

    2016-09-01

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

  11. 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.

  12. 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.

  13. Photoelectron spectroscopic study on electronic structure of butterfly-templated ZnO

    Energy Technology Data Exchange (ETDEWEB)

    Kamada, Masao; Sugiyama, Harue; Takahashi, Kazutoshi; Guo, Qixin [Synchrotron Light Application Center, Saga University, Honjo 1, Saga 840-8502 (Japan); Gu, Jiajun; Zhang, Wang; Fan, Tongxiang; Zhang, Di [State Key Laboratory of Metal Matrix Composites, Shanghai Jiaotong University, Shanghai 200030 (China)

    2010-06-15

    Biological systems have complicated hierarchical architecture involving nano-structures inside, and are expected as another candidate for new nano-templates. The present work reports the photoelectron spectroscopic study on electronic structure of the butterfly-templated ZnO that were successfully produced from butterfly wings. Ultraviolet Photoelectron Spectrum (UPS) of the butterfly-templated ZnO shows clearly the valence band and a Zn-3d peak, indicating that the butterfly-templated ZnO has the same electronic structure as bulk ZnO. However, the details show that the energy positions of the Zn-3d level and the valence-band structure are different between them. The present results indicate that the bonding interaction between Zn-4sp and O-2p orbitals is stronger in the butterfly-templated ZnO, probably due to the nano-structures inside. Important parameters such as band bending and electron affinity are also obtained. The larger band bending and the lower electron affinity are found in the butterfly-templated ZnO (copyright 2010 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  14. Positron annihilation spectroscopic study of hydrothermal grown n-type zinc oxide single crystal

    Energy Technology Data Exchange (ETDEWEB)

    Hui, C.W.; Zhang, Z.D.; Zhou, T.J.; Ling, C.C.; Beling, C.D.; Fung, S. [Department of Physics, The University of Hong Kong, Pokfulam Road, Hong Kong (China); Brauer, G.; Anwand, W.; Skorupa, W. [Institut fuer Ionenstrahlphysik und Materialforschung, Forschungszentrum Rossendorf, Postfach 510119, 01314 Dresden (Germany)

    2007-07-01

    Positron lifetime and coincidence Doppler broadening spectroscopic (CDBS) measurements were carried out to study the defects in two hydrothermal (HT) grown ZnO single crystal samples (HT1 and HT2) obtained from two companies. Single component model could offer good fittings to the room temperature spectra of HT1 and HT2, with the positron lifetimes equal to 199 ps and 181 ps respectively. These two lifetime components were associated with saturated positron trapping into two V{sub Zn}-related defects with different microstructures. The positron lifetimes of HT1 was found to be temperature independent. For the HT2 sample, the positron lifetime remained unchanged with T>200 K and decreased with decreasing temperature as T<200 K. This could be explained by the presence of an additional positron trap having similar electronic environment to that of the delocalized state and competing in trapping positrons with the 181 ps component at low temperatures. Positron-electron autocorrelation function, which was the fingerprint of the annihilation site, was extracted from the CDBS spectrum. The obtained autocorrelation functions of HT1 and HT2 at room temperature, and HT2 at 50 K had features consistent with the above postulates that the 181 ps and the 199 ps components had distinct microstructures and the low temperature positron trap existed in HT2. (copyright 2007 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  15. Spectroscopic study of harmane in micelles at 77 K using fluorescent probes

    Science.gov (United States)

    Marques, A. D. S.; Souza, H. F.; Costa, I. C.; de Azevedo, W. M.

    2000-03-01

    Steady-state and time-resolved emission for spectroscopic techniques at 77 K, and molecular orbital calculations using PM3-MOPAC/93 and HAM/3-CI have been used to study the two forms of harmane, the neutral (HN) and the monoprotonated (HH), in different environments. In hydrophobic media, for (HN), four species were determined and in hydrophilic medium, for (HH), we found just one species. The photophysical properties of all these species were determined, and we verified that each one of them displays distinct photophysical properties from one to another. For example, for monomer of (HN), the lowest electronic singlet state S 1 is (π,π ∗) and the lowest electronic triplet state T 1 is (π,π ∗), due to the phosphorescence lifetime it is t=0.8 s. For the (HH) monomer, the S 1 is (π,π ∗) and T 1 is (π,π ∗) and the spin-orbital coupling is inefficient. These determinations were used to characterise and to identify the harmane species that is solubilised into the interior of neutral (triton X-100), anionic (dodecyl lithium sulphate) and cationic (hexadecyltrimethyl ammonium bromide) micelles, all of them were prepared under physiological conditions. The results indicated that active species in the interior of the micelles is a hydrogen bond complex between (HN) and micellar environments that is anchored in the aqueous region of micelles.

  16. 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.

  17. Combined spectroscopic, DFT, TD-DFT and MD study of newly synthesized thiourea derivative

    Science.gov (United States)

    Menon, Vidya V.; Sheena Mary, Y.; Shyma Mary, Y.; Panicker, C. Yohannan; Bielenica, Anna; Armaković, Stevan; Armaković, Sanja J.; Van Alsenoy, Christian

    2018-03-01

    A novel thiourea derivative, 1-(3-bromophenyl)-3-[3-(trifluoromethyl)phenyl]thiourea (ANF-22) is synthesized and characterized by FTIR, FT-Raman and NMR spectroscopy experimentally and theoretically. A detailed conformational analysis of the title molecule has been conducted in order to locate the lowest energy geometry, which was further subjected to the detailed investigation of spectroscopic, reactive, degradation and docking studies by density functional theory (DFT) calculations and molecular dynamics (MD) simulations. Time dependent DFT (TD-DFT) calculations have been used also in order to simulate UV spectra and investigate charge transfer within molecule. Natural bond orbital analysis has been performed analyzing the charge delocalization and using HOMO and LUMO energies the electronic properties are analyzed. Molecular electrostatic potential map is used for the quantitative measurement of active sites in the molecule. In order to determine the locations possibly prone to electrophilic attacks we have calculated average local ionization energies and mapped them to the electron density surface. Further insight into the local reactivity properties have been obtained by calculation of Fukui functions, also mapped to the electron density surface. Possible degradation properties by the autoxidation mechanism have been assessed by calculations of bond dissociation energies for hydrogen abstraction. Atoms of title molecule with significant interactions with water molecules have been determined by calculations of radial distribution functions. The title compound can be a lead compound for developing new analgesic drug.

  18. A Raman spectroscopic study of thermally treated glushinskite--the natural magnesium oxalate dihydrate.

    Science.gov (United States)

    Frost, Ray L; Adebajo, Moses; Weier, Matt L

    2004-02-01

    Raman spectroscopy has been used to study the thermal transformations of natural magnesium oxalate dihydrate known in mineralogy as glushinskite. The data obtained by Raman spectroscopy was supplemented with that of infrared emission spectroscopy. The vibrational spectroscopic data was complimented with high resolution thermogravimetric analysis combined with evolved gas mass spectrometry. TG-MS identified two mass loss steps at 146 and 397 degrees C. In the first mass loss step water is evolved only, in the second step carbon dioxide is evolved. The combination of Raman microscopy and a thermal stage clearly identifies the changes in the molecular structure with thermal treatment. Glushinskite is the dihydrate phase in the temperature range up to the pre-dehydration temperature of 146 degrees C. Above 397 degrees C, magnesium oxide is formed. Infrared emission spectroscopy shows that this mineral decomposes at around 400 degrees C. Changes in the position and intensity of the CO and CC stretching vibrations in the Raman spectra indicate the temperature range at which these phase changes occur.

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

    International Nuclear Information System (INIS)

    Wang, Gongke; Chen, Ye; Yan, Changling; Lu, Yan

    2015-01-01

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

  20. Pharmaceutical properties of two ethenzamide-gentisic acid cocrystal polymorphs: Drug release profiles, spectroscopic studies and theoretical calculations.

    Science.gov (United States)

    Sokal, Agnieszka; Pindelska, Edyta; Szeleszczuk, Lukasz; Kolodziejski, Waclaw

    2017-04-30

    The aim of this study was to evaluate the stability and solubility of the polymorphic forms of the ethenzamide (ET) - gentisic acid (GA) cocrystals during standard technological processes leading to tablet formation, such as compression and excipient addition. In this work two polymorphic forms of pharmaceutical cocrystals (ETGA) were characterized by 13 C and 15 N solid-state nuclear magnetic resonance and Fourier transformed infrared spectroscopy. Spectroscopic studies were supported by gauge including projector augmented wave (GIPAW) calculations of chemical shielding constants.Polymorphs of cocrystals were easily identified and characterized on the basis of solid-state spectroscopic studies. ETGA cocrystals behaviour during direct compressionand tabletting with excipient addition were tested. In order to choose the best tablet composition with suitable properties for the pharmaceutical industry dissolution profile studies of tablets containing polymorphic forms of cocrystals with selected excipients were carried out. Copyright © 2017. Published by Elsevier B.V.

  1. COMPARATIVE STUDY ON CORPORATE GOVERNANCE

    Directory of Open Access Journals (Sweden)

    Gavrea Corina

    2011-12-01

    Full Text Available Corporate governance is a key element of today’s economic reality being more and more present in many countries around the world. This paper has two main objectives. The first one is to offer more insight into the concept of corporate governance by a thorough literature review and by presenting and analyzing a framework of corporate governance. The second objective of this paper is to investigate the corporate governance situation in three developing economies (Romania, Bulgaria and Hungary. The World Bank and the European Bank for Reconstruction and Development published a series of reports on corporate governance. The present study uses data from these reports in order to illustrate how these developing economies are dealing with corporate governance. Based on ROSC Reports a corporate governance score was calculated. As this score shows, there is room for improvement for all three developing economies. This study is important because it shows the differences in corporate governance among developing economies and the need to study these nations at the individual country level. Corporate governance has many benefits for developing economies. It helps developing economies to register sustainable growth rates, to increases investors’ confidence in the national economy, and to increase the ability of capital markets to mobilize savings.

  2. Characterizing the structure of lipodisq nanoparticles for membrane protein spectroscopic studies.

    Science.gov (United States)

    Zhang, Rongfu; Sahu, Indra D; Liu, Lishan; Osatuke, Anna; Comer, Raven G; Dabney-Smith, Carole; Lorigan, Gary A

    2015-01-01

    Membrane protein spectroscopic studies are challenging due to the difficulty introduced in preparing homogenous and functional hydrophobic proteins incorporated into a lipid bilayer system. Traditional membrane mimics such as micelles or liposomes have proved to be powerful in solubilizing membrane proteins for biophysical studies, however, several drawbacks have limited their applications. Recently, a nanosized complex termed lipodisq nanoparticles was utilized as an alternative membrane mimic to overcome these caveats by providing a homogeneous lipid bilayer environment. Despite all the benefits that lipodisq nanoparticles could provide to enhance the biophysical studies of membrane proteins, structural characterization in different lipid compositions that closely mimic the native membrane environment is still lacking. In this study, the formation of lipodisq nanoparticles using different weight ratios of POPC/POPG lipids to SMA polymers was characterized via solid-state nuclear magnetic resonance (SSNMR) spectroscopy and dynamic light scattering (DLS). A critical weight ratio of (1/1.25) for the complete solubilization of POPC/POPG vesicles has been observed and POPC/POPG vesicles turned clear instantaneously upon the addition of the SMA polymer. The size of lipodisq nanoparticles formed from POPC/POPG lipids at this weight ratio of (1/1.25) was found to be about 30 nm in radius. We also showed that upon the complete solubilization of POPC/POPG vesicles by SMA polymers, the average size of the lipodisq nanoparticles is weight ratio dependent, when more SMA polymers were introduced, smaller lipodisq nanoparticles were obtained. The results of this study will be helpful for a variety of biophysical experiments when specific size of lipid disc is required. Further, this study will provide a proper path for researchers working on membrane proteins to obtain pertinent structure and dynamic information in a physiologically relevant membrane mimetic environment

  3. Study of transfer reactions (α,t), (α,3He) in the f-p shell: mechanism and spectroscopic use

    International Nuclear Information System (INIS)

    Roussel, P.

    1968-05-01

    We describe an experimental study of (α,t), (α, 3 He) reactions at 44 MeV using a solid-state identifier, on the target-nuclei 54 Fe and 58,60,62,64 Ni. A critical study of optical model and of disturbed wave analysis has been performed. We show the complementarity of different transfer-reactions, the ambiguity of spectroscopic factors, the importance of the problem of the reaction mechanism. (author) [fr

  4. Comparative study of Butterfly valves

    International Nuclear Information System (INIS)

    Galmes Belmonte, F.B.

    1998-01-01

    This work tries to justify the hydrodynamic butterfly valves performance, using the EPRI tests, results carried out in laboratory and in situ. This justification will be possible if: - The valves to study are similar - Their performance is calculated using EPRI's methodology Looking for this objective, the elements of the present work are: 1. Brief EPRI butterfly valve description it wild provide the factors which are necessary to define the butterfly valves similarity. 2. EPRI tests description and range of validation against test data definition. 3. Description of the spanish butterfly analyzed valves, and comparison with the EPRI performance results, to prove that this valves are similar to the EPRI test valves. In this way, it will not be necessary to carry out particular dynamic tests on the spanish valves to describe their hydrodynamic performance. (Author)

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

    Science.gov (United States)

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

    2017-12-01

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

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

    Energy Technology Data Exchange (ETDEWEB)

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

    1995-12-06

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

  7. Edge and Core Impurity Transport Study with Spectroscopic Instruments in LHD

    International Nuclear Information System (INIS)

    Morita, Shigeru; Goto, Motoshi; Kobayashi, Masahiro; Muto, Sadatsugu; Chowdhuri, Malay Bikas; Chunfeng, Dong; Hangyu, Zhou; Zhengying, Cui; Fujii, Keisuke; Hasuo, Masahiro; Iwamae, Atsushi; Furuzawa, Akihiro; Sakurai, Ikuya; Tawara, Yuzuru; Yinxian, Jie; Baonian, Wan; Zhenwei, Wu; Koubiti, Mohammed; Yamaguchi, Naohiro

    2009-01-01

    Impurity transport was investigated at both edge and core regions in large helical device (LHD) with developed spectroscopic instruments which can measure one- and two-dimensional distributions of impurities. The edge impurity behavior was studied recently using four carbon resonant transitions in different ionization stages of CIII (977A), CIV (1548A), CV (40.3A) and CVI (33.7A). When the line-averaged electron density, n e , is increased from 1 to 6 x 10 13 cm -3 , the ratio of (CIII+CIV)/n e increases while the ratio of (CV+CVI)/n e decreases. Here, CIII+CIV (CV+CVI) expresses the sum of CIII (CV) and CIV (CVI) intensities. The CIII+CIV indicates the carbon influx and the CV+CVI indicates the emissions through the transport in the ergodic layer. The result thus gives experimental evidence on the impurity screening by the ergodic layer in LHD, which is also supported by a three-dimensional edge particle simulation. The core impurity behavior is also studied in high-density discharges (n e ≤ 1x 10 15 cm -3 ) with multi H 2 -pellets injection. It is found that the ratio of V/D (V: convection velocity, D: diffusion coefficient) decreases after pellet injection and Z eff profile shows a flat one at values of 1.1-1.2. These results confirm no impurity accumulation occurs in high-density discharges. As a result, the iron density, n Fe , is analyzed to be 6 x 10 -7 ( = n Fe /n e ) of which the amount can be negligible as radiation source even in such high-density discharges. One- and two-dimensional impurity distributions from space-resolved VUV and EUV spectrometers newly developed for further impurity transport study are also presented with their preliminary results. (magnetically confined plasma)

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

    International Nuclear Information System (INIS)

    Suh, Myungkoo.

    1995-01-01

    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 G 2 or G 3 (5 ft-flanking, base guanine) adopts a conformation with strong, interaction with the bases. In contrast, the adduct with a 5ft-flanking, thymine exists in a primarily helixexternal conformation. Similar differences were observed in the double stranded oligonucleotides. The nature of the 3ft-flanking base has little influence on the conformational equilibrium of the (+)-trans-anti BPDE-dG adduct. The formation and repair of BPDE-N 2 -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-N 2 -dG

  9. Raman spectroscopic studies on CeVO4 at high pressures

    International Nuclear Information System (INIS)

    Rao, Rekha; Garg, Alka B.; Wani, B.N.

    2011-01-01

    Raman scattering investigations of CeVO 4 at high pressures is reported. Polycrystalline CeVO 4 was prepared by solid state reaction of CeO 2 and V 2 O 5 . High pressure Raman spectroscopic measurements were carried out as per experimental details given

  10. FT-IR spectroscopic studies of protein secondary structures for breast cancer diagnosis

    International Nuclear Information System (INIS)

    Karamancheva, I; Simonova, D.; Milev, A.

    2013-01-01

    Full text: Roughly 14 million new cancer cases and 8 million cancer deaths have occurred worldwide in 2012. At least 30 % of all cancer cases and 40 % of the cancer deaths should be avoided by improving the early detection. Fourier transform infrared (FT-IR) spectroscopy has shown many advantages as a tool for the detection of cancer over the traditional methods such as histopathological analysis, X-ray transmission, ultrasonic and computer tomography techniques. With the aim to establish the FT-IR spectroscopy as an alternative method for the diagnosis of human cancers, we have made several studies to examine in details the spectroscopic properties of normal and carcinomatous tissues. Human breast tissues were obtained immediately after surgical breast resection with the informed patient's consent. In our studies we made extensive use of Fourier self-deconvolution, second-order derivatization, difference spectra, curve-fitting procedures and quantitative determinations according to Beer's law. Cancer is a multi-step process. Characteristic differences in both the frequencies and the intensity ratios of several bands have been revealed. Considerable differences have been found in the spectral patterns. The most important and informative region in the mid-IR for determination of protein secondary structure is the amide I and amide II region. The bands between 1730 and 1600 cm -1 are highly sensitive to conformational changes. Considerable changes were observed in the A1735/A1652 absorbance ratio, which provides a measure for the content of a- helix and P-sheet domains. Our investigations have shown that the major biomarker peaks are in the amide I and amide II regions. In the so called 'fingerprint region' many molecular constituents such as lipids, phospholipids, proteins, DNA and RNA, carbohydrates and metabolites may overlap and the quantitative interpretation is impossible. The spectrum may therefore reflect only the average biochemical composition.; key words

  11. Laser-spectroscopic nuclear-structure studies on radioactive silver and indium isotopes

    International Nuclear Information System (INIS)

    Dinger, U.

    1988-05-01

    Neutron-deficient silver and neutron-rich indium isotopes were studied by collinear laser spectroscopy. The neutron-deficient nuclei 101 , 103 , 104 , 105 , 105m , 106m Ag were produced as evaporation-residual nuclei in heavy-ion fusion reactions at the mass separator of the GSI in Darmstadt. The fourteen studied indium isotopes and isomers with even mass number in the range 112-126 In were produced by 600-MeV-proton induced fission of a uranium carbide target at the ISOLDE separator in Geneva. The mass-separated ion beam was subsequently deviated electrostatically, neutralized in a sodium vapor and superposed with a c w dye laser. A photon counting system detected the resonance fluorescence of the induced transitions. The hyperfine structure and the isotope shift of the 4d 9 5s 2 2 D 5/2 → 4d 10 6p 2 P 3/2 transition (λ=547.7 nm) in silver and the 5p 2 P 1/2,3/2 → 6s 2 s 1/2 transition (λ=410 respectively 451 nm) in indium were measured. While in indium for the analysis of the data earlier work could be referred to, in silver a detailed analysis of the isotope shift and hyperfine structure was performed by means of ab initio calculations and semi-empirical procedures. Thereby the configuration interactions were especially considered. The nuclear moments were discussed in the framework of existing nuclear models regarding nuclear-spectroscopic informations. (orig./HSI) [de

  12. Spectroscopic and molecular docking techniques study of the interaction between oxymetholone and human serum albumin

    Energy Technology Data Exchange (ETDEWEB)

    Madrakian, Tayyebeh, E-mail: madrakian@basu.ac.ir; Bagheri, Habibollah; Afkhami, Abbas; Soleimani, Mohammad

    2014-11-15

    In this study, the binding of oxymetholone (OXM), a doping drug, to human serum albumin (HSA) was explored at pH 7.40 by spectroscopic methods including spectrofluorimetry, three dimensional excitation–emission matrix (3D EEM), UV–vis absorption, resonance rayleigh scattering (RRS) and molecular docking. The fluorescence results showed that there was a considerable quenching of the intrinsic fluorescence of HSA upon binding to OXM by static quenching mechanism. The Stern–Volmer quenching constants (K{sub SV}) between OXM and HSA at three different temperatures 295, 303, 308 K, were obtained as 4.63×10{sup 4}, 3.05×10{sup 4} and 1.49×10{sup 4} L mol{sup −1}, respectively. Furthermore this interaction was confirmed by UV–vis spectrophotometric and RRS techniques. The binding site number, n, apparent binding constant, K{sub b}, and corresponding thermodynamic parameters (ΔS, ΔH and ΔG) were measured at different temperatures. The Van der Waals and hydrogen-bond forces were found to stabilize OXM–HSA complex. The distance (r) between the donor and acceptor was obtained from Förster's theory of fluorescence resonance energy transfer (FRET) and found to be 1.67 nm. The 3D EEM showed that OXM slightly changes the secondary structure of HSA. Furthermore, the molecular docking was employed for identification of drug binding sites and interaction of OXM with amino acid residues. - Highlights: • The binding of OXM as a doping drug with HSA was studied by different techniques. • The binding constant of HSA–OXM was calculated. • The binding site of OXM on HSA was characterized with molecular docking. • The thermodynamic parameters were calculated according to fluorescence technique.

  13. Intra- und intermolecular hydrogen bonds. Spectroscopic, quantum chemical and molecular dynamics studies

    International Nuclear Information System (INIS)

    Simperler, A.

    1999-03-01

    Intra- and intermolecular H-bonds have been investigated with spectroscopic, quantum chemical, and molecular dynamics methods. The work is divided into the following three parts: 1. Intramolecular interactions in ortho-substituted phenols. Theoretical and experimental data that characterizes the intramolecular hydrogen bonds in 48 different o-substituted phenols are discussed. The study covers various kinds of O-H ... Y -type interactions (Y= N, O, S, F, Cl, Br, I, C=C, C=-C, and C-=N). The bond strength sequences for several series of systematically related compounds as obtained from IR spectroscopy data (i.e., v(OH) stretching frequencies) are discussed and reproduced with several theoretical methods (B3LYP/6-31G(d,p), B3LYP/6-311G(d,p), B3LYP/6-31++G(d,p), B3LYP/DZVP, MP2/6-31G(d,p), and MP2/6-31++G(d,p) levels of theory). The experimentally determined sequences are interpreted in terms of the intrinsic properties of the molecules: hydrogen bond distances, Mulliken partial charges, van der Waals radii, and electron densities of the Y-proton acceptors. 2. Competitive hydrogen bonds and conformational equilibria in 2,6-disubstituted phenols containing two different carbonyl substituents. The rotational isomers of ten unsymmetrical 2,6-disubstituted phenols as obtained by combinations of five different carbonyl substituents (COOH, COOCH 3 , CHO, COCH 3 , and CONH 2 ) have been theoretically investigated at the B3LYP/6-31G(d,p) level of theory. The relative stability of four to five conformers of each compound were determined by full geometry optimization for free molecules as well as for molecules in reaction fields with dielectric constants up to ε=37.5. A comparison with IR spectroscopic data of available compounds revealed excellent agreement with the theoretically predicted stability sequences and conformational equilibria. The stability of a conformer could be interpreted to be governed by the following two contributions: (i) an attractive hydrogen bond

  14. Raman Spectroscopic Study of As-Deposited and Exfoliated Defected Graphene Grown on (001 Si Substrates by CVD

    Directory of Open Access Journals (Sweden)

    T. I. Milenov

    2017-01-01

    Full Text Available We present here results on a Raman spectroscopic study of the deposited defected graphene on Si substrates by chemical vapor deposition (thermal decomposition of acetone. The graphene films are not deposited on the (001 Si substrate directly but on two types of interlayers of mixed phases unintentionally deposited on the substrates: а diamond-like carbon (designated here as DLC and amorphous carbon (designated here as αC are dominated ones. The performed thorough Raman spectroscopic study of as-deposited as well as exfoliated specimens by two different techniques using different excitation wavelengths (488, 514, and 613 nm as well as polarized Raman spectroscopy establishes that the composition of the designated DLC layers varies with depth: the initial layers on the Si substrate consist of DLC, nanodiamond species, and C70 fullerenes while the upper ones are dominated by DLC with an occasional presence of C70 fullerenes. The αC interlayer is dominated by turbostratic graphite and contains a larger quantity of C70 than the DLC-designated interlayers. The results of polarized and unpolarized Raman spectroscopic studies of as-grown and exfoliated graphene films tend to assume that single- to three-layered defected graphene is deposited on the interlayers. It can be concluded that the observed slight upshift of the 2D band as well as the broadening of 2D band should be related to the strain and doping.

  15. A spectroscopic and photometric study of the planetary nebulae Kn 61 and Pa 5

    Energy Technology Data Exchange (ETDEWEB)

    García-Díaz, Ma. T.; González-Buitrago, D.; López, J. A.; Zharikov, S.; Tovmassian, G. [Instituto de Astronomía, Universidad Nacional Autónoma de México. Km 103 Carretera Tijuana-Ensenada, 22860 Ensenada, Baja California (Mexico); Borisov, N.; Valyavin, G., E-mail: tere@astro.unam.mx, E-mail: dgonzalez@astro.unam.mx, E-mail: jal@astro.unam.mx, E-mail: zhar@astro.unam.mx, E-mail: gag@astro.unam.mx, E-mail: borisov@sao.ru, E-mail: gvalyavin@gmail.com [Special Astrophysical Observatory of the RAS, 369167, Nizhny Arkhyz, Karachaevo-Cherkesia (Russian Federation)

    2014-09-01

    We present the first morpho-kinematical analysis of the planetary nebulae Kn 61 and Pa 5 and explore the nature of their central stars. Our analysis is based on high-resolution and medium-resolution spectroscopic observations, deep narrow-band imaging, and integral photometry. This material allows us to identify the morphological components and study their kinematics. The direct images and spectra indicate an absence of the characteristic [N II] and [S II] emission lines in both nebulae. The nebular spectrum of Kn 61 suggests a hydrogen deficient planetary nebula and the stellar spectrum of the central star reveals a hydrogen-deficient PG 1159-type star. The [O III] position velocity diagram reveals that Kn 61 is a closed, empty, spherical shell with a thin border and a filamentary surface expanding at 67.6 km s{sup –1} and the shell is currently not expanding isotropically. We derived a kinematic age of ∼1.6 × 10{sup 4} yr for an assumed distance of 4 kpc. A photometric period of ∼5.7(±0.4) days has been detected for Kn 61, indicating the presence of a possible binary system at its core. A possible link between filamentary spherical shells and PG 1159-type stars is noted. The morphology of Pa 5 is dominated by an equatorial toroid and faint polar extensions. The equatorial region of this planetary nebula is expanding at 45.2 km s{sup –1}. The stellar spectrum corresponds to a very hot star and is dominated by a steep blue rising continuum and He II, Balmer, and Ca II photospheric lines.

  16. A spectroscopic and photometric study of the planetary nebulae Kn 61 and Pa 5

    International Nuclear Information System (INIS)

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

    2014-01-01

    We present the first morpho-kinematical analysis of the planetary nebulae Kn 61 and Pa 5 and explore the nature of their central stars. Our analysis is based on high-resolution and medium-resolution spectroscopic observations, deep narrow-band imaging, and integral photometry. This material allows us to identify the morphological components and study their kinematics. The direct images and spectra indicate an absence of the characteristic [N II] and [S II] emission lines in both nebulae. The nebular spectrum of Kn 61 suggests a hydrogen deficient planetary nebula and the stellar spectrum of the central star reveals a hydrogen-deficient PG 1159-type star. The [O III] position velocity diagram reveals that Kn 61 is a closed, empty, spherical shell with a thin border and a filamentary surface expanding at 67.6 km s –1 and the shell is currently not expanding isotropically. We derived a kinematic age of ∼1.6 × 10 4 yr for an assumed distance of 4 kpc. A photometric period of ∼5.7(±0.4) days has been detected for Kn 61, indicating the presence of a possible binary system at its core. A possible link between filamentary spherical shells and PG 1159-type stars is noted. The morphology of Pa 5 is dominated by an equatorial toroid and faint polar extensions. The equatorial region of this planetary nebula is expanding at 45.2 km s –1 . The stellar spectrum corresponds to a very hot star and is dominated by a steep blue rising continuum and He II, Balmer, and Ca II photospheric lines.

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

    Science.gov (United States)

    Rosales Guzmán, J. A.; Mennickent, R. E.; Djurašević, G.; Araya, I.; Curé, M.

    2018-05-01

    Double Periodic Variables (DPV) are among the new enigmas of semidetached 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± 0.2 M_{⊙}, T2 = 6000 ± 250 K and R2=19.3 ± 0.5 R_{⊙} and a hot companion of M1= 5.76± 0.3 M_{⊙}, T1 = 16960 ± 400 K and R=4.5± 0.2 R_{⊙}. The mid-type B dwarf is surrounded by a concave and geometrically thick disc, of radial extension Rd= 40.2± 1.3 R_{⊙} contributing ˜11 per cent 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 per cent 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.

  18. Structure and spectroscopic properties of neutral and cationic tetratomic [C,H,N,Zn] isomers: A theoretical study

    Science.gov (United States)

    Redondo, Pilar; Largo, Antonio; Vega-Vega, Álvaro; Barrientos, Carmen

    2015-05-01

    The structure and spectroscopic parameters of the most relevant [C,H,N,Zn] isomers have been studied employing high-level quantum chemical methods. For each isomer, we provide predictions for their molecular structure, thermodynamic stabilities as well as vibrational and rotational spectroscopic parameters which could eventually help in their experimental detection. In addition, we have carried out a detailed study of the bonding situations by means of a topological analysis of the electron density in the framework of the Bader's quantum theory of atoms in molecules. The analysis of the relative stabilities and spectroscopic parameters suggests two linear isomers of the neutral [C,H,N,Zn] composition, namely, cyanidehydridezinc HZnCN (1Σ) and hydrideisocyanidezinc HZnNC (1Σ), as possible candidates for experimental detections. For the cationic [C,H,N,Zn]+ composition, the most stable isomers are the ion-molecule complexes arising from the direct interaction of the zinc cation with either the nitrogen or carbon atom of either hydrogen cyanide or hydrogen isocyanide, namely, HCNZn+ (2Σ) and HCNZn+ (2Σ).

  19. Structure and spectroscopic properties of neutral and cationic tetratomic [C,H,N,Zn] isomers: A theoretical study

    International Nuclear Information System (INIS)

    Redondo, Pilar; Largo, Antonio; Vega-Vega, Álvaro; Barrientos, Carmen

    2015-01-01

    The structure and spectroscopic parameters of the most relevant [C,H,N,Zn] isomers have been studied employing high-level quantum chemical methods. For each isomer, we provide predictions for their molecular structure, thermodynamic stabilities as well as vibrational and rotational spectroscopic parameters which could eventually help in their experimental detection. In addition, we have carried out a detailed study of the bonding situations by means of a topological analysis of the electron density in the framework of the Bader’s quantum theory of atoms in molecules. The analysis of the relative stabilities and spectroscopic parameters suggests two linear isomers of the neutral [C,H,N,Zn] composition, namely, cyanidehydridezinc HZnCN ( 1 Σ) and hydrideisocyanidezinc HZnNC ( 1 Σ), as possible candidates for experimental detections. For the cationic [C,H,N,Zn] + composition, the most stable isomers are the ion-molecule complexes arising from the direct interaction of the zinc cation with either the nitrogen or carbon atom of either hydrogen cyanide or hydrogen isocyanide, namely, HCNZn + ( 2 Σ) and HCNZn + ( 2 Σ)

  20. Structure and spectroscopic properties of neutral and cationic tetratomic [C,H,N,Zn] isomers: A theoretical study

    Energy Technology Data Exchange (ETDEWEB)

    Redondo, Pilar; Largo, Antonio; Vega-Vega, Álvaro; Barrientos, Carmen, E-mail: cbb@qf.uva.es [Departamento de Química Física y Química Inorgánica, Facultad de Ciencias, Universidad de Valladolid, 47011 Valladolid (Spain)

    2015-05-14

    The structure and spectroscopic parameters of the most relevant [C,H,N,Zn] isomers have been studied employing high-level quantum chemical methods. For each isomer, we provide predictions for their molecular structure, thermodynamic stabilities as well as vibrational and rotational spectroscopic parameters which could eventually help in their experimental detection. In addition, we have carried out a detailed study of the bonding situations by means of a topological analysis of the electron density in the framework of the Bader’s quantum theory of atoms in molecules. The analysis of the relative stabilities and spectroscopic parameters suggests two linear isomers of the neutral [C,H,N,Zn] composition, namely, cyanidehydridezinc HZnCN ({sup 1}Σ) and hydrideisocyanidezinc HZnNC ({sup 1}Σ), as possible candidates for experimental detections. For the cationic [C,H,N,Zn]{sup +} composition, the most stable isomers are the ion-molecule complexes arising from the direct interaction of the zinc cation with either the nitrogen or carbon atom of either hydrogen cyanide or hydrogen isocyanide, namely, HCNZn{sup +} ({sup 2}Σ) and HCNZn{sup +} ({sup 2}Σ)

  1. The biocompatibility of carbon hydroxyapatite/β-glucan composite for bone tissue engineering studied with Raman and FTIR spectroscopic imaging.

    Science.gov (United States)

    Sroka-Bartnicka, Anna; Kimber, James A; Borkowski, Leszek; Pawlowska, Marta; Polkowska, Izabela; Kalisz, Grzegorz; Belcarz, Anna; Jozwiak, Krzysztof; Ginalska, Grazyna; Kazarian, Sergei G

    2015-10-01

    The spectroscopic approaches of FTIR imaging and Raman mapping were applied to the characterisation of a new carbon hydroxyapatite/β-glucan composite developed for bone tissue engineering. The composite is an artificial bone material with an apatite-forming ability for the bone repair process. Rabbit bone samples were tested with an implanted bioactive material for a period of several months. Using spectroscopic and chemometric methods, we were able to determine the presence of amides and phosphates and the distribution of lipid-rich domains in the bone tissue, providing an assessment of the composite's bioactivity. Samples were also imaged in transmission using an infrared microscope combined with a focal plane array detector. CaF2 lenses were also used on the infrared microscope to improve spectral quality by reducing scattering artefacts, improving chemometric analysis. The presence of collagen and lipids at the bone/composite interface confirmed biocompatibility and demonstrate the suitability of FTIR microscopic imaging with lenses in studying these samples. It confirmed that the composite is a very good background for collagen growth and increases collagen maturity with the time of the bone growth process. The results indicate the bioactive and biocompatible properties of this composite and demonstrate how Raman and FTIR spectroscopic imaging have been used as an effective tool for tissue characterisation.

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

    International Nuclear Information System (INIS)

    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 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 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 0 ' equal to 0.051 +- 0.005 V, which is about 1.7 V less positive than the E 0 ' value in noncomplexing solution. This same difference in potential was observed for the E 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 4 gave an E 0 ' value of 1.140 +- 0.005 V. An E 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 0 ' = 0.92 +- 0.01 V in this medium; this value was used to estimate the standard reduction potential (E 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 0 value for the Cm(IV)/Cm(III) redox couple may be in error

  3. Co2 + interaction with Azospirillum brasilense Sp7 cells: a 57Co emission Mössbauer spectroscopic study

    Science.gov (United States)

    Kamnev, Alexander A.; Tugarova, Anna V.; Biró, Borbála; Kovács, Krisztina; Homonnay, Zoltán; Kuzmann, Ernő; Vértes, Attila

    2012-03-01

    Preliminary 57Co emission Mössbauer spectroscopic data were obtained for the soil bacterium Azospirillum brasilense Sp7 ( T = 80 K) in frozen 57Co2 + -containing suspensions and in their dried residues. The Mössbauer parameters were compared with those for A. brasilense strain Sp245 differing from strain Sp7 by ecological behaviour. Live cells of both strains showed metabolic transformations of 57Co2 + within an hour. Differences in the parameters observed for the two strains under similar conditions suggest dissimilarities in their metabolic response to Co2 + .

  4. Co{sup 2 + } interaction with Azospirillum brasilense Sp7 cells: a {sup 57}Co emission Moessbauer spectroscopic study

    Energy Technology Data Exchange (ETDEWEB)

    Kamnev, Alexander A.; Tugarova, Anna V. [Russian Academy of Sciences, Institute of Biochemistry and Physiology of Plants and Microorganisms (Russian Federation); Biro, Borbala [Hungarian Academy of Sciences, Research Institute for Soil Science and Agricultural Chemistry (Hungary); Kovacs, Krisztina, E-mail: kkriszti@chem.elte.hu; Homonnay, Zoltan; Kuzmann, Erno; Vertes, Attila [Eoetvoes Lorand University, Institute of Chemistry (Hungary)

    2012-03-15

    Preliminary {sup 57}Co emission Moessbauer spectroscopic data were obtained for the soil bacterium Azospirillum brasilense Sp7 (T = 80 K) in frozen {sup 57}Co{sup 2 + }-containing suspensions and in their dried residues. The Moessbauer parameters were compared with those for A. brasilense strain Sp245 differing from strain Sp7 by ecological behaviour. Live cells of both strains showed metabolic transformations of {sup 57}Co{sup 2 + } within an hour. Differences in the parameters observed for the two strains under similar conditions suggest dissimilarities in their metabolic response to Co{sup 2 + }.

  5. Electrochemical and spectroscopic studies of tungstencarbonyl complexes containing nitrogen and phosphorous ligands

    Directory of Open Access Journals (Sweden)

    Haddad Paula S.

    2000-01-01

    Full Text Available The present work deals with the synthesis, spectroscopic investigation and electrochemical behaviour of the compounds [W(CO4(bipy] (1, [W(CO3(bipy(dppm] (2 and [W(CO3(bipy(dppf] (3, bipy = 2,2'-bipyridine; dppm = bis(diphenylphosphinomethane; dppf = 1,1'-bis(diphenylphosphinoferrocene. The IR and 31P{¹H} NMR spectroscopic data have shown an octahedral coordination geometry for the tungsten atom with the diphosphines acting as monodentate ligands. The electrochemical behaviour of the complexes was investigated by cyclic voltammetry and controlled potential coulometry. Cyclic voltammograms have indicated that the compounds containing diphosphines ligands are more stable towards oxidation than compound (1.

  6. 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

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

    International Nuclear Information System (INIS)

    Jung, Euna; Kim, Jeonghoi; Han, Younho; Moon, Kiwon; Lim, Meehyun; Han, Haewook; Park, Joonhyuck; Kim, Sungjee

    2008-01-01

    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 important role in

  8. Application of spectroscopic techniques for the study of paper documents: A survey

    International Nuclear Information System (INIS)

    Manso, M.; Carvalho, M.L.

    2009-01-01

    For many centuries paper was the main material for recording cultural achievements all over the world. Paper is mostly made from cellulose with small amounts of organic and inorganic additives, which allow its identification and characterization and may also contribute to its degradation. Prior to 1850, paper was made entirely from rags, using hemp, flax and cotton fibres. After this period, due to the enormous increase in demand, wood pulp began to be commonly used as raw material, resulting in rapid degradation of paper. Spectroscopic techniques represent one of the most powerful tools to investigate the constituents of paper documents in order to establish its identification and its state of degradation. This review describes the application of selected spectroscopic techniques used for paper characterization and conservation. The spectroscopic techniques that have been used and will be reviewed include: Fourier-Transform Infrared spectroscopy, Raman spectroscopy, Nuclear Magnetic Resonance spectroscopy, X-Ray spectroscopy, Laser-based Spectroscopy, Inductively Coupled Mass Spectroscopy, Laser ablation, Atomic Absorption Spectroscopy and X-Ray Photoelectron Spectroscopy.

  9. 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

  10. Time resolved spectroscopic investigation of SiD2 + D2: kinetic study

    Science.gov (United States)

    Al-Rubaiey, Najem A.; Walsh, Robin

    2017-03-01

    Silylenes (silanediyls) have made an important impact on organosilicon chemistry even if it is of more recent foundation than carbenes in organic chemistry and much less complete. These species are highly reactive intermediates. They play a central role in the chemical vapour deposition (CVD) of various silicon-containing thin films which have a technological importance in microelectronics as well as in the dry etching processes of silicon wafers. Spectroscopic methods have been developed to observe these species, a necessary pre-requisite to their direct monitoring. In this work, deuterated phenylsilane precursor, PhSiD3 was chosen for SiD2 because its analogue phenylsilane, PhSiH3 proved to be a good precursor for SiH2 and the high quality decay signals observed revealed that SiD2 be readily detected from PhSiD3 and that if other decomposition pathways (e.g. PhSiD + D2) are occurring, they do not effect measurements of the rate constants for SiD2. The absorption spectrum of SiD2 formed from the flash photolysis of a mixture of PhSiD3 and SF6 at 193nm were found in the region 17384-17391 cm-1 with strong band at 17387.07 cm-1. This single rotational line of pQ1 was chosen to monitor SiD2 removal. Time-resolved studies of SiD2 have been carried out to obtain rate constants for its bimolecular reactions with D2. The reactions were studied over the pressure range 5-100 Torr (in SF6 bath gas) at four temperatures in the range 298-498K. Single decay from 10 photolysis laser shots were averaged and found to give reasonable first-order kinetics fits. Second order kinetics were obtained by pressure dependence of the pseudo first order decay constants and substance D2 pressures within experimental error. The reaction was found to be weakly pressure dependent at all temperatures, consistent with a third-body mediated association process. In addition, SiH2+ H2 reaction is approximately ca. 60% faster than SiD2+D2 reaction. Theoretical extrapolations (using Lindemann

  11. Time resolved spectroscopic investigation of SiD2 + D2: kinetic study

    Directory of Open Access Journals (Sweden)

    Al-Rubaiey Najem A.

    2017-01-01

    Full Text Available Silylenes (silanediyls have made an important impact on organosilicon chemistry even if it is of more recent foundation than carbenes in organic chemistry and much less complete. These species are highly reactive intermediates. They play a central role in the chemical vapour deposition (CVD of various silicon-containing thin films which have a technological importance in microelectronics as well as in the dry etching processes of silicon wafers. Spectroscopic methods have been developed to observe these species, a necessary pre-requisite to their direct monitoring. In this work, deuterated phenylsilane precursor, PhSiD3 was chosen for SiD2 because its analogue phenylsilane, PhSiH3 proved to be a good precursor for SiH2 and the high quality decay signals observed revealed that SiD2 be readily detected from PhSiD3 and that if other decomposition pathways (e.g. PhSiD + D2 are occurring, they do not effect measurements of the rate constants for SiD2. The absorption spectrum of SiD2 formed from the flash photolysis of a mixture of PhSiD3 and SF6 at 193nm were found in the region 17384-17391 cm-1 with strong band at 17387.07 cm-1. This single rotational line of pQ1 was chosen to monitor SiD2 removal. Time-resolved studies of SiD2 have been carried out to obtain rate constants for its bimolecular reactions with D2. The reactions were studied over the pressure range 5-100 Torr (in SF6 bath gas at four temperatures in the range 298-498K. Single decay from 10 photolysis laser shots were averaged and found to give reasonable first-order kinetics fits. Second order kinetics were obtained by pressure dependence of the pseudo first order decay constants and substance D2 pressures within experimental error. The reaction was found to be weakly pressure dependent at all temperatures, consistent with a third-body mediated association process. In addition, SiH2+ H2 reaction is approximately ca. 60% faster than SiD2+D2 reaction. Theoretical extrapolations (using

  12. Spectroscopic characterization, antimicrobial activity and molecular docking study of novel azo-imine functionalized sulphamethoxazoles

    Science.gov (United States)

    Sahu, Nilima; Mondal, Sudipa; Naskar, Kaushik; Mahapatra, Ananya Das; Gupta, Suvroma; Slawin, Alexandra M. Z.; Chattopadhyay, Debprasad; Sinha, Chittaranjan

    2018-03-01

    [SMXsbnd Ndbnd Nsbnd C6H3sbnd (p-OH)(msbnd CHO)] (1) reacts with ArNH2 to synthesize Schiff bases, [SMXsbnd Ndbnd Nsbnd C6H3sbnd (psbnd OH)(msbnd HCdbnd Nsbnd Ar)] (Ar = sbnd C6H5 (2a), sbnd C6H4sbnd psbnd CH3 (2b), sbnd C6H4sbnd psbnd OCH3 (2c), sbnd C6H4sbnd psbnd Cl (2d), sbnd C6H4sbnd psbnd NO2 (2e), sbnd C10H7 (2f)) and the products have been assessed for antibacterial properties against Gram positive bacteria, B. subtillis: IC50 (μg/ml): 39.2 (1), 60.1 (2a), 64.0 (2b), 85.6 (2c), 55.1 (2d), 88.4 (2e) and 65.1 (2f); and Gram negative bacteria, E. coli: IC50 (μg/ml): 159.0 (1), 151.4 (2a), 155.3 (2b), 140 (2c), 156.0 (2d), 153.5 (2e) and 157 (2f). The cell line toxicity (Vero cells) has also been evaluated with these compounds and EC50 (μg/ml) values are 129.9 (1), 74.2 (2a) and 93.0 (2b), 191.9 (2c), 99.1 (2d), 93.2 (2e) and 62.0 (2f). The anti-viral efficiency against harpies virus (HSVsbnd 1F ATCC-733) infection demonstrates that the compound 1 has highest selectivity index (CC50/EC50), 5.06 than the compounds 2a-f (CC50/EC50: 1.18 (2a), 1.42 (2b), 3.50 (2c), 1.45 (2d), 1.58 (2e), 1.29 (2f)). The compounds have been spectroscopically characterized and the structural confirmation has been established in one case by single crystal X-ray diffraction studies of 2c. In silico Molecular Docking study has been done using optimized geometries of the compounds to search the most favored binding mode of these drugs and hence useful to explain their competitive drug efficiency.

  13. Spectroscopic characterization approach to study surfactants effect on ZnO 2 nanoparticles synthesis by laser ablation process

    Science.gov (United States)

    Drmosh, Q. A.; Gondal, M. A.; Yamani, Z. H.; Saleh, T. A.

    2010-05-01

    Zinc peroxide nanoparticles having grain size less than 5 nm were synthesized using pulsed laser ablation in aqueous solution in the presence of different surfactants and solid zinc target in 3% H 2O 2. The effect of surfactants on the optical and structure of ZnO 2 was studied by applying different spectroscopic techniques. Structural properties and grain size of the synthesized nanoparticles were studied using XRD method. The presence of the cubic phase of zinc peroxide in all samples was confirmed with XRD, and the grain sizes were 4.7, 3.7, 3.3 and 2.8 nm in pure H 2O 2, and H 2O 2 mixed with SDS, CTAB and OGM respectively. For optical characterization, FTIR transmittance spectra of ZnO 2 nanoparticles prepared with and without surfactants show a characteristic ZnO 2 absorption at 435-445 cm -1. FTIR spectrum revealed that the adsorbed surfactants on zinc peroxide disappeared in case of CTAB and OGM while it appears in case of SDS. This could be due to high critical micelles SDS concentration comparing with others which is attributed to the adsorption anionic nature of this surfactant. Both FTIR and UV-vis spectra show a red shift in the presence of SDS and blue shift in the presence of CTAB and OGM. The blue shift in the absorption edge indicates the quantum confinement property of nanoparticles. The zinc peroxide nanoparticles prepared in additives-free media was also characterized by Raman spectra which show the characteristic peaks at 830-840 and 420-440 cm -1.

  14. Spectroscopic characterization approach to study surfactants effect on ZnO{sub 2} nanoparticles synthesis by laser ablation process

    Energy Technology Data Exchange (ETDEWEB)

    Drmosh, Q.A. [Laser Research Group, Physics Department, King Fahd University of Petroleum and Minerals, Dhahran 31261 (Saudi Arabia); Center of Excellence in Nanotechnology (CENT), King Fahd University of Petroleum and Minerals, Dhahran 31261 (Saudi Arabia); Gondal, M.A., E-mail: magondal@kfupm.edu.sa [Laser Research Group, Physics Department, King Fahd University of Petroleum and Minerals, Dhahran 31261 (Saudi Arabia); Center of Excellence in Nanotechnology (CENT), King Fahd University of Petroleum and Minerals, Dhahran 31261 (Saudi Arabia); Yamani, Z.H. [Laser Research Group, Physics Department, King Fahd University of Petroleum and Minerals, Dhahran 31261 (Saudi Arabia); Center of Excellence in Nanotechnology (CENT), King Fahd University of Petroleum and Minerals, Dhahran 31261 (Saudi Arabia); Saleh, T.A. [Center of Excellence in Nanotechnology (CENT), King Fahd University of Petroleum and Minerals, Dhahran 31261 (Saudi Arabia); Chemistry Department, King Fahd University of Petroleum and Minerals, Dhahran 31261 (Saudi Arabia)

    2010-05-01

    Zinc peroxide nanoparticles having grain size less than 5 nm were synthesized using pulsed laser ablation in aqueous solution in the presence of different surfactants and solid zinc target in 3% H{sub 2}O{sub 2}. The effect of surfactants on the optical and structure of ZnO{sub 2} was studied by applying different spectroscopic techniques. Structural properties and grain size of the synthesized nanoparticles were studied using XRD method. The presence of the cubic phase of zinc peroxide in all samples was confirmed with XRD, and the grain sizes were 4.7, 3.7, 3.3 and 2.8 nm in pure H{sub 2}O{sub 2}, and H{sub 2}O{sub 2} mixed with SDS, CTAB and OGM respectively. For optical characterization, FTIR transmittance spectra of ZnO{sub 2} nanoparticles prepared with and without surfactants show a characteristic ZnO{sub 2} absorption at 435-445 cm{sup -1}. FTIR spectrum revealed that the adsorbed surfactants on zinc peroxide disappeared in case of CTAB and OGM while it appears in case of SDS. This could be due to high critical micelles SDS concentration comparing with others which is attributed to the adsorption anionic nature of this surfactant. Both FTIR and UV-vis spectra show a red shift in the presence of SDS and blue shift in the presence of CTAB and OGM. The blue shift in the absorption edge indicates the quantum confinement property of nanoparticles. The zinc peroxide nanoparticles prepared in additives-free media was also characterized by Raman spectra which show the characteristic peaks at 830-840 and 420-440 cm{sup -1}.

  15. Spectroscopic characterization approach to study surfactants effect on ZnO2 nanoparticles synthesis by laser ablation process

    International Nuclear Information System (INIS)

    Drmosh, Q.A.; Gondal, M.A.; Yamani, Z.H.; Saleh, T.A.

    2010-01-01

    Zinc peroxide nanoparticles having grain size less than 5 nm were synthesized using pulsed laser ablation in aqueous solution in the presence of different surfactants and solid zinc target in 3% H 2 O 2 . The effect of surfactants on the optical and structure of ZnO 2 was studied by applying different spectroscopic techniques. Structural properties and grain size of the synthesized nanoparticles were studied using XRD method. The presence of the cubic phase of zinc peroxide in all samples was confirmed with XRD, and the grain sizes were 4.7, 3.7, 3.3 and 2.8 nm in pure H 2 O 2 , and H 2 O 2 mixed with SDS, CTAB and OGM respectively. For optical characterization, FTIR transmittance spectra of ZnO 2 nanoparticles prepared with and without surfactants show a characteristic ZnO 2 absorption at 435-445 cm -1 . FTIR spectrum revealed that the adsorbed surfactants on zinc peroxide disappeared in case of CTAB and OGM while it appears in case of SDS. This could be due to high critical micelles SDS concentration comparing with others which is attributed to the adsorption anionic nature of this surfactant. Both FTIR and UV-vis spectra show a red shift in the presence of SDS and blue shift in the presence of CTAB and OGM. The blue shift in the absorption edge indicates the quantum confinement property of nanoparticles. The zinc peroxide nanoparticles prepared in additives-free media was also characterized by Raman spectra which show the characteristic peaks at 830-840 and 420-440 cm -1 .

  16. Study of oxide/metal/oxide thin films for transparent electronics and solar cells applications by spectroscopic ellipsometry

    Directory of Open Access Journals (Sweden)

    Mihaela Girtan

    2017-05-01

    Full Text Available A comprehensive study of a class of Oxide/Metal/Oxide (Oxide = ITO, AZO, TiO2 and Bi2O3, Metal = Au thin films was done by correlating the spectrophotometric studies with the ellispometric models. Films were deposited by successive sputtering from metallic targets In:Sn, Zn:Al, Ti and Bi in reactive atmosphere (for the oxide films and respective inert atmosphere (for the metallic Au interlayer films on glass substrates. The measurements of optical constants n—the refractive index and k—the extinction coefficient, at different incident photon energies for single oxide films and also for the three layers films oxide/metal/oxide samples were made using the spectroscopic ellipsometry (SE technique. The ellipsometry modelling process was coupled with the recorded transmission spectra data of a double beam spectrophotometer and the best fitting parameters were obtained not only by fitting the n and k experimental data with the dispersion fitting curves as usual is practiced in the most reported data in literature, but also by comparing the calculated the transmission coefficient from ellipsometry with the experimental values obtained from direct spectrophotometry measurements. In this way the best dispersion model was deduced for each sample. Very good correlations were obtained for the other different thin films characteristics such as the films thickness, optical band gap and electrical resistivity obtained by other measurements and calculation techniques. The ellipsometric modelling, can hence give the possibility in the future to predict, by ellipsometric simulations, the proper device architecture in function of the preferred optical and electrical properties.

  17. Spectroscopic Study of Recombination in the Early Afterglow of a Helium Plasma

    Energy Technology Data Exchange (ETDEWEB)

    Stevefelt, J

    1968-02-15

    Some properties of a decaying helium plasma have been studied using time resolved spectroscopy and probe diagnostics. The plasma was produced in a pulsed, repetitive, hot cathode discharge in helium at a pressure 11 torr , and the light emitted in the afterglow of the discharge was measured by means of a spectrometer-photomultiplier combination. Single photoelectrons were counted on a scaler during a preset gate time of each discharge cycle, and after a preset number of cycles recorded on punched tape. The spectrometer was calibrated for absolute intensity measurements of the spectral lines of atomic helium. The overall conductance of the positive column was determined by measuring the voltage difference between two probes inserted into the plasma, passing a very small current pulse between the anode and cathode in the afterglow. Heavier current pulses were used to heat the free electrons selectively, thus providing so-called 'afterglow quenching'. From the measured absolute intensities of the helium lines, the number densities of the excited states of helium were calculated. All levels with principal quantum number n {>=} 8 were found to be in near Saha equilibrium with the free electrons at a temperature 1,275 deg K in the early afterglow (15-35 {mu}s after end of the discharge). By measuring the absolute intensities of some of the molecular helium bands, an estimate of the rate of conversion of atomic helium ions into molecular helium ions was obtained. The atomic line radiation, as well as the molecular band radiation, was assumed to result from collisional-radiative recombination of atomic and molecular helium ions, respectively. The rate of recombination down to the metastable level n = 2 was obtained from the measured line intensities. By adding the rate of ambipolar diffusion, calculated from known literature data, quite good agreement with the measured decay rate for the electron density was found. The measured line intensities were also used to calculate

  18. 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

  19. Raman spectroscopic studies on single supersaturated droplets of sodium and magnesium acetate.

    Science.gov (United States)

    Wang, Liang-Yu; Zhang, Yun-Hong; Zhao, Li-Jun

    2005-02-03

    Raman spectroscopy was used to study structural changes, in particular, the formation of contact-ion pairs in supersaturated aqueous NaCH(3)COO and Mg(CH(3)COO)(2) droplets at ambient temperatures. The single droplets levitated in an electrodynamic balance (EDB), lost water, and became supersaturated when the relative humidity (RH) decreased. For NaCH(3)COO droplet the water-to-solute molar ratio (WSR) was 3.87 without solidification when water molecules were not enough to fill in the first hydration layer of Na(+), in favor of the formation of contact-ion pairs. However, the symmetric stretching vibration band (nu(3) mode) of free -COO(-) constantly appeared at 1416 cm(-1), and no spectroscopic information related to monodentate, bidentate, or bridge bidentate contact-ion pairs was observed due to the weak interactions between the Na(+) and acetate ion. On the other hand, the band of methyl deformation blue shifted from 1352 to 1370 cm(-1) (at RH = 34.2%, WSR = 2.43), corresponding to the solidification process of a novel metastable phase in the highly supersaturated solutions. With further decreasing RH, a small amount of supersaturated solution still existed and was proposed to be hermetically covered by the metastable phase of the particle. In contrast, the interaction between Mg(2+) and acetate ion is much stronger. When WSR decreased from 21.67 to 2.58 for the Mg(CH(3)COO)(2) droplet, the band of C-C-symmetric stretching (nu(4) mode) had a blue shift from 936 to 947 cm(-1). The intensity of the two new shoulders (approximately 1456 and approximately 1443 cm(-1)) of the nu(3) band of free -COO(-) at 1420 cm(-1) increased with the decrease of WSR. These changes were attributed to the formation of contact-ion pairs with bidentate structures. In particular, the small frequency difference between the shoulder at approximately 1443 cm(-1) and the nu(3) band of the free -COO(-) group (approximately 1420 cm(-1)) was proposed to be related to the formation of a chain

  20. Physics studies in Europe; a comparative study

    NARCIS (Netherlands)

    Steenstrup, S; dalle Rose, LFD; Jones, WG; Tugulea, L; van Steenwijk, FJ

    What are the differences and similarities between physics studies at different universities across Europe (here the definition of Europe is broad)? How much does a student have to work to obtain a degree in physics? Questions like those prompted EUPEN (European Physics Education Network) to make a

  1. Spectroscopic and molecular modeling studies of N-(4-(3-methyl-3-phenylcyclobutyl-3-phenylthiazole-2(3H-ylideneaniline by using experimental and density functional methods

    Directory of Open Access Journals (Sweden)

    Fatih Şen

    2017-05-01

    Full Text Available In the present study, a combined experimental and computational study on molecular structure and spectroscopic characterization on the title compound has been reported. The crystal was synthesized and its molecular structure brought to light by X-ray single crystal structure determination. The spectroscopic properties of the compound were examined by FT-IR and NMR (1H and 13C techniques. FT-IR spectra of the target compound in solid state were observed in the region 4000–400 cm−1. The 1H and 13C NMR spectra were recorded in CDCl3 solution. The molecular geometries were those obtained from the X-ray structure determination optimized using the density functional theory (DFT/B3LYP method with the 6-31G(d, p and 6-31G+(d, p basis set in ground state. From the optimized geometry of the molecule, geometric parameters (bond lengths, bond angles and torsion angles, vibrational assignments and chemical shifts of the title compound have been calculated theoretically and compared with those of experimental data. Besides, molecular electrostatic potential (MEP, frontier molecular orbitals (FMOs, Mulliken population analysis, Thermodynamic properties and non-linear optical (NLO properties of the title molecule were investigated by theoretical calculations.

  2. A subspace approach to high-resolution spectroscopic imaging.

    Science.gov (United States)

    Lam, Fan; Liang, Zhi-Pei

    2014-04-01

    To accelerate spectroscopic imaging using sparse sampling of (k,t)-space and subspace (or low-rank) modeling to enable high-resolution metabolic imaging with good signal-to-noise ratio. The proposed method, called SPectroscopic Imaging by exploiting spatiospectral CorrElation, exploits a unique property known as partial separability of spectroscopic signals. This property indicates that high-dimensional spectroscopic signals reside in a very low-dimensional subspace and enables special data acquisition and image reconstruction strategies to be used to obtain high-resolution spatiospectral distributions with good signal-to-noise ratio. More specifically, a hybrid chemical shift imaging/echo-planar spectroscopic imaging pulse sequence is proposed for sparse sampling of (k,t)-space, and a low-rank model-based algorithm is proposed for subspace estimation and image reconstruction from sparse data with the capability to incorporate prior information and field inhomogeneity correction. The performance of the proposed method has been evaluated using both computer simulations and phantom studies, which produced very encouraging results. For two-dimensional spectroscopic imaging experiments on a metabolite phantom, a factor of 10 acceleration was achieved with a minimal loss in signal-to-noise ratio compared to the long chemical shift imaging experiments and with a significant gain in signal-to-noise ratio compared to the accelerated echo-planar spectroscopic imaging experiments. The proposed method, SPectroscopic Imaging by exploiting spatiospectral CorrElation, is able to significantly accelerate spectroscopic imaging experiments, making high-resolution metabolic imaging possible. Copyright © 2014 Wiley Periodicals, Inc.

  3. Multireference configuration interaction study on spectroscopic properties of low-lying electronic states of As2 molecule

    International Nuclear Information System (INIS)

    Wang Jie-Min; Liu Qiang

    2013-01-01

    The potential energy curves (PECs) of four electronic states (X 1 Σ g + , e 3 Δ u , a 3 Σ u − , and d 3 Π g ) of an As 2 molecule are investigated employing the complete active space self-consistent field (CASSCF) method followed by the valence internally contracted multireference configuration interaction (MRCI) approach in conjunction with the correlation-consistent aug-cc-pV5Z basis set. The effect on PECs by the relativistic correction is taken into account. The way to consider the relativistic correction is to employ the second-order Douglas-Kroll Hamiltonian approximation. The correction is made at the level of a cc-pV5Z basis set. The PECs of the electronic states involved are extrapolated to the complete basis set limit. With the PECs, the spectroscopic parameters (T e , R e , ω e , ω e x e , ω e y e , α e , β e , γ e , and B e ) of these electronic states are determined and compared in detail with those reported in the literature. Excellent agreement is found between the present results and the experimental data. The first 40 vibrational states are studied for each electronic state when the rotational quantum number J equals zero. In addition, the vibrational levels, inertial rotation and centrifugal distortion constants of d 3 Π g electronic state are reported which are in excellent agreement with the available measurements. Comparison with the experimental data shows that the present results are both reliable and accurate. (atomic and molecular physics)

  4. 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...

  5. Enzymatic synthesis of tRNA-peptide conjugates and spectroscopic studies of fluorine-modified RNA

    International Nuclear Information System (INIS)

    Graber, D.

    2010-01-01

    possess the naturally occurring nucleoside modifications. Hence, an alternative process for access to 5'-fragments containing these modifications was needed. Starting from wild-type tRNA, a DNA-enzyme mediated position-specific cleavage at the desired cleavage site was elaborated. For quantitative cleavage, the introduction of repeated temperature cycles was inevitable. Dephosphorylation of the so obtained 2',3'-cyclophosphate cleavage products had to be performed prior to ligating the wild-type 5'-fragment by T4 RNA ligase to the chimeric 3'-fragment yielding the fully modified tRNA-peptide conjugate. The broad applicability of that approach was demonstrated by successful ligation of various tRNA, and tRNA from different species. In the second part of this thesis fluorinated nucleic acids were applied to 19F NMR spectroscopic investigations. One subproject concerned fluorinated nucleic acids for probing secondary structures. For that reason, a 2,4-difluorotoluyl-ribofuranose phosphoramidite was synthesized and site-specifically incorporated into oligonucleotides. As a proof of principle, the differentiation between monomolecular and bimolecular melting transitions was demonstrated by monitoring the temperature dependent alterations in the chemical shift signatures. It was also shown that oligonucleotides of self-complementary sequences - which simultaneously adopt different secondary structures - can be analyzed in terms of quantification of the coexisting populations. Moreover, melting temperatures determined by 19F NMR spectroscopy were in excellent accordance with those found using traditional UV-techniques. In another subproject, the interaction of tRNA pseudouridine synthase (TruB) with its TΨC loop tRNA substrate was studied using 19F NMR spectroscopy. So far, published contributions have focused on 5-fluorouridine substrate/enzyme reactions which were expected to result in a stable covalently linked RNA-enzyme complex. However, the enzyme was capable of

  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. astronomia argentina.org.ar/b55/boletin_55.pdf

  7. Multiple spectroscopic studies of the structural conformational changes of human serum albumin—Essential oil based nanoemulsions conjugates

    International Nuclear Information System (INIS)

    Sekar, Gajalakshmi; Sugumar, Saranya; Mukherjee, Amitava; Chandrasekaran, Natarajan

    2015-01-01

    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

  8. Multi-spectroscopic studies on the interaction of human serum albumin with astilbin: Binding characteristics and structural analysis

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Jin; Li, Shuang; Peng, Xialian; Yu, Qing [Key Laboratory for the Chemistry and Molecular Engineering of Medicinal Resources, Department Chemistry and Chemical Engineering, Guangxi Normal University, Ministry of Education of China, Guilin 541004 (China); Bian, Hedong, E-mail: gxnuchem312@yahoo.com.cn [Key Laboratory for the Chemistry and Molecular Engineering of Medicinal Resources, Department Chemistry and Chemical Engineering, Guangxi Normal University, Ministry of Education of China, Guilin 541004 (China); Huang, Fuping [Key Laboratory for the Chemistry and Molecular Engineering of Medicinal Resources, Department Chemistry and Chemical Engineering, Guangxi Normal University, Ministry of Education of China, Guilin 541004 (China); Liang, Hong, E-mail: lianghongby@yahoo.com.cn [Key Laboratory for the Chemistry and Molecular Engineering of Medicinal Resources, Department Chemistry and Chemical Engineering, Guangxi Normal University, Ministry of Education of China, Guilin 541004 (China)

    2013-04-15

    Five spectroscopic techniques were used to investigate the interaction of astilbin (ASN) with human serum albumin (HSA). UV–vis absorption measurements prove that ASN–HSA complex can be formed. The analysis of fluorescence spectra reveal that in the presence of ASN, quenching mechanism of HSA is considered as static quenching. The quenching rate constant k{sub q}, K{sub SV} and the binding constant K were estimated. According to the van't Hoff equation, the thermodynamic parameters enthalpy change (ΔΗ) and entropy change (ΔS) were calculated to be −12.94 kJ mol{sup −1} and 35.92 J mol{sup −1} K{sup −1}, respectively. These indicate that the hydrophobic interaction is the major forces between ASN and HSA, but the hydrogen bond interaction cannot be excluded. The changes in the secondary structure of HSA which was induced by ASN were determined by circular dichroism (CD), Fourier transform infrared spectroscopy (FT-IR) and Raman spectroscopy. -- Graphical abstract: In this paper, the interaction of HSA with ASN was systematically studied under simulated physiological conditions by using UV–vis absorption, CD, FT-IR, fluorescence and Raman spectroscopic approaches. The quenching constant k{sub q}, K{sub SV} and the binding constant K were estimated. The changes in the secondary structure of HSA were studied by Circular dichroism (CD), Fourier transform infrared spectroscopy (FT-IR) and Raman spectroscopy. The UV–visible absorption spectra of HSA in the absence and presence of different concentration of ASN (1) and fluorescence spectra of HSA in the absence and the presence of ASN (2). Highlights: ► Interaction of ASN and HSA has been studied by five spectroscopic techniques. ► Hydrophobic interaction is the major forces between ASN and HSA. ► Binding of ASN induced the changes in the secondary structure of HSA.

  9. 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

  10. 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

  11. Raman Spectroscopic Studies of YBa{sub 2}Cu{sub 3}O{sub 7} Coated Conductors

    Energy Technology Data Exchange (ETDEWEB)

    Choi, Mi Kyeung; Mnh, Nguyen Van; Bae, J. S.; Jo, William; Yang, In Sang [Ewha Womans University, Seoul (Korea, Republic of); Ko, Rock Kil; Ha, Hong Soo; Park, Chan [Korea Electrotecnology Research Institute, Changwon (Korea, Republic of)

    2005-04-15

    We present results of Raman spectroscopic studies of superconducting YBa{sub 2}Cu{sub 3}O{sub 7} (YBCO) coated conductors. Raman scattering is used to characterize optical phonon modes, oxygen content, c-axis misalignment, and second phases of the YBCO coated conductors at a micro scale. A two-dimensional mapping of Raman spectra with transport properties has been performed to elucidate the effect of local propertied on current path and superconducting phase. The information taken from the local measurement will be useful for optimizing the process condition.

  12. VESUVIO: a novel instrument for performing spectroscopic studies in condensed matter with eV neutrons at the ISIS facility

    Science.gov (United States)

    Senesi, R.; Andreani, C.; Bowden, Z.; Colognesi, D.; Degiorgi, E.; Fielding, A. L.; Mayers, J.; Nardone, M.; Norris, J.; Praitano, M.; Rhodes, N. J.; Stirling, W. G.; Tomkinson, J.; Uden, C.

    2000-03-01

    The VESUVIO project aims to provide unique prototype instrumentation at the ISIS-pulsed neutron source and to establish a routine experimental and theoretical program in neutron scattering spectroscopy at eV energies. This instrumentation will be specifically designed for high momentum, (20 Å-11 eV) inelastic neutron scattering studies of microscopic dynamical processes in materials and will represent a unique facility for EU researchers. It will allow to derive single-particle kinetic energies and single-particle momentum distributions, n(p), providing additional and/or complementary information to other neutron inelastic spectroscopic techniques.

  13. Study of binding interaction between anthelmintic 2, 3-dihydroquinazolin-4-ones with bovine serum albumin by spectroscopic methods

    Energy Technology Data Exchange (ETDEWEB)

    Hemalatha, K.; Madhumitha, G., E-mail: madhumitha.g@vit.ac.in

    2016-10-15

    A new series of brominated derivatives of 2, 3-dihydroquinazolin-4(1H)-one were synthesized and their structures were confirmed using IR, NMR and mass spectra. The synthesized derivatives were screened for their in vitro anthelmintic activity. The investigations on interaction of the bioactive compound, 2i with bovine serum albumin (BSA) were evaluated. The quenching mechanism of the compound, 2i was deduced based on the results of Stern–Volmer equation. The number of binding site, prediction of binding site region and the changes in the secondary structure of protein were predicted using various spectroscopic studies.

  14. Randomized, interventional, prospective, comparative study to ...

    African Journals Online (AJOL)

    Randomized, interventional, prospective, comparative study to evaluate the antihypertensive efficacy and tolerability of ramipril versus telmisartan in stage 1 hypertensive patients with diabetes mellitus.

  15. Acid-base titrations of functional groups on the surface of the thermophilic bacterium Anoxybacillus flavithermus: comparing a chemical equilibrium model with ATR-IR spectroscopic data.

    Science.gov (United States)

    Heinrich, Hannah T M; Bremer, Phil J; Daughney, Christopher J; McQuillan, A James

    2007-02-27

    Acid-base functional groups at the surface of Anoxybacillus flavithermus (AF) were assigned from the modeling of batch titration data of bacterial suspensions and compared with those determined from in situ infrared spectroscopic titration analysis. The computer program FITMOD was used to generate a two-site Donnan model (site 1: pKa = 3.26, wet concn = 2.46 x 10(-4) mol g(-1); site 2: pKa = 6.12, wet concn = 6.55 x 10(-5) mol g(-1)), which was able to describe data for whole exponential phase cells from both batch acid-base titrations at 0.01 M ionic strength and electrophoretic mobility measurements over a range of different pH values and ionic strengths. In agreement with information on the composition of bacterial cell walls and a considerable body of modeling literature, site 1 of the model was assigned to carboxyl groups, and site 2 was assigned to amino groups. pH difference IR spectra acquired by in situ attenuated total reflection infrared (ATR-IR) spectroscopy confirmed the presence of carboxyl groups. The spectra appear to show a carboxyl pKa in the 3.3-4.0 range. Further peaks were assigned to phosphodiester groups, which deprotonated at slightly lower pH. The presence of amino groups could not be confirmed or discounted by IR spectroscopy, but a positively charged group corresponding to site 2 was implicated by electrophoretic mobility data. Carboxyl group speciation over a pH range of 2.3-10.3 at two different ionic strengths was further compared to modeling predictions. While model predictions were strongly influenced by the ionic strength change, pH difference IR data showed no significant change. This meant that modeling predictions agreed reasonably well with the IR data for 0.5 M ionic strength but not for 0.01 M ionic strength.

  16. Study of radiation heating (part 1). UR spectroscopic characteristics of radiant heat source

    Energy Technology Data Exchange (ETDEWEB)

    Nagaoka, Yoshikazu; Ajisaka, Kazuhiro; Toyonaga, Hajime; Kitahata, Hiroki; Oshida, Shun' ichi; Sugihara, Tomonori

    1987-09-01

    There are many IR permeable substances. When this is heated with IR beam, UR beam penetrated into the substance and heat up the substance from the inside. In this case, the inside gets hot quicker than the surface which gives much difference in the finish of the product. Characteristics of permeation and absorption of the IR beam vary by the type of the substance and the wave-length of the UR beam. Examples of effectiveness of far infra-red heater are: Baking of rice cake. Baking of PVC granules as a slip-stop for a working gloves. Far infra-red sauna (sweating effect around 50/sup 0/C). Tokyo Gas Co., Ltd. and other companies introduced an IR spectroscopic radiometer of Minarad Systems of USA to establish a data exchange system in 1984. The spectroscopic radio-meter system consists of 3 components, i.e., a spectrophotometric radiometer, a black body furnace, and a computer for data processing. (14 figs, 5 tabs)

  17. 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.

  18. 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

    2018-05-01

    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 data set, and discuss its ability to find groups of highly similar objects, including spectroscopic twins. Using the similarity matrix to search the data set 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 data set, 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.

  19. Time-Resolved Emission Spectroscopic Study of Laser-Induced Steel Plasmas

    International Nuclear Information System (INIS)

    Shah, M. L.; Pulhani, A. K.; Suri, B. M.; Gupta, G. P.

    2013-01-01

    Laser-induced steel plasma is generated by focusing a Q-switched Nd:YAG visible laser (532 nm wavelength) with an irradiance of ∼ 1 × 10 9 W/cm 2 on a steel sample in air at atmospheric pressure. An Echelle spectrograph coupled with a gateable intensified charge-coupled detector is used to record the plasma emissions. Using time-resolved spectroscopic measurements of the plasma emissions, the temperature and electron number density of the steel plasma are determined for many times of the detector delay. The validity of the assumption by the spectroscopic methods that the laser-induced plasma (LIP) is optically thin and is also in local thermodynamic equilibrium (LTE) has been evaluated for many delay times. From the temporal evolution of the intensity ratio of two Fe I lines and matching it with its theoretical value, the delay times where the plasma is optically thin and is also in LTE are found to be 800 ns, 900 ns and 1000 ns.

  20. Estudo comparativo da matéria orgânica de diferentes classes de solos de altitude do sul do Brasil por técnicas convencionais e espectroscópicas Comparative study of organic matter from different high-altitude soil classes in south Brazil by conventional and spectroscopic techniques

    Directory of Open Access Journals (Sweden)

    Deborah Pinheiro Dick

    2008-12-01

    Full Text Available A região dos Campos de Cima da Serra, RS, apresenta solos com elevados teores de matéria orgânica (MOS, sendo freqüente teores altos de Al trocável. A proposta deste trabalho foi investigar a qualidade da MOS de amostras de camadas superficiais (0 a 10 cm de oito solos representativos da região (dois Neossolos, dois Gleissolos, três Cambissolos e um Latossolo sob pastagem nativa, com os seguintes objetivos: avaliar seu comportamento diante da desmineralização da amostra com solução de HF; determinar a sua composição química; e investigar a influência do Al trocável e dos óxidos de Fe na qualidade da MOS. A matéria orgânica foi concentrada com solução de HF 10 cL L-1 e posteriormente avaliada por análise elementar e espectroscopias de FTIR e de RMN 13C CP/MAS. A fração da massa recuperada (5,8 a 10 % após tratamento com HF correlacionou-se com teor de C original do solo, enquanto a proporção de C recuperado (47 a 86 % correlacionouse inversamente com o teor de óxidos de Fe. Esse resultado indica que parte da MOS encontra-se associada a esses minerais nesses ambientes. Os teores de estruturas C O-alquil totais (52 a 59 % foram elevados e os valores de índice I1630/I2920(FTIR foram baixos, evidenciando baixo grau de decomposição e de humificação da MOS desses solos.Soils in the region of Campos de Cima da Serra, RS, have high organic matter contents (SOM and high levels of exchangeable Al. This study aimed to investigate the SOM quality of surface samples (0-10 cm of eight representative soils from the region (two Neossols, two Gleissols, three Cambissols, one Latosol under native pasture. The objectives were to evaluate the sample behaviour under demineralization with HF solution, to determine the chemical composition and the influence of exchangeable Al and iron oxides on it. The SOM was concentrated with 10 % (v/v HF solution and then submitted to elemental analysis, FTIR and 13C NMR CP/MAS spectroscopy. The

  1. 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.

  2. PHOTOMETRIC, SPECTROSCOPIC, AND ORBITAL PERIOD STUDY OF THREE EARLY-TYPE SEMI-DETACHED SYSTEMS: XZ AQL, UX HER, AND AT PEG

    Energy Technology Data Exchange (ETDEWEB)

    Zola, S. [Astronomical Observatory, Jagiellonian University, ul. Orla 171, PL-30-244 Krakow (Poland); Baştürk, Ö.; Şenavcı, H. V.; Özavcı, İ.; Yılmaz, M. [Ankara University, Faculty of Science, Department of Astronomy and Space Sciences, Tandoğan, TR-06100, Ankara (Turkey); Liakos, A. [Institute for Astronomy, Astrophysics, Space Applications and Remote Sensing, National Observatory of Athens, Penteli, Athens (Greece); Gazeas, K. [Department of Astrophysics, Astronomy and Mechanics, National and Kapodistrian University of Athens, Zografos, Athens (Greece); Nelson, R. H. [1393 Garvin Street, Prince George, BC V2M 3Z1 (Canada); Zakrzewski, B., E-mail: szola@oa.uj.edu.pl [Mt Suhora Observatory, Pedagogical University, ul. Podchorazych 2, PL-30-084 Krakow (Poland)

    2016-08-01

    In this paper, we present a combined photometric, spectroscopic, and orbital period study of three early-type eclipsing binary systems: XZ Aql, UX Her, and AT Peg. As a result, we have derived the absolute parameters of their components and, on that basis, we discuss their evolutionary states. Furthermore, we compare their parameters with those of other binary systems and with theoretical models. An analysis of all available up-to-date times of minima indicated that all three systems studied here show cyclic orbital changes; their origin is discussed in detail. Finally, we performed a frequency analysis for possible pulsational behavior, and as a result we suggest that XZ Aql hosts a δ Scuti component.

  3. Application of comparative vibrational spectroscopic and mechanistic studies in analysis of fisetin structure.

    Science.gov (United States)

    Dimitrić Marković, Jasmina M; Marković, Zoran S; Milenković, Dejan; Jeremić, Svetlana

    2011-12-01

    This paper addresses experimental and theoretical research in fisetin (2-(3,4-dihydroxyphenyl)-3,7-dihydroxychromen-4-one) structure by means of experimental IR and Raman spectroscopies and mechanistic calculations. Density Functional Theory calculations, with M05-2X functional and the 6-311+G (2df, p) basis set implemented in the Gaussian 09 package, are performed with the aim to support molecular structure, vibrational bands' positions and their intensities. Potential energy distribution (PED) values and the description of the largest vibrational contributions to the normal modes are calculated. The most intense bands appear in the 1650-1500 cm(-1) wavenumber region. This region involves a combination of the CO, C2C3 and C-C stretching vibrational modes. Most of the bands in the 1500-1000 cm(-1) range involve C-C stretching, O-C stretching and in-plane C-C-H, C-O-H, C-C-O and C-C-C bending vibrations of the rings. The region below 1000 cm(-1) is characteristic to the combination of in plane C-C-C-H, H-C-C-H, C-C-C-C, C-C-O-C and out of plane O-C-C-C, C-C-O-C, C-C-C-C torsional modes. The Raman spectra of baicalein and quercetin were used for qualitative comparison with fisetin spectrum and verification of band assignments. The applied detailed vibrational spectral analysis and the assignments of the bands, proposed on the basis of fundamentals, reproduced the experimental results with high degree of accuracy. Copyright © 2011 Elsevier B.V. All rights reserved.

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

    Indian Academy of Sciences (India)

    Administrator

    31G*) perturbation level of theory. Botschwina. 32,33 ... procedure (G2 theory), based on ab initio molecular orbital theory ...... Hopefully, this present work will motivate experi- mentalists to .... Huber K P and Herzberg G 1979 Molecular spectra.

  5. Application of comparative vibrational spectroscopic and mechanistic studies in analysis of fisetin structure

    Science.gov (United States)

    Dimitrić Marković, Jasmina M.; Marković, Zoran S.; Milenković, Dejan; Jeremić, Svetlana

    2011-12-01

    This paper addresses experimental and theoretical research in fisetin (2-(3,4-dihydroxyphenyl)-3,7-dihydroxychromen-4-one) structure by means of experimental IR and Raman spectroscopies and mechanistic calculations. Density Functional Theory calculations, with M05-2X functional and the 6-311+G (2df, p) basis set implemented in the Gaussian 09 package, are performed with the aim to support molecular structure, vibrational bands' positions and their intensities. Potential energy distribution (PED) values and the description of the largest vibrational contributions to the normal modes are calculated. The most intense bands appear in the 1650-1500 cm -1 wavenumber region. This region involves a combination of the C dbnd O, C2 dbnd C3 and C-C stretching vibrational modes. Most of the bands in the 1500-1000 cm -1 range involve C-C stretching, O-C stretching and in-plane C-C-H, C-O-H, C-C-O and C-C-C bending vibrations of the rings. The region below 1000 cm -1 is characteristic to the combination of in plane C-C-C-H, H-C-C-H, C-C-C-C, C-C-O-C and out of plane O-C-C-C, C-C-O-C, C-C-C-C torsional modes. The Raman spectra of baicalein and quercetin were used for qualitative comparison with fisetin spectrum and verification of band assignments. The applied detailed vibrational spectral analysis and the assignments of the bands, proposed on the basis of fundamentals, reproduced the experimental results with high degree of accuracy.

  6. 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.

  7. Spectroscopic ellipsometry study of Cu2ZnSnSe4 bulk crystals

    International Nuclear Information System (INIS)

    León, M.; Lopez, N.; Merino, J. M.; Caballero, R.; Levcenko, S.; Gurieva, G.; Serna, R.; Bodnar, I. V.; Nateprov, A.; Guc, M.; Arushanov, E.; Schorr, S.; Perez-Rodriguez, A.

    2014-01-01

    Using spectroscopic ellipsometry we investigated and analyzed the pseudo-optical constants of Cu 2 ZnSnSe 4 bulk crystals, grown by the Bridgman method, over 0.8–4.5 eV photon energy range. The structures found in the spectra of the complex pseudodielectric functions were associated to E 0 , E 1A , and E 1B interband transitions and were analyzed in frame of the Adachi's model. The interband transition parameters such as strength, threshold energy, and broadening were evaluated by using the simulated annealing algorithm. In addition, the pseudo-complex refractive index, extinction coefficient, absorption coefficient, and normal-incidence reflectivity were derived over 0.8–4.5 eV photon energy range

  8. In situ study of nitrobenzene grafting on Si(111)-H surfaces by infrared spectroscopic ellipsometry

    Energy Technology Data Exchange (ETDEWEB)

    Rappich, J. [Helmholtz-Zentrum Berlin fuer Materialien und Energie GmbH, Institut fuer Silizium-Photovoltaik, Kekulestr. 5, 12489 Berlin (Germany); Hinrichs, K. [ISAS - Institute for Analytical Sciences, Department Berlin, Albert-Einstein-Str. 9, 12489 Berlin (Germany)

    2009-12-15

    The binding of nitrobenzene (NB) molecules from a solution of 4-nitrobenzene-diazonium-tetrafluoroborate on a Si(111)-H surface was investigated during the electrochemical processing in diluted sulphuric acid by means of infrared spectroscopic ellipsometry (IR-SE). The grafting was monitored by an increase in specific IR absorption bands due to symmetric and anti-symmetric NO{sub 2} stretching vibrations in the 1400-1700 cm{sup -1} regime. The p- and s-polarized reflectances were recorded within 20 s for each spectrum only. NB molecules were detected when bonded to the Si(111) surface but not in the 2 mM solution itself. Oxide formation on the NB grafted Si surface was observed after drying in inert atmosphere and not during the grafting process in the aqueous solution. (author)

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

    International Nuclear Information System (INIS)

    Mtat, D.; Touati, R.; Guerfel, T.; Walha, K.; Ben Hassine, B.

    2016-01-01

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

  10. Fourier transform infrared spectroscopic study of gamma irradiated SiO2 nanoparticles

    Science.gov (United States)

    Huseynov, Elchin; Garibov, Adil; Mehdiyeva, Ravan; Huseynova, Efsane

    2018-03-01

    In the present work, nano SiO2 particles are investigated before and after gamma irradiation (25, 50, 75, 100 and 200 kGy) using Fourier transform infrared (FTIR) spectroscopy method for the wavenumber between 400-4000 cm-1. It is found that as a result of spectroscopic analysis, five new peaks have appeared after gamma radiation. Two of new obtained peaks (which are located at 687 cm-1 and 2357 cm-1 of wavenumber) were formed as a result of gamma radiation interaction with Si-O bonds. Another three new peaks (peaks appropriate to 941, 2052 and 2357 cm-1 values of wavenumber) appear as a result of interaction of water with nano SiO2 particles after gamma irradiation. It has been defined as asymmetrical bending vibration, symmetrical bending vibration, symmetrical stretching vibration and asymmetrical stretching vibration of Si-O bonds appropriate to peaks.

  11. Spectroscopic and tribological studies of the interactions between β-lactoglobulin and mucins

    DEFF Research Database (Denmark)

    Celebioglu, Hilal Yilmaz; Guðjónsdóttir, María; Chronakis, Ioannis S.

    to understand the interaction mechanisms of food proteins-saliva/gastrointestinal fluid ona molecular level, we have selected β-lactoglobulin (BLG) and mucins (bovine submaxillarymucin (BSM) and porcine gastric mucin (PGM)) as representative macromolecules of food proteins and saliva/gastric juice, respectively...... stress. The combined spectroscopic and lubricating properties of BLG and mucins provided advanced understanding on the molecular level interaction between two macromolecules, representing food proteins and bodily fluids.......Proteins are important ingredients for food products in terms of providing desirable textural,sensory, and nutritional properties. In oral processing, food products are continuously mixed with saliva and it is the resulting aggregates that are ultimately consumed by human body. In order...

  12. Spectroscopic study of emission coal mineral plasma produced by laser ablation

    International Nuclear Information System (INIS)

    Vera, L P; Pérez, J A; Riascos, H

    2014-01-01

    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 C 2 Swan System (d 3 Π g →a 3 Π u ), the First Negative System N 2 (Band head at 501,53 nm) and emission lines of the C I, C II, were investigated using the optical emission spectroscopy technique. The C 2 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 x10 18 cm −3 respectively.

  13. Spectroscopic ellipsometry study of Cu2ZnSnS4 bulk poly-crystals

    Science.gov (United States)

    Levcenko, S.; Hajdeu-Chicarosh, E.; Garcia-Llamas, E.; Caballero, R.; Serna, R.; Bodnar, I. V.; Victorov, I. A.; Guc, M.; Merino, J. M.; Pérez-Rodriguez, A.; Arushanov, E.; León, M.

    2018-04-01

    The linear optical properties of Cu2ZnSnS4 bulk poly-crystals have been investigated using spectroscopic ellipsometry in the range of 1.2-4.6 eV at room temperature. The characteristic features identified in the optical spectra are explained by using the Adachi analytical model for the interband transitions at the corresponding critical points in the Brillouin zone. The experimental data have been modeled over the entire spectral range taking into account the lowest E0 transition near the fundamental absorption edge and E1A and E1B higher energy interband transitions. In addition, the spectral dependences of the refractive index, extinction coefficient, absorption coefficient, and normal-incidence reflectivity values have been accurately determined and are provided since they are essential data for the design of Cu2ZnSnS4 based optoelectronic devices.

  14. Spectroscopic ellipsometry study of Cu{sub 2}ZnSnSe{sub 4} bulk crystals

    Energy Technology Data Exchange (ETDEWEB)

    León, M., E-mail: maximo.leon@uam.es; Lopez, N.; Merino, J. M.; Caballero, R. [Department of Applied Physics M12, Universidad Autónoma de Madrid, Madrid (Spain); Levcenko, S.; Gurieva, G. [Helmholtz-Zentrum Berlin fuer Materialien und Energie, Berlin (Germany); Serna, R. [Laser Processing Group, Instituto de Optica, CSIC, Serrano 121, 28006 Madrid (Spain); Bodnar, I. V. [Department of Chemistry, Belarusian State University of Informatics and Radioelectronics, Minsk (Belarus); Nateprov, A.; Guc, M.; Arushanov, E. [Institute of Applied Physics, Academy of Sciences of Moldova, Chisinau MD 2028 (Moldova, Republic of); Schorr, S. [Helmholtz-Zentrum Berlin fuer Materialien und Energie, Berlin (Germany); Institute of Geological Sciences, Free University Berlin, Malteserstr. 74-100, Berlin (Germany); Perez-Rodriguez, A. [IREC, Catalonia Institute for Energy Research, C. Jardins de les Dones de Negre 1, 08930 Sant Adrià del Besòs (Barcelona) (Spain); IN2UB, Departament d' Electrònica, Universitat de Barcelona, Martí i Franquès 1, 08028 Barcelona (Spain)

    2014-08-11

    Using spectroscopic ellipsometry we investigated and analyzed the pseudo-optical constants of Cu{sub 2}ZnSnSe{sub 4} bulk crystals, grown by the Bridgman method, over 0.8–4.5 eV photon energy range. The structures found in the spectra of the complex pseudodielectric functions were associated to E{sub 0}, E{sub 1A}, and E{sub 1B} interband transitions and were analyzed in frame of the Adachi's model. The interband transition parameters such as strength, threshold energy, and broadening were evaluated by using the simulated annealing algorithm. In addition, the pseudo-complex refractive index, extinction coefficient, absorption coefficient, and normal-incidence reflectivity were derived over 0.8–4.5 eV photon energy range.

  15. Spectroscopic studies of O-type binaries. IV. HD 165052 and Hd 167771

    International Nuclear Information System (INIS)

    Morrison, N.D.; Conti, P.S.

    1978-01-01

    HD 165052, O6.5 V, and HD 167771, 07.5 III ((f)), are double-lined binaries with periods of six and four days, respectively, and velocity semiamplitudes near 100 km s -1 . In our spectroscopic orbital analysis, we investigated the effect of correcting the measured radial velocities for pair blending. The derived velocity amplitudes are increased by roughly 7%, and hence the minimum masses increase by 20%--255. The raw data lead to minimum masses, m sin 3 i, between 2 and 3 mD/sub sun/. Since normal O stars are thought to have masses greater than 20 m/sub sun/, the orbits must be highly inclined to the line of sight. From the luminosities and effective temperatures we derived stellar radii. For HD 167771, the requirement that neither component over fill it Roche lobe implies that each has a mass in the neighborhood of 30m/sub sun/ or larger

  16. 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.

  17. Spectroscopic studies on the interaction of mimosine with BSA and DNA

    Science.gov (United States)

    Baltazar, C. J.; Mun, R.; Tajmir-Riahi, H. A.; Bariyanga, J.

    2018-06-01

    Mimosine has shown antitumor activity towards cancer cells. It has also been found to inhibit deoxyribonucleic acid (DNA) but the interaction is not fully understood. Here we report the results of investigation of its interactions with bovine serum albumin (BSA) and DNA in aqueous solution (pH 7.4) using FTIR and UV spectroscopic methods. Mimosine was found to disrupt the conformation of BSA by reducing its α-helix component and promoting a partial unfolding of the protein. In addition, the results indicated that mimosine may bind to DNA by electrostatic attractions via phosphate groups and grooves. The overall binding constant of DNA -mimosine complex was 5 × 10 3 M-1.

  18. Spectroscopic studies of fluorescent complexes of tyrosine 8-hydroxyquinoline and tyrosine-8-hydroxyquinaldine in aqueous phase

    International Nuclear Information System (INIS)

    Jakhrani, M.A.; Kazi, T.G.

    2002-01-01

    A new method has been developed by preparing complexes involving condensation of tyrosine with 8-hydroxyquinoline (Oxine) and 8-hydroxyquinaldine (Quinaldine) respectively, producing fluorescent products. The products obtained have been investigated for identification and quantitative estimation using different spectroscopic techniques including fluorescence activity of newly synthesized products. 8-hydroxyquinaldine and 8-hydroxyquinoline (Oxine) condensed with tyrosine separately produced water soluble fluorescent complexes. The complexes have been investigated for identification and quantitative estimation of amino acids. Identification of amino acids in nano mole or below than nano mole has become possible by present fluorometric activity of these complexes involving different excitation and emission wavelengths. The fluorometric activity of complexes has been observed to be 100 to 1000 times higher than assay method involving ninhydrin and amino acid analyzer. The method adopted in our laboratory is rapid, versatile with good reproducibility and provides excellent results for adoption by analytical, agricultural and biomedical laboratories to estimate amino acids and metals in composite matrix. (author)

  19. 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.

  20. Scavenging performance and antioxidant activity of γ-alumina nanoparticles towards DPPH free radical: Spectroscopic and DFT-D studies.

    Science.gov (United States)

    Zamani, Mehdi; Moradi Delfani, Ali; Jabbari, Morteza

    2018-05-03

    The radical scavenging performance and antioxidant activity of γ-alumina nanoparticles towards 2,2-diphenyl-1-picrylhydrazyl (DPPH) free radical were investigated by spectroscopic and computational methods. The radical scavenging ability of γ-alumina nanoparticles in the media with different polarity (i.e. i-propanol and n-hexane) was evaluated by measuring the DPPH absorbance in UV-Vis absorption spectra. The structure and morphology of γ-alumina nanoparticles before and after adsorption of DPPH were studied using XRD, FT-IR and UV-Vis spectroscopic techniques. The adsorption of DPPH free radical on the clean and hydrated γ-alumina (1 1 0) surface was examined by dispersion corrected density functional theory (DFT-D) and natural bond orbital (NBO) calculations. Also, time-dependent density functional theory (TD-DFT) was used to predict the absorption spectra. The adsorption was occurred through the interaction of radical nitrogen N and NO 2 groups of DPPH with the acidic and basic sites of γ-alumina surface. The high potential for the adsorption of DPPH radical on γ-alumina nanoparticles was investigated. Interaction of DPPH with Brønsted and Lewis acidic sites of γ-alumina was more favored than Brønsted basic sites. The following order for the adsorption of DPPH over the different active sites of γ-alumina was predicted: Brønsted base free radicals. Copyright © 2018. Published by Elsevier B.V.

  1. Operando Soft X-ray Absorption Spectroscopic Study on a Solid Oxide Fuel Cell Cathode during Electrochemical Oxygen Reduction.

    Science.gov (United States)

    Nakamura, Takashi; Oike, Ryo; Kimura, Yuta; Tamenori, Yusuke; Kawada, Tatsuya; Amezawa, Koji

    2017-05-09

    An operando soft X-ray absorption spectroscopic technique, which enabled the analysis of the electronic structures of the electrode materials at elevated temperature in a controlled atmosphere and electrochemical polarization, was established and its availability was demonstrated by investigating the electronic structural changes of an La 2 NiO 4+δ dense-film electrode during an electrochemical oxygen reduction reaction. Clear O K-edge and Ni L-edge X-ray absorption spectra could be obtained below 773 K under an atmospheric pressure of 100 ppm O 2 /He, 0.1 % O 2 /He, and 1 % O 2 /He gas mixtures. Considerable spectral changes were observed in the O K-edge X-ray absorption spectra upon changing the PO2 and application of electrical potential, whereas only small spectral changes were observed in Ni L-edge X-ray absorption spectra. A pre-edge peak of the O K-edge X-ray absorption spectra, which reflects the unoccupied partial density of states of Ni 3d-O 2p hybridization, increased or decreased with cathodic or anodic polarization, respectively. The electronic structural changes of the outermost orbital of the electrode material due to electrochemical polarization were successfully confirmed by the operando X-ray absorption spectroscopic technique developed in this study. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  2. Spectroscopic and molecular docking studies on the interaction of human serum albumin with copper(II) complexes

    Science.gov (United States)

    Guhathakurta, Bhargab; Pradhan, Ankur Bikash; Das, Suman; Bandyopadhyay, Nirmalya; Lu, Liping; Zhu, Miaoli; Naskar, Jnan Prakash

    2017-02-01

    Two osazone based ligands, butane-2,3-dione bis(2‧-pyridylhydrazone) (BDBPH) and hexane-3,4-dione bis(2‧-pyridylhydrazone) (HDBPH), were synthesized out of the 2:1 M Schiff base condensation of 2-hydrazino pyridine respectively with 2,3-butanedione and 3,4-hexanedione. The X-ray crystal structures of both the ligands have been determined. The copper(II) complex of HDBPH has also been synthesized and structurally characterized. HDBPH and its copper(II) complex have thoroughly been characterized through various spectroscopic and analytical techniques. The X-ray crystal structure of the copper complex of HDBPH shows that it is a monomeric Cu(II) complex having 'N4O2' co-ordination chromophore. Interaction of human serum albumin (HSA) with these ligands and their monomeric copper(II) complexes have been studied by various spectroscopic means. The experimental findings show that the ligands as well as their copper complexes are good HSA binders. Molecular docking investigations have also been done to unravel the mode of binding of the species with HSA.

  3. COMPARATIVE STUDY ON SPECIFIC AND EARLY DETECTION ...

    African Journals Online (AJOL)

    The objective of this study was to compare the sensitivity and specificity of smear and culture methods with rapid serological EIA myco kits manufactured by Omega diagnostics, for the early detection of Mycobacterium tuberculosis (MTB) complex. Sera from various categories of smear and culture results were compared ...

  4. Optical properties of LiGaS{sub 2}: an ab initio study and spectroscopic ellipsometry measurement

    Energy Technology Data Exchange (ETDEWEB)

    Atuchin, V V [Laboratory of Optical Materials and Structures, Institute of Semiconductor Physics, SB RAS, Novosibirsk 90, 630090 (Russian Federation); Lin, Z S [Beijing Center for Crystal R and D, Technical Institute of Physics and Chemistry, Chinese Academy of Sciences, PO Box 2711, Beijing 100190 (China); Isaenko, L I; Lobanov, S I [Laboratory of Crystal Growth, Institute of Geology and Mineralogy, SB RAS, Novosibirsk 90, 630090 (Russian Federation); Kesler, V G [Laboratory of Physical Bases of Integrated Microelectronics, Institute of Semiconductor Physics, SB RAS, Novosibirsk 90, 630090 (Russian Federation); Kruchinin, V N, E-mail: zslin@mail.ipc.ac.c [Laboratory for Ellipsometry of Semiconductor Materials and Structures, Institute of Semiconductor Physics, SB RAS, Novosibirsk 90, 630090 (Russian Federation)

    2009-11-11

    Electronic and optical properties of lithium thiogallate crystal, LiGaS{sub 2}, have been investigated by both experimental and theoretical methods. The plane-wave pseudopotential method based on DFT theory has been used for band structure calculations. The electronic parameters of Ga 3d orbitals have been corrected by the DFT+U methods to be consistent with those measured with x-ray photoemission spectroscopy. Evolution of optical constants of LiGaS{sub 2} over a wide spectral range was determined by developed first-principles theory and dispersion curves were compared with optical parameters defined by spectroscopic ellipsometry in the photon energy range 1.2-5.0 eV. Good agreement has been achieved between theoretical and experimental results.

  5. Electron spectroscopic study of electronic and morphological modifications of the WSe{sub 2} surface induced by Rb adsorption

    Energy Technology Data Exchange (ETDEWEB)

    Buck, Jens

    2010-07-20

    proposed structure creation mechanism. A detailed analysis of technical aspects of processing spatially resolved photoemission data was carried out during this work. Several novel methods were developed as compensation for well-known technical limitations of the experimental setup. As will be shown, specific perturbations of PEEM data can be eliminated efficiently hereby, so comparability of all data channels in a detector image is guaranteed. Extensive tests with actual experimental data prove the great applicability of the approaches made here. Though usually having low individual quality, the large number of data channels allows for novel approaches to the classification of spectroscopic data. A concept originating from the field of data mining was ported to work with photoemission spectra and is applied here as an aid to the recognition of spatial structures from spectral features.

  6. Electron spectroscopic study of electronic and morphological modifications of the WSe2 surface induced by Rb adsorption

    International Nuclear Information System (INIS)

    Buck, Jens

    2010-01-01

    structure creation mechanism. A detailed analysis of technical aspects of processing spatially resolved photoemission data was carried out during this work. Several novel methods were developed as compensation for well-known technical limitations of the experimental setup. As will be shown, specific perturbations of PEEM data can be eliminated efficiently hereby, so comparability of all data channels in a detector image is guaranteed. Extensive tests with actual experimental data prove the great applicability of the approaches made here. Though usually having low individual quality, the large number of data channels allows for novel approaches to the classification of spectroscopic data. A concept originating from the field of data mining was ported to work with photoemission spectra and is applied here as an aid to the recognition of spatial structures from spectral features.

  7. Neutron spectroscopic and Raman studies of interaction between water and proline

    Energy Technology Data Exchange (ETDEWEB)

    Zhang Peng [Department of Space Science and Applied Physics, Shandong University at Weihai, Weihai 264209 (China); State Key Laboratory of Magnetism, Institute of Physics, Chinese Academy of Sciences, Beijing 100080 (China); Han Shenghao [Department of Space Science and Applied Physics, Shandong University at Weihai, Weihai 264209 (China); Zhang Ying [State Key Laboratory of Magnetism, Institute of Physics, Chinese Academy of Sciences, Beijing 100080 (China); Ford, Robert C. [MIB, University of Manchester, Manchester M60 1QD (United Kingdom); Li Jichen [Department of Physics and Astronomy, University of Manchester, Manchester M60 1QD (United Kingdom)], E-mail: j.c.li@manchester.ac.uk

    2008-04-18

    A series of measurements for the vibrational dynamics of water around proline were made by using inelastic neutron scattering and Raman spectroscopy techniques. Comparing the spectra at different hydrations, we found that proline has very different hydrophilic property compared with other amino acids we have studied [Y. Zhang et al., J. Phys. Chem. B 109 (2005) 17784]. We interpret these differences in terms of the unique structure of proline with an imino group which is fixed rigidly in the pyrrolidine ring. As result, we may observe a non-ionic form of proline solid transformed to an ionic state after hydration. This phenomenon was not seen in other amino acids we have studied so far.

  8. Mathematics education and comparative historical studies

    Directory of Open Access Journals (Sweden)

    Wagner RODRIGUES VALENTE

    2013-11-01

    Full Text Available This paper has as its aims: to characterize the area of research «history of mathematics education» and to defend the idea that mathematics education has constituted a privileged research theme within the field of comparative historical studies. To achieve these aims, the text includes references to a review of the literature concerning comparative studies, the analysis of two fundamental moments focused on attempts to internationalize the mathematics curriculum, both of which occurred during the 20th century, and, to end, a case study emanating from an international cooperation between researchers in Brazil and Portugal.

  9. Comparative study of bioethanol production from sugarcane ...

    African Journals Online (AJOL)

    The study was designed to compare the bioethanol production from Zymomonas mobilis and Saccharomyces cerevisiae using molasses as production medium. The focus was on the retention time at lab scale. Bioethanol and petroleum blend can be used in existing gasoline engines. Present study showed a more ...

  10. Supplementary data: Comparative studies on sequence ...

    Indian Academy of Sciences (India)

    Unknown

    Page 1. Supplementary data: Comparative studies on sequence characteristics around translation initiation codon in four eukaryotes. Qingpo Liu and Qingzhong Xue. J. Genet. 84, 317–322. Table 1. Spearman's rank correlation coefficients of 39 base positions around the AUG codon in the four eukaryotic species studied.

  11. Spectroscopic studies on two mono nuclear iron (III) complexes derived from a schiff base and an azodye

    Energy Technology Data Exchange (ETDEWEB)

    Mini, S., E-mail: sadasivan.v@gmail.com; Sadasivan, V., E-mail: sadasivan.v@gmail.com [University College, M G Road, Palayam, Thiruvananthapuram 695 034 Kerala (India); Meena, S. S., E-mail: ssingh@barc.gov.in; Bhatt, Pramod, E-mail: ssingh@barc.gov.in [Solid State Physics Division, Bhabha Atomic Research Centre, Mumbai 400 085 (India)

    2014-10-15

    Two new mono nuclear Fe(III) complexes of an azodye (ANSN) and a Schiff base (FAHP) are reported. The azodye is prepared by coupling diazotized 1-amino-2-naphthol-4-sulphonicacid with 2-naphthol and the Schiff base is prepared by condensing 2-amino-3-hydroxy pyridine with furfural. The complexes were synthesized by the reaction of FeCl{sub 3}Ðœ‡2H{sub 2}O with respective ligands. They were characterized on the basis of elemental analysis and spectral studies like IR, NMR, Electronic and M.ssbauer. Magnetic susceptibility and Molar conductance of complexes at room temperature were studied. Based on the spectroscopic evidences and other analytical data the complexes are formulated as[Fe(ANSN)Cl(H{sub 2}O){sub 2}] and [Fe(FAHP)Cl{sub 2}(H{sub 2}O){sub 2}].

  12. Spectroscopic studies on two mono nuclear iron (III) complexes derived from a schiff base and an azodye

    International Nuclear Information System (INIS)

    Mini, S.; Sadasivan, V.; Meena, S. S.; Bhatt, Pramod

    2014-01-01

    Two new mono nuclear Fe(III) complexes of an azodye (ANSN) and a Schiff base (FAHP) are reported. The azodye is prepared by coupling diazotized 1-amino-2-naphthol-4-sulphonicacid with 2-naphthol and the Schiff base is prepared by condensing 2-amino-3-hydroxy pyridine with furfural. The complexes were synthesized by the reaction of FeCl 3 Ðœ‡2H 2 O with respective ligands. They were characterized on the basis of elemental analysis and spectral studies like IR, NMR, Electronic and M.ssbauer. Magnetic susceptibility and Molar conductance of complexes at room temperature were studied. Based on the spectroscopic evidences and other analytical data the complexes are formulated as[Fe(ANSN)Cl(H 2 O) 2 ] and [Fe(FAHP)Cl 2 (H 2 O) 2

  13. A spectroscopic study of the hydrogen bonding and pi-pi stacking interactions of harmane with quinoline.

    Science.gov (United States)

    Balón, M; Guardado, P; Muñoz, M A; Carmona, C

    1998-01-01

    A spectroscopic (UV-vis, Fourier transform IR, steady state, and time-resolved fluorescence) study of the interactions of the ground and excited singlet states of harmane (1-methyl-9H-pyrido/3,4-b/indole) with quinoline has been carried out in cyclohexane, toluene, and buffered pH=8.7 aqueous solutions. To analyze how the number of rings in the substrate influences these interactions, pyridine and phenanthridine have also been included in this study. In cyclohexane and toluene 1:1 stoichiometric hydrogen-bonded complexes are formed in both the ground and the excited singlet states. As the number of rings of the benzopyridines and the solvent polarity increase hydrogen-bonding interactions weaken and pi-pi van der Waals interactions become apparent.

  14. 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.

  15. 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.

  16. Investigation into structure and dehydration dynamic of gallic acid monohydrate: A Raman spectroscopic study.

    Science.gov (United States)

    Cai, Qiang; Xue, Jiadan; Wang, Qiqi; Du, Yong

    2018-05-02

    The dehydration process of gallic acid monohydrate was carried out by heating method and characterized using Raman spectroscopic technique. Density functional theory calculation with B3LYP function is applied to simulate optimized structures and vibrational frequencies of anhydrous gallic acid and its corresponding monohydrated form. Different vibrational modes are assigned by comparison between experimental and theoretical Raman spectra of above two polymorphs. Raman spectra show that vibrational modes of the monohydrate are distinctively different from those of anhydrous one. Meanwhile, the dynamic information about dehydration process of gallic acid monohydrate could also be observed and monitored directly with the help of Raman spectral analysis. The decay rate of the characteristic band from gallic acid monohydrate and the growth rate of anhydrous one are pretty consistent with each other. It indicates that there is no intermediate present during the dehydration process of gallic acid monohydrate. The results could offer us benchmark works for identifying both anhydrous and hydrated pharmaceutical compounds, characterizing their corresponding molecular conformation within various crystalline forms, and also providing useful information about the process of dehydration dynamic at the microscopic molecular level. Copyright © 2018 Elsevier B.V. All rights reserved.

  17. Spectroscopic studies of the quality of WCO (Waste Cooking Oil fatty acid methyl esters

    Directory of Open Access Journals (Sweden)

    Matwijczuk Arkadiusz

    2018-01-01

    Full Text Available Different kinds of biodiesel fuels become more and more attractive form of fuel due to their unique characteristics such as: biodegradability, replenishability, and what is more a very low level of toxicity in terms of using them as a fuel. The test on the quality of diesel fuel is becoming a very important issue mainly due to the fact that its high quality may play an important role in the process of commercialization and admitting it on the market. The most popular techniques among the wellknown are: molecular spectroscopy and molecular chromatography (especially the spectroscopy of the electron absorption and primarily the infrared spectroscopy (FTIR.The issue presents a part of the results obtained with the use of spectroscopy of the electron absorption and in majority infrared spectroscopy FTIR selected for testing samples of the acid fats WCO (Waste Cooking Oil types. The samples were obtained using laboratory methods from sunflower oil and additionally from waste animal fats delivered from slaughterhouses. Acid methyl esters were selected as references to present the samples. In order to facilitate the spectroscopic analysis, free glycerol, methanol, esters and methyl linolenic acid were measured

  18. Steady-state fluorescence and phosphorescence spectroscopic studies of bacterial luciferase tryptophan mutants.

    Science.gov (United States)

    Li, Z; Meighen, E A

    1994-09-01

    Bacterial luciferase, which catalyzes the bioluminescence reaction in luminous bacteria, consists of two nonidentical polypeptides, α and β. Eight mutants of luciferase with each of the tryptophans replaced by tyrosine were generated by site-directed mutagenesis and purified to homogeneity. The steady-state tryptophan fluorescence and low-temperature phosphorescence spectroscopic properties of these mutants were characterized. In some instances, mutation of only a single tryptophan residue resulted in large spectral changes. The tryptophan residues conserved in both the α and the β subunits exhibited distinct fluorescence emission properties, suggesting that these tryptophans have different local enviroments. The low-temperature phosphorescence data suggest that the tryptophans conserved in bot the α and the β subunits are not located at the subunit interface and/or involved in subunit interactions. The differences in the spectral properties of the mutants have provided useful information on the local environment of the individual tryptophan residues as well as on the quaternary structure of the protein.

  19. Interactions of oxytetracycline with a smectite clay: a spectroscopic study with molecular simulations.

    Science.gov (United States)

    Aristilde, Ludmilla; Marichal, Claire; Miéhé-Brendlé, Jocelyne; Lanson, Bruno; Charlet, Laurent

    2010-10-15

    Binding of antibiotics to clay minerals can decrease both their physical and biological availability in soils. To elucidate the binding mechanisms of tetracycline antibiotics on smectite clays as a function of pH, we probed the interactions of oxytetracycline (OTC) with Na-montmorillonite (MONT) using X-ray diffraction (XRD), infrared (IR), and solid-state nuclear magnetic resonance (NMR) spectroscopies, and Monte Carlo molecular simulations. The XRD patterns demonstrate the presence of OTC in the MONT interlayer space at acidic pH whereas complexation of OTC by external basal and edge sites seems to prevail at pH 8. At both pH, the (1)H-(13)C NMR profile indicates restricted mobility of the adsorbed OTC species; and, -CH(3) deformation and C-N stretching IR vibration bands confirm a binding mechanism involving the protonated dimethylamino group of OTC. Changes in the (23)Na NMR environments are consistent with cation-exchange and cation complexation reactions at the different sites of adsorption. Molecular simulations indicate that MONT interlayer spacing and structural charge localization dictate favorable binding conformations of the intercalated OTC, facilitating multiple interactions in agreement with the spectroscopic data. Our results present complementary insights into the mechanisms of adsorption of TETs on smectites important for their retention in natural and engineered soil environments.

  20. Spectroscopic study on variations in illite surface properties after acid-base titration.

    Science.gov (United States)

    Liu, Wen-xin; Coveney, R M; Tang, Hong-xiao

    2003-07-01

    FT-IR, Raman microscopy, XRD, 29Si and 27Al MAS NMR, were used to investigate changes in surface properties of a natural illite sample after acid-base potentiometric titration. The characteristic XRD lines indicated the presence of surface Al-Si complexes, preferable to Al(OH)3 precipitates. In the microscopic Raman spectra, the vibration peaks of Si-O and Al-O bonds diminished as a result of treatment with acid, then increased after hydroxide back titration. The varied ratio of signal intensity between (IV)Al and (VI)Al species in 27Al MAS NMR spectra, together with the stable BET surface area after acidimetric titration, suggested that edge faces and basal planes in the layer structure of illite participated in dissolution of structural components. The combined spectroscopic evidence demonstrated that the reactions between illite surfaces and acid-leaching silicic acid and aluminum ions should be considered in the model description of surface acid-base properties of the aqueous illite.

  1. 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. PMID:26977600

  2. Spectroscopic and radiative properties study of Nd3+ doped cadmium-phosphate glasses

    International Nuclear Information System (INIS)

    Mahmoud, K.H.

    2010-01-01

    A spectroscopic investigation is performed on Nd 3+ doped cadmium-phosphate glasses. The Judd-Ofelt analysis is applied to the glass system in order to evaluate their potential as both glass laser and amplifier materials. The phenomenological Judd-Ofelt parameters Ω (2) , Ω (4) , and Ω (6) are determined, their values are 4.80x10 -20 , 6.18x10 -20 , and 7.14x10 -20 cm -2 , respectively. The quality factor for glass system is 0.86. Predicted radiative decay rates and branching ratios of transitions from Nd 3+4 F 3/2 state to the 4 I J manifolds are determined and analyzed. The calculated lifetime of the 4 F 3/2 metastable state of Nd 3+ is 31 μs. The results showed that 4 F 3/2 to 4 I 11/2 transition, with fluorescence at 1056 nm, has the most potential for laser application. Photoluminescence up-conversion under excitation at 488 nm laser light exhibits three emission bands of Nd 3+ ions at 541 (green), 601 (orange), and 677 nm (red). These emission bands are assigned to 4 G 7/2 → 4 I 9/2 , 4 G 7/2 → 4 I 11/2 , and 4 G 7/2 → 4 I 13/2 transitions, respectively. Analysis of luminescence spectra enhances the use of glass system in optical displays, lasers, and optical memory devices.

  3. Biophysical study on the interaction of ceftriaxone sodium with bovine serum albumin using spectroscopic methods.

    Science.gov (United States)

    Pan, Jiongwei; Ye, Zaiting; Cai, Xiaoping; Wang, Liangxing; Cao, Zhuo

    2012-12-01

    The interaction of ceftriaxone sodium (CS), a cephalosporin antibiotic, with the major transport protein, bovine serum albumin (BSA), was investigated using different spectroscopic techniques such as fluorescence, circular dichroism (CD), and UV-vis spectroscopy. Values of binding parameters for BSA-CS interaction in terms of binding constant and number of binding sides were found to be 9.00 × 10(3), 3.24 × 10(3), and 2.30 × 10(3) M(-1) at 281, 301, and 321 K, respectively. Thermodynamic analysis of the binding data obtained at different temperatures showed that the binding process was spontaneous and was primarily mediated by van der Waals force or hydrogen bonding. CS binding to BSA caused secondary structural alterations in the protein as revealed by CD results. The distance between CS and Trp of BSA was determined as 3.23 nm according to the Förster resonance energy transfer theory. © 2012 Wiley Periodicals, Inc.

  4. Influence of the graphene substrate on morphology of the gold thin film. Spectroscopic ellipsometry study

    International Nuclear Information System (INIS)

    Kostruba, A.M.

    2013-01-01

    In metal optics gold assumes a special status because of its practical importance in optoelectronic and nanooptical devices, and its role huge increases when occurs combination of gold with two-dimension materials. We performed spectroscopic ellipsometry measurements on evaporated gold, and gold–graphene nanostructures to determine the optical dielectric function across a broad spectral range from 250 to 1000 nm. It was found that the deposition of gold film on the quartz substrate covered by graphene flake leads to significant changes in structural and dielectric properties of thin gold layer. Such changes can be explained by increasing of the gold cluster size. The model fit of the ellipsometric data demonstrates that the bilayer “graphene-gold” nanostructure can be described as a uniform optically homogeneous layer with modified optical properties. We can suggest that graphene flake creates a matrix for epitaxial alignment of the crystalline structure of the gold film during its growing. Effective doping of the graphene by free electrons of the gold clusters tends to decrease the optical contrast at the graphene-gold interface.

  5. 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.

  6. Spectroscopic and electrochemical study of the polynuclear clusters of ruthenium acetate

    International Nuclear Information System (INIS)

    Cipriano, C.

    1989-01-01

    The chemistry of the trinuclear clusters (Ru 3 O (C H 3 CO 2 ) 4 L 3 ) where L = imidazole, pyridine or pyrazine type of ligands, was investigated based on spectroscopic and electrochemical techniques. These complexes are of great interest from the point of view of their electronic and redox properties, providing multi site species for electron transfer processes. They were isolated in solid state, and characterized by means of elementary analyses and infrared spectra. The electrochemical behaviour in acetonitrile solution was typically reversible; the cyclic voltamograms exhibited a series of four or five mono electronic waves ascribed to the successive Ru I V Ru I I I Ru I I I / Ru I I I Ru I I I Ru I I I / ... Ru I I Ru I I Ru I I redox couples. The differences between the successive redox potentials were about 1 V, indicating strong metal-metal interaction in the trinuclear Ru 3 O centre. The E values were strongly sensitive to the nature of the N-heterocyclic ligand, increasing with the pi-acceptor properties of the pyridine and pyrazine derivatives, but in a much less pronounced way in the case of the imidazole derivatives. (author)

  7. 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.

  8. Infrared Spectroscopic Study For Structural Investigation Of Lithium Lead Silicate Glasses

    International Nuclear Information System (INIS)

    Ahlawat, Navneet; Aghamkar, Praveen; Ahlawat, Neetu; Agarwal, Ashish; Monica

    2011-01-01

    Lithium lead silicate glasses with composition 30Li 2 O·(70-x)PbO·xSiO 2 (where, x = 10, 20, 30, 40, 50 mol %)(LPS glasses) were prepared by normal melt quench technique at 1373 K for half an hour in air to understand their structure. Compositional dependence of density, molar volume and glass transition temperature of these glasses indicates more compactness of the glass structure with increasing SiO 2 content. Fourier transform infrared (FTIR) spectroscopic data obtained for these glasses was used to investigate the changes induced in the local structure of samples as the ratio between PbO and SiO 2 content changes from 6.0 to 0.4. The observed absorption band around 450-510 cm -1 in IR spectra of these glasses indicates the presence of network forming PbO 4 tetrahedral units in glass structure. The increase in intensity with increasing SiO 2 content (upto x = 30 mol %) suggests superposition of Pb-O and Si-O bond vibrations in absorption band around 450-510 cm -1 . The values of optical basicity in these glasses were found to be dependent directly on PbO/SiO 2 ratio.

  9. A spectroscopic study of uranium and molybdenum complexation within the pore channels of hybrid mesoporous silica

    Energy Technology Data Exchange (ETDEWEB)

    Charlot, Alexandre [CEA, DEN, DTDC, SPDE, Laboratoire des Procedes Supercritiques de Separation, Bagnols-sur-Ceze (France); CEA, DEN, DTDC, SPDE, Laboratoire de Developpement des Procedes de Separation, Bagnols-sur-Ceze (France); Dumas, Thomas [CEA, DEN, DTDC, SPDE, Laboratoire d' Interaction Ligands Actinides, Bagnols-sur-Ceze (France); Solari, Pier L. [Synchrotron SOLEIL, L' Orme des Merisiers, Saint-Aubin, Gif-sur-Yvette (France); Cuer, Frederic [CEA, DEN, DTDC, SPDE, Laboratoire de Developpement des Procedes de Separation, Bagnols-sur-Ceze (France); Grandjean, Agnes [CEA, DEN, DTDC, SPDE, Laboratoire des Procedes Supercritiques de Separation, Bagnols-sur-Ceze (France)

    2017-01-18

    To enable the reduction of the environmental impact of nuclear energy generation, in this paper, we link the molecular and macroscopic behaviour of a functionalized material (TR rate at SBA15) used to extract uranium from sulfuric media. Two organic 3-[N,N-di(2-ethylhexyl)carbamoyl]-3-[ethoxy(hydroxy)phosphoryl]propanoic acid (TR) molecules grafted onto the solid are involved in the extraction process and form a 2:1 TR-U complex. FTIR and extended X-ray absorption fine structure (EXAFS) spectroscopic analyses show that the TR-U bond is realized through a phosphonate group in a monodentate fashion below pH 3, in agreement with the macroscopic observations. The first coordination sphere of the uranyl ion is completed by two monodentate sulfate ions and one water molecule. Above pH 3, the TR contribution decreases, and other inner-sphere complexes appear, which is consistent with the increased extraction observed on the macroscopic scale. Molybdenum, a competitor element, reduces the uranium extraction capacity but not its speciation, whereas polyoxomolybdates form inside the pores from the molybdenum in solution. (copyright 2017 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  10. 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.

  11. Understanding reactivity of two newly synthetized imidazole derivatives by spectroscopic characterization and computational study

    Science.gov (United States)

    Hossain, Mossaraf; Thomas, Renjith; Mary, Y. Sheena; Resmi, K. S.; Armaković, Stevan; Armaković, Sanja J.; Nanda, Ashis Kumar; Vijayakumar, G.; Van Alsenoy, C.

    2018-04-01

    Two newly synthetized imidazole derivatives (1-(4-methoxyphenyl)-4,5-dimethyl-1H-imidazole-2-yl acetate (MPDIA) and 1-(4-bromophenyl)-4,5-dimethyl-1H-imidazole-2-yl acetate (BPDIA)) have been prepared by solvent-free synthesis pathway and their specific spectroscopic and reactive properties have been discussed based on combined experimental and computational approaches. Aside of synthesis, experimental part of this work included measurements of IR, FT-Raman and NMR spectra. All of the aforementioned spectra were also obtained computationally, within the framework of density functional theory (DFT) approach. Additionally, DFT calculations have been used in order to investigate local reactivity properties based on molecular orbital theory, molecular electrostatic potential (MEP), average local ionization energy (ALIE), Fukui functions and bond dissociation energy (BDE). Molecular dynamics (MD) simulations have been used in order to obtain radial distribution functions (RDF), which were used for identification of the atoms with pronounced interactions with water molecules. MEP showed negative regions are mainly localized over N28, O29, O35 atoms, it is represent with red colour in rainbow color scheme for MPDIA and BPDIA (which are most reactive sites for electrophilic attack). The first order hyperpolarizabilities of MPDIA and BPDIA are 20.15 and 6.10 times that of the standard NLO material urea. Potential interaction with antihypertensive protein hydrolase.

  12. Comparative Studies: historical, epistemological and methodological notes

    Directory of Open Access Journals (Sweden)

    Juan Ignacio Piovani

    2017-09-01

    Full Text Available In this article some historical, epistemological and methodological issues related to comparative studies in the social sciences are addressed, with specific reference to the field of education. The starting point is a discussion of the meaning of comparison, its logical structure and its presence in science and in everyday life. It follows the presentation and critical appraisal of the perspectives regarding comparison as a scientific method. It is argued that, even rejecting this restrictive meaning of comparison as a method, there is some consensus on the specificity of comparative studies within the social sciences. And in relation to them, the article address in more detail those studies that can be defined as trans-contextual (cross-national and cross-cultural, with emphasis on the main methodological and technical challenges they face. The socio-historical comparative perspective, which has gained importance in recent years in the field of education, is also discussed.

  13. A Comparative Study on Error Analysis

    DEFF Research Database (Denmark)

    Wu, Xiaoli; Zhang, Chun

    2015-01-01

    Title: A Comparative Study on Error Analysis Subtitle: - Belgian (L1) and Danish (L1) learners’ use of Chinese (L2) comparative sentences in written production Xiaoli Wu, Chun Zhang Abstract: Making errors is an inevitable and necessary part of learning. The collection, classification and analysis...... the occurrence of errors either in linguistic or pedagogical terms. The purpose of the current study is to demonstrate the theoretical and practical relevance of error analysis approach in CFL by investigating two cases - (1) Belgian (L1) learners’ use of Chinese (L2) comparative sentences in written production...... of errors in the written and spoken production of L2 learners has a long tradition in L2 pedagogy. Yet, in teaching and learning Chinese as a foreign language (CFL), only handful studies have been made either to define the ‘error’ in a pedagogically insightful way or to empirically investigate...

  14. Spectroscopic study of nuclei of the 1f-2p layer by means of (16O,14C) and (16O,12C) transfer reactions

    International Nuclear Information System (INIS)

    Mallet-Lemaire, M.C.

    1973-01-01

    One-and two-nucleon transfer reactions induced by light projectiles have long been established as powerful spectroscopic tools to test one-and two-nucleon configurations of the wave functions describing the excited states of the residual nucleus A comparatively to the target nuclei A-1 and A-2. As soon as heavy ion beams became available, a further step was made in the experimental study of few-nucleon configurations by increasing the number of transferred particles as well as the variety of reactions leading to the same residual nucleus. It is well known that many theoretical models emphasize the role played by four-nucleon correlations in the microscopic description of deformed states. An experimental study of the reaction mechanism for ( 16 0, 12 C) and ( 16 0, 14 C) has been carried out by measuring angular distributions at several incident energies and excitation functions. A semi-classical description of the experimental results shows the strong influence of nuclear distortions on multi-nucleon-transfer reactions which appear with increasing incident energies. It will be noticed that spectroscopic information concerning the transferred nucleons can be achieved only through a complete finite range DWBA calculation including a microscopic nuclear structure form factor. The relative influence of the kinematic factors and nuclear structure factors on the DWBA cross-sections has been also investigated. The preliminary results on the DWBA analysis of the 54 Fe( 16 0, 12 C) 58 Ni and 48 Ca( 16 O, 14 C) 50 Ti angular distributions are discussed. Finally, ( 16 0, 14 C) and ( 16 0, 12 C) transfer reactions on different 1f-2p shell targets are described

  15. Synthesis, spectroscopic characterization, crystallographic studies and antibacterial assays of new copper(II) complexes with sulfathiazole and nimesulide

    Science.gov (United States)

    Nunes, Julia Helena Bormio; de Paiva, Raphael Enoque Ferraz; Cuin, Alexandre; da Costa Ferreira, Ana Maria; Lustri, Wilton Rogério; Corbi, Pedro Paulo

    2016-05-01

    New ternary copper(II) complexes of sulfathiazole (SFT, C9H8N3O2S2) or nimesulide (NMS, C13H11N2O5S) and 2,2‧-bipyridine (bipy) were synthesized, and characterized by chemical and spectroscopic techniques. Elemental analyses indicated a 2:1:1 sulfonamide/copper/bipy composition for both complexes. Mass spectrometric measurements permitted identifying the molecular ions [Cu(SFT)2(bipy)+H]+ and [Cu(NMS)2(bipy)+H]+ at m/z 728 and 835, respectively, confirming the proposed compositions. Crystal structure of the [Cu(SFT)2(bipy)] complex was solved by powder X-ray diffraction analysis (PXRD), attesting that the Cu(II) ion is hexacoordinated in a distorted octahedral geometry. Each SFT molecule coordinates to the metal ion by the nitrogen atoms of the SO2-N group and of the heterocyclic ring. The coordination sphere is completed by a bipyridine. Electronic paramagnetic resonance (EPR) studies were carried out for the [Cu(NMS)2(bipy)] complex, indicating a tetragonal environment around the metal ion. It was suggested that NMS coordinates to Cu(II) by the nitrogen and oxygen atoms of the SO2-N group, which was confirmed by infrared spectroscopic studies. Biological studies showed the antibacterial activity of both Cu-SFT and Cu-NMS complexes, with the minimum inhibitory concentration (MIC) values ranging from 0.10 to 0.84 mmol L-1 against Gram-negative bacteria for [Cu(SFT)2(bipy)], and from 1.50 to 3.00 mmol L-1 against Gram-positive and -negative bacteria for [Cu(NMS)2(bipy)].

  16. Raman and FTIR spectroscopic studies on two hydroxylated tung oils (HTO) bearing conjugated double bonds

    Science.gov (United States)

    Zhuang, Yuwei; Ren, Zhiyong; Jiang, Lei; Zhang, Jiaxiang; Wang, Huafen; Zhang, Guobao

    2018-06-01

    Tung oil (TO) was used as a model compound to study two hydroxylated tung oils (HTO), prepared from TO by either aminolysis (HTO-am) or alcoholysis (HTO-al). Main bands in Raman and FTIR spectra were initially assigned based on the detailed analysis of the compound spectra before and after exposure to elevated temperature (200 °C). The effect of heat treatment in air on spectral bands, and especially on the changes associated with double bonds, were then investigated. In the present work, changes in spectral bands due to heat treatment were compared with those revealed in the previous work of others. The results show that the conjugated triene structure of TO has been retained during alcoholysis and aminolysis, to yield the HTOs studied; yet the change of the triene structure caused by heating is different among the three samples; the H-bonding strength between OH and Cdbnd O in HTO-am is higher than that in HTO-al; the changes in HTO vOH and vCdbnd O bands in FTIR caused by the present heat treatment were significant; for TO, there is a big difference between changes in spectra as caused by thermal exposure, compared to those caused by ageing under UV light or exposure to a catalyst. The present work has laid additional groundwork for further study of the reactions of such triply conjugated double bond structures under different ageing conditions.

  17. Ab initio molecular orbital and infrared spectroscopic study of the conformation of secondary amides: derivatives of formanilide, acetanilide and benzylamides

    Science.gov (United States)

    Ilieva, S.; Hadjieva, B.; Galabov, B.

    1999-09-01

    Ab initio molecular orbital calculations at HF/4-31G level and infrared spectroscopic data for the frequencies are applied to analyse the grouping in a series model aromatic secondary amides: formanilide; acetanilide; o-methylacetanilide; 2,6-dimethylformanilide, 2,6-dimethylacetanilide; N-benzylacetamide and N-benzylformamide. The theoretical and experimental data obtained show that the conformational state of the molecules studied is determined by the fine balance of several intramolecular factors: resonance effect between the amide group and the aromatic ring, steric interaction between various substituents around the -NH-CO- grouping in the aromatic ring, conjugation between the carbonyl bond and the nitrogen lone pair as well as direct field influences inside the amide group.

  18. Vibrational spectroscopic and quantum theoretical study of host-guest interactions in clathrates: I. Hofmann type clathrates

    Directory of Open Access Journals (Sweden)

    VLADIMIR M. PETRUSEVSKI

    2000-06-01

    Full Text Available Hofmann type clatharates are host-guest compounds with the general formula M(NH32M'(CN4·2G, in which M(NH32M'(CN4 is the host lattice and G is benzene, the guest molecule. In previous studies, host-guest interactions have been investigated by analyzing the RT and LNT vibrational (infrared, far infrared and Raman spectra of these clathrates. All the observed changes in the vibrational spectra of these clathrates are referred to a host-guest interaction originating from weak hydrogen bonding between the ammonia hydrogen atoms from the host lattice and the p electron cloud of the guest (benzene molecules. In order to obtain an insight into the relative importance of the local crystalline field vs. the anharmonicity effects on the spectroscopic properties of the guest species upon enclathration, as well as to explain the observed band shifts and splittings, several quantum theoretical approaches are proposed.

  19. Improvement of the inlet system for the spray-jet technique for use in spectroscopic studies and molecular deposition

    International Nuclear Information System (INIS)

    Yamada, Toshiki; Shinohara, Hidenori; Mashiko, Shinro

    2006-01-01

    We previously developed a molecular beam apparatus with a spray-jet technique in order to produce a molecular beam of non-volatile molecules in vacuum from the sprayed mist of a sample solution. The apparatus is for use in spectroscopic studies or a means of molecular deposition. The spray-jet inlet system consisted of an ultrasonic nebulizer, an inlet chamber and a pulsed nozzle. In the present paper, further improvements to the spray-jet inlet system are reported. The main improvement is the introduction of a pneumatic nebulizer to replace the previous ultrasonic nebulizer. The efficiency of molecular beam generation was evaluated on the basis of the signal intensity of the resonantly enhanced multiphoton ionization time-of-flight mass (REMPI-TOFMS) spectra for a Rhodamine B/methanol solution and the amount of sample consumed. The introduction of the pneumatic nebulizer increased the efficiency by a factor of 20

  20. The joined use of n.i. spectroscopic analyses - FTIR, Raman, visible reflectance spectrometry and EDXRF - to study drawings and illuminated manuscripts

    International Nuclear Information System (INIS)

    Bruni, S.; Guglielmi, V.; Caglio, S.; Poldi, G.

    2008-01-01

    Some art objects being small and very precious prevents conservators and conservation scientists from whatever kind of sampling, so that only completely non-invasive (n.i.) studies are permitted. Besides, also moving the object is sometimes forbidden: this happens for jewels as well as for manuscripts, illuminated codices, drawings and paintings. Some important physical n.i. analyses, such as PIXE and PIGE, therefore cannot be used in many cases. With these limitations, only imaging techniques in X, UV, Visible and IR bands, and a few spectroscopic methods that can be carried out with portable instruments can be applied, i.e. molecular spectroscopies like Fourier transform infrared (FTIR), Raman, UV visible and near IR reflectance spectrometry (UV-Vis-NIR RS) and atomic spectroscopy like energy dispersive X-ray fluorescence (EDXRF). The use of only one or two of these techniques is usually far from giving all the information required to achieve a full characterization of materials used by the artist or during restorations, and to understand some conservative problems of the object. On the contrary, a joined use of n.i. analyses can supply a larger set of data, allowing for cross checks. With this aim we show a fully integrated spectroscopic approach to polychrome objects, and, in particular, to drawings and illuminated manuscripts, using portable instruments, specifically μ-FTIR, μ-Raman, Vis-RS and EDXRF, where also the Raman signal does not suffer fluorescence caused by varnish coating and from binder. We propose the joined use of all these four physical analyses to characterize materials - support, pigments, dyes, binders, etc. - on a complex case: a painted and drawn parchment of the late 15th century, or the beginning of the 16th, partly attributed to Andrea Mantegna. The collected spectroscopic data have been compared to proper spectral databases, some of which specifically realized in our laboratories. Also, mixtures of pigments and their stratigraphical

  1. Spectroscopic study of subsurface damage in high purity silica glasses under UV irradiation

    International Nuclear Information System (INIS)

    Fournier, Jessica

    2011-01-01

    Defects present in subsurface damage, supposed to be possible damage precursors, have been studied by luminescence spectroscopy. Because of the difficulty to detect micro cracks, we have selected a model cracks based on indentations. Luminescence spectra performed under a 325 nm excitation wavelength (experimental condition close to that used on the LMJ) are be compared on indentation as well as laser damages. Luminescence experiments at low temperature and on etched samples are reported in order to complete data obtained for the different observed defects. (author) [fr

  2. Infra-red and Raman spectroscopic studies of infected and affected dentine

    International Nuclear Information System (INIS)

    Aminzadeh, A.; Aminzadeh, A.; Khosravy, K.

    2002-01-01

    Diagnosis of infected and affected dentine is an important factor in clinical restorative treatment of dentine. In this study, the IR and Raman spectra of the sound dentine, infected dentine and affected dentine are reported. The structure of infected dentine and affected dentine has been compared with the sound dentine and hydroxyapatite. It is shown while the infected dentine has lost its structure, the affected dentine has more or less a structure similar to the sound dentine. The molecular structure of collagen remains unchanged in both infected and affected dentine

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

    International Nuclear Information System (INIS)

    Rustenholtz Farawila, A.

    2005-06-01

    Supercritical fluid carbon dioxide (SF-CO 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 2 . A sandwich configuration between two crown ethers and a water molecule was observed in the SF-CO 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 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 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 2 for the extraction of uranium from ash. (author)

  4. 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)

  5. Spectroscopic study on the interaction of Bacillus subtilis α-amylase with cetyltrimethylammonium bromide

    International Nuclear Information System (INIS)

    Omidyan, R.; Kazemi, S.H.; Bordbar, A.K.; Zaynalpour, S.

    2011-01-01

    The interaction between α-amylase from Bacillus subtilis and cetyltrimethylammonium bromide (CTAB) has been investigated at various temperature conditions using fluorescence and circular dichroism (CD) spectroscopic methods. Fluorescence data revealed that the fluorescence quenching of α-amylase by CTAB is the result of complex formation between CTAB and α-amylase. The thermodynamic analysis on the binding interaction data shows that the interactions are strongly exothermic (ΔH o =-17.92 kJ mol -1 ) accompanied with increase in entropy (ΔS o between 109 to 135 J mol -1 K -1 ). Thus the binding of CTAB to α-amylase is both enthalpic and entropic driven, which represent the predominate role of both electrostatic and hydrophobic interactions in complex formation process. The values of 2.17x10 -3 M -1 and 1.30 have been obtained from associative binding constant (K a ) and stoichiometry of binding number (n), from analysis of fluorescence data, respectively. Circular dichroism spectra showed the substantial conformational changes in secondary structure of α-amylase due to binding of CTAB, which represents the complete destruction of both secondary and tertiary structure of α-amylase by CTAB. - Research highlights: → The Fluorescence quenching effect of α-amylase by CTAB is a consequence of formation α-amylase-CTAB complex. → The α-helical analyzing from the CD spectra in the various concentration of CTAB shows strongly deformation of α-amylase. → Thermodynamic analysis of quenching verify that the interactions are both enthalpy and entropic driven.

  6. Spectroscopic study on the interaction of Bacillus subtilis {alpha}-amylase with cetyltrimethylammonium bromide

    Energy Technology Data Exchange (ETDEWEB)

    Omidyan, R., E-mail: r.omidyan@sci.ui.ac.i [Department of Chemistry, University of Isfahan, Isfahan 81746-73441 (Iran, Islamic Republic of); Department of Chemistry, Institute for Advanced Studies in Basic Sciences (IASBS), Zanjan 45137-66731 (Iran, Islamic Republic of); Kazemi, S.H. [Department of Chemistry, Institute for Advanced Studies in Basic Sciences (IASBS), Zanjan 45137-66731 (Iran, Islamic Republic of); Bordbar, A.K. [Department of Chemistry, University of Isfahan, Isfahan 81746-73441 (Iran, Islamic Republic of); Zaynalpour, S. [Department of Chemistry, Institute for Advanced Studies in Basic Sciences (IASBS), Zanjan 45137-66731 (Iran, Islamic Republic of)

    2011-06-15

    The interaction between {alpha}-amylase from Bacillus subtilis and cetyltrimethylammonium bromide (CTAB) has been investigated at various temperature conditions using fluorescence and circular dichroism (CD) spectroscopic methods. Fluorescence data revealed that the fluorescence quenching of {alpha}-amylase by CTAB is the result of complex formation between CTAB and {alpha}-amylase. The thermodynamic analysis on the binding interaction data shows that the interactions are strongly exothermic ({Delta}H{sup o}=-17.92 kJ mol{sup -1}) accompanied with increase in entropy ({Delta}S{sup o} between 109 to 135 J mol{sup -1} K{sup -1}). Thus the binding of CTAB to {alpha}-amylase is both enthalpic and entropic driven, which represent the predominate role of both electrostatic and hydrophobic interactions in complex formation process. The values of 2.17x10{sup -3} M{sup -1} and 1.30 have been obtained from associative binding constant (K{sub a}) and stoichiometry of binding number (n), from analysis of fluorescence data, respectively. Circular dichroism spectra showed the substantial conformational changes in secondary structure of {alpha}-amylase due to binding of CTAB, which represents the complete destruction of both secondary and tertiary structure of {alpha}-amylase by CTAB. - Research highlights: {yields} The Fluorescence quenching effect of {alpha}-amylase by CTAB is a consequence of formation {alpha}-amylase-CTAB complex. {yields} The {alpha}-helical analyzing from the CD spectra in the various concentration of CTAB shows strongly deformation of {alpha}-amylase. {yields} Thermodynamic analysis of quenching verify that the interactions are both enthalpy and entropic driven.

  7. Spectroscopic, DFT, and XRD Studies of Hydrogen Bonds in N-Unsubstituted 2-Aminobenzamides.

    Science.gov (United States)

    Mphahlele, Malose Jack; Maluleka, Marole Maria; Rhyman, Lydia; Ramasami, Ponnadurai; Mampa, Richard Mokome

    2017-01-04

    The structures of the mono- and the dihalogenated N -unsubstituted 2-aminobenzamides were characterized by means of the spectroscopic (¹H-NMR, UV-Vis, FT-IR, and FT-Raman) and X-ray crystallographic techniques complemented with a density functional theory (DFT) method. The hindered rotation of the C(O)-NH₂ single bond resulted in non-equivalence of the amide protons and therefore two distinct resonances of different chemical shift values in the ¹H-NMR spectra of these compounds were observed. 2-Amino-5-bromobenzamide ( ABB ) as a model confirmed the presence of strong intramolecular hydrogen bonds between oxygen and the amine hydrogen. However, intramolecular hydrogen bonding between the carbonyl oxygen and the amine protons was not observed in the solution phase due to a rapid exchange of these two protons with the solvent and fast rotation of the Ar-NH₂ single bond. XRD also revealed the ability of the amide unit of these compounds to function as a hydrogen bond donor and acceptor simultaneously to form strong intermolecular hydrogen bonding between oxygen of one molecule and the NH moiety of the amine or amide group of the other molecule and between the amine nitrogen and the amide hydrogen of different molecules. DFT calculations using the B3LYP/6-311++G(d,p) basis set revealed that the conformer ( A ) with oxygen and 2-amine on the same side predominates possibly due to the formation of a six-membered intramolecular ring, which is assisted by hydrogen bonding as observed in the single crystal XRD structure.

  8. 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.

  9. Spectroscopic, DFT, and XRD Studies of Hydrogen Bonds in N-Unsubstituted 2-Aminobenzamides

    Directory of Open Access Journals (Sweden)

    Malose Jack Mphahlele

    2017-01-01

    Full Text Available The structures of the mono- and the dihalogenated N-unsubstituted 2-aminobenzamides were characterized by means of the spectroscopic (1H-NMR, UV-Vis, FT-IR, and FT-Raman and X-ray crystallographic techniques complemented with a density functional theory (DFT method. The hindered rotation of the C(O–NH2 single bond resulted in non-equivalence of the amide protons and therefore two distinct resonances of different chemical shift values in the 1H-NMR spectra of these compounds were observed. 2-Amino-5-bromobenzamide (ABB as a model confirmed the presence of strong intramolecular hydrogen bonds between oxygen and the amine hydrogen. However, intramolecular hydrogen bonding between the carbonyl oxygen and the amine protons was not observed in the solution phase due to a rapid exchange of these two protons with the solvent and fast rotation of the Ar–NH2 single bond. XRD also revealed the ability of the amide unit of these compounds to function as a hydrogen bond donor and acceptor simultaneously to form strong intermolecular hydrogen bonding between oxygen of one molecule and the NH moiety of the amine or amide group of the other molecule and between the amine nitrogen and the amide hydrogen of different molecules. DFT calculations using the B3LYP/6-311++G(d,p basis set revealed that the conformer (A with oxygen and 2-amine on the same side predominates possibly due to the formation of a six-membered intramolecular ring, which is assisted by hydrogen bonding as observed in the single crystal XRD structure.

  10. Spectroscopic study of the final protective corrosion product on weathering steel

    International Nuclear Information System (INIS)

    Yamashita, M.; Misawa, T.

    1998-01-01

    Recent progress in understanding the structure and properties of final protective rust layer on weathering steel and its application for structural steels is shown based on the data obtained mainly by spectroscopic characterization. The main constituent of the weathering steel rust layer is changed with exposure period from γ- FeOOH (less than a few years) via, amorphous substance (several years), to α-FeOOH goethite phase (decades). The corrosion rate of the weathering steel decreased with this phase transformation. The final protective rust layer possesses the structure of α- (Fe 1 - X p Cr x)O OH, Cr substitute goethite; the crystal size decreases with its Cr-content. It is shown that the Cr content in the Cr-substituted goethite increases gradiently with reaching the rust/steel interface. This increase in the Cr content and resultant aggregation of fine crystals lead a densely packed Cr-substituted goethite rust layers which provides higher protective ability for atmospheric corrosives. It is found that the Cr-substituted goethite possesses the cation selective ability at the vicinity of the rust/steel interface where the Cr content can be estimated approximately 5-10 mass %. Thus, the final protective rust layer of the Cr-substituted goethite impedes the penetration of aggressive corrosive anions such as Cl - and SO 4 2- , besides the physically prevention effect of its densely aggregated structure for corrosive penetration. It is found that Cr 2 (SO 4 ) 3 is effective for obtaining the final protective rust layer in a short period. SO 4 2 accelerates rust formation and Cr 3- substitutes goethite crystal lattice point at the initial stage of corrosion; resultantly the rust layer formed suppresses dissolution of the steel even in the severe environment. (Author)

  11. A study of the valence shell spectroscopic and thermodynamic properties of trifluoronitrosomethane cations

    International Nuclear Information System (INIS)

    Graham, D.M.; Powis, I.; Underwood, J.G.; Shaw, D.A.; Holland, D.M.P.

    2012-01-01

    Highlights: ► Fragmentation processes in CF 3 NO have been studied using mass spectrometry. ► Singly charged atomic fragments have been observed. ► Experimental appearance energies have been compared to thermochemical estimates. ► Hartree Fock transition energies and oscillator strengths have been calculated. - Abstract: A time-of-flight mass spectrometry study has been carried out to investigate the fragmentation processes occurring in trifluoronitrosomethane (CF 3 NO) as a result of valence shell photoionisation. Synchrotron radiation has been used to record spectra in the photon energy range ∼10–42 eV, and appearance energies have been determined for 10 fragment ions. At high excitation energies, singly charged atomic fragments have been observed. For the main dissociation channels, leading to the formation of NO + , CF 2 + or CF 3 + , the experimental appearance energies have been compared with thermochemical estimates, and a satisfactory agreement has been found. Structure observed in the total ion yield curve has been interpreted with the aid of excited state transition energies and oscillator strengths obtained in a time-dependent Hartree Fock calculation. The theoretical results show that configuration interaction strongly affects many of the valence states. A HeI excited photoelectron spectrum of CF 3 NO has been measured and the orbital ionisation energies have been compared with theoretical values computed using the Outer Valence Green’s Function approach. A large Franck–Condon gap is observed between the 12a′ (n - ) and the 11a ′ state bands, in accord with the calculated vertical ionisation energies of 10.87 and 16.32 eV for the 12a′ (n − ) and the 11a′ (n + ) orbitals, respectively. In the ion yield curve, the corresponding energy range is strongly influenced by autoionising valence states.

  12. A comparative study of map use

    DEFF Research Database (Denmark)

    Bouvin, Niels Olof; Brodersen, Ann Christina; Bødker, Susanne

    2006-01-01

    We present a study comparing the handling of three kinds of maps, each on a physical device: a paper map, a tablet-PC based map, and a cellular phone based one. Six groups of users were asked to locate eight landmarks, looking out a window, and using a particular map. We have begun analyzing video...

  13. A comparative study of microbiological and physicochemical ...

    African Journals Online (AJOL)

    A comparative study of microbiological and physicochemical characteristics of water distributed from two water treatment plants in Rwanda. ... Thus, as recommendation to WASAC authority, there is a need for improvement in the water management strategy for better water quality especially along the distribution network.

  14. Comparative study of quantum anharmonic potentials

    International Nuclear Information System (INIS)

    Amore, Paolo; Aranda, Alfredo; De Pace, Arturo; Lopez, Jorge A.

    2004-01-01

    We perform a study of various anharmonic potentials using a recently developed method. We calculate both the wave functions and the energy eigenvalues for the ground and first excited states of the quartic, sextic and octic potentials with high precision, comparing the results with other techniques available in the literature

  15. Comparative study of potato cultivation through micropropagation ...

    African Journals Online (AJOL)

    sonu

    Comparative study of potato cultivation through micropropagation and conventional farming methods .... and Murate potash were used as fertilizer source of nitrogen, phosphorus and potassium, respectively (Table 1) ..... through Tissue culture- Application and Feasibility. U.S.D.A.,. Beltsville. Agric. Res. Sci. Educ. Admin.

  16. AMERICAN EDUCATION SYSTEM: A COMPARATIVE STUDY

    OpenAIRE

    BAS, Gökhan

    2016-01-01

    The purpose of this study was to introduce the Education System of the United States of America (USA) and to compare it with the Turkish Education System. The Education System of the United States of America was held from different factors (e.g., education structure, curriculum and instruction, principal selection, educational supervision, special education ,teacher education, finance for education, international examinations, vs.) and these factors were explained under headlines in the study...

  17. IN-SITU PROBING OF RADIATION-INDUCED PROCESSING OF ORGANICS IN ASTROPHYSICAL ICE ANALOGS—NOVEL LASER DESORPTION LASER IONIZATION TIME-OF-FLIGHT MASS SPECTROSCOPIC STUDIES

    International Nuclear Information System (INIS)

    Gudipati, Murthy S.; Yang Rui

    2012-01-01

    Understanding the evolution of organic molecules in ice grains in the interstellar medium (ISM) under cosmic rays, stellar radiation, and local electrons and ions is critical to our understanding of the connection between ISM and solar systems. Our study is aimed at reaching this goal of looking directly into radiation-induced processing in these ice grains. We developed a two-color laser-desorption laser-ionization time-of-flight mass spectroscopic method (2C-MALDI-TOF), similar to matrix-assisted laser desorption and ionization time-of-flight (MALDI-TOF) mass spectroscopy. Results presented here with polycyclic aromatic hydrocarbon (PAH) probe molecules embedded in water-ice at 5 K show for the first time that hydrogenation and oxygenation are the primary chemical reactions that occur in astrophysical ice analogs when subjected to Lyα radiation. We found that hydrogenation can occur over several unsaturated bonds and the product distribution corresponds to their stabilities. Multiple hydrogenation efficiency is found to be higher at higher temperatures (100 K) compared to 5 K—close to the interstellar ice temperatures. Hydroxylation is shown to have similar efficiencies at 5 K or 100 K, indicating that addition of O atoms or OH radicals to pre-ionized PAHs is a barrierless process. These studies—the first glimpses into interstellar ice chemistry through analog studies—show that once accreted onto ice grains PAHs lose their PAH spectroscopic signatures through radiation chemistry, which could be one of the reason for the lack of PAH detection in interstellar ice grains, particularly the outer regions of cold, dense clouds or the upper molecular layers of protoplanetary disks.

  18. Proton Magnetic Resonance Spectroscopic Imaging in Newly Diagnosed Glioblastoma: Predictive Value for the Site of Postradiotherapy Relapse in a Prospective Longitudinal Study

    International Nuclear Information System (INIS)

    Laprie, Anne; Catalaa, Isabelle; Cassol, Emmanuelle; McKnight, Tracy R.; Berchery, Delphine; Marre, Delphine; Bachaud, Jean-Marc; Berry, Isabelle; Moyal, Elizabeth Cohen-Jonathan

    2008-01-01

    Purpose: To investigate the association between magnetic resonance spectroscopic imaging (MRSI)-defined, metabolically abnormal tumor regions and subsequent sites of relapse in data from patients treated with radiotherapy (RT) in a prospective clinical trial. Methods and Materials: Twenty-three examinations were performed prospectively for 9 patients with newly diagnosed glioblastoma multiforme studied in a Phase I trial combining Tipifarnib and RT. The patients underwent magnetic resonance imaging (MRI) and MRSI before treatment and every 2 months until relapse. The MRSI data were categorized by the choline (Cho)/N-acetyl-aspartate (NAA) ratio (CNR) as a measure of spectroscopic abnormality. CNRs corresponding to T1 and T2 MRI for 1,207 voxels were evaluated before RT and at recurrence. Results: Before treatment, areas of CNR2 (CNR ≥2) represented 25% of the contrast-enhancing (T1CE) regions and 10% of abnormal T2 regions outside T1CE (HyperT2). The presence of CNR2 was often an early indicator of the site of relapse after therapy. In fact, 75% of the voxels within the T1CE+CNR2 before therapy continued to exhibit CNR2 at relapse, compared with 22% of the voxels within the T1CE with normal CNR (p < 0.05). The location of new contrast enhancement with CNR2 corresponded in 80% of the initial HyperT2+CNR2 vs. 20.7% of the HyperT2 voxels with normal CNR (p < 0.05). Conclusion: Metabolically active regions represented a small percentage of pretreatment MRI abnormalities and were predictive for the site of post-RT relapse. The incorporation of MRSI data in the definition of RT target volumes for selective boosting may be a promising avenue leading to increased local control of glioblastomas

  19. First Spectroscopic Studies and Detection in SgrB2 of 13C-DOUBLY Substitued Ethyl Cyanide

    Science.gov (United States)

    Margulès, L.; Motiyenko, R. A.; Guillemin, J.-C.; Müller, Holger S. P.; Belloche, Arnaud

    2015-06-01

    Ethyl cyanide (CH_3CH_2CN) is one of the most abundant complex organic molecules in the interstellar medium firstly detected in OMC-1 and Sgr B2 in 1977. The vibrationally excited states are enough populated under ISM conditions and could be detected. Apart from the deuterated ones, all mono-substituted isotopologues of ethyl cyanide (13C and 15N have been detected in the ISM. The detection of isotopologues in the ISM is important: it can give information about the formation process of complex organic molecules, and it is essential to clean the ISM spectra from the lines of known molecules in order to detect new ones. The 12C/13C ratio found in SgrB2: 20-30 suggests that the doubly 13C could be present in the spectral line survey recently obtained with ALMA (EMoCA), but no spectroscopic studies exist up to now. We measured and analyzed the spectra of the 13C-doubly-substitued species up to 1 THz with the Lille solid-state based spectrometer. The spectroscopic results and and the detection of the doubly 13C species in SgrB2 will be presented. This work was supported by the CNES and the Action sur Projets de l'INSU, PCMI. This work was also done under ANR-13-BS05-0008-02 IMOLABS. Support by the Deutsche Forschungsgemeinschaft via SFB 956, project B3 is acknowledged D.~R.~Johnson, et al., Astrophys.~J. 1977, 218, L370 A.~Belloche, et al., A&A 2013, 559, A47 A.M.~Daly, et al., Astrophys.~J. 2013, 768, 81 K.~Demyk, et al. A&A 2007 466, 255 Margulès, et al. A&A 2009, 493, 565 Belloche et al. 2014, Science, 345, 1584

  20. A comparative study of various advanced fusions

    International Nuclear Information System (INIS)

    Momota, H.; Tomita, Y.; Nomura, Y.

    1983-01-01

    For the purpose of comparing the merits and demerits of various advanced fuel cycles, parametric studies of operation conditions are examined. The effects of nuclear elastic collisions and synchrotron radiation are taken into account. It is found that the high-#betta# Catalyzed DD fuel cycle with the transmutation of fusion-produced tritium into helium-3 is most feasible from the point of view of neutron production and tritium handling. The D-D fuel cycles seem to be less attractive compared to the Catalyzed DD. The p- 11 B and p- 6 Li fusion plasmas hardly attain the plasma Q value relevant to reactors. (author)

  1. Vibrational and UV spectroscopic studies of 2-coumaranone by experimental and density functional theory calculations

    Science.gov (United States)

    Priya, Y. Sushma; Rao, K. Ramachandra; Chalapathi, P. V.; Satyavani, M.; Veeraiah, A.

    2017-09-01

    The vibrational and electronic properties of 2-coumaranone have been reported in the ground state using experimental techniques (FT-IR, FT-Raman, UV spectra and fluorescence microscopic imaging) and density functional theory (DFT) employing B3LYP correlation with the 6-31G(d, p) basis set. The theoretically reported optimized parameters, vibrational frequencies etc., were compared with the experimental values, which yielded good concurrence between the experimental and calculated values. The assignments of the vibrational spectra were done with the help of normal co-ordinate analysis (NCA) following the Scaled Quantum Mechanical Force Field(SQMFF) methodology. The whole assignments of fundamental modes were based on the potential energy distribution (PED) matrix. The electric dipole moment and the first order hyperpolarizability of the 2-coumaranone have been computed using quantum mechanical calculations. NBO and HOMO, LUMO analyses have been carried out. UV spectrum of 2-coumaranone was recorded in the region 100-300 nm and compared with the theoretical UV spectrum using TD-DFT and SAC-CI methods by which a good agreement is observed. Fluorescence microscopic imaging study reflects that the compound fluoresces in the green-yellow region.

  2. A comparative study of Averrhoabilimbi extraction method

    Science.gov (United States)

    Zulhaimi, H. I.; Rosli, I. R.; Kasim, K. F.; Akmal, H. Muhammad; Nuradibah, M. A.; Sam, S. T.

    2017-09-01

    In recent year, bioactive compound in plant has become a limelight in the food and pharmaceutical market, leading to research interest to implement effective technologies for extracting bioactive substance. Therefore, this study is focusing on extraction of Averrhoabilimbi by different extraction technique namely, maceration and ultrasound-assisted extraction. Fewplant partsof Averrhoabilimbiweretaken as extraction samples which are fruits, leaves and twig. Different solvents such as methanol, ethanol and distilled water were utilized in the process. Fruit extractsresult in highest extraction yield compared to other plant parts. Ethanol and distilled water have significant role compared to methanol in all parts and both extraction technique. The result also shows that ultrasound-assisted extraction gave comparable result with maceration. Besides, the shorter period on extraction process gives useful in term of implementation to industries.

  3. Environmental Comparative Risk Assessment: A Case Study

    International Nuclear Information System (INIS)

    Ali, M.M.

    2007-01-01

    Health and environmental impacts associated with energy production and industrial activities as well as food production and agricultural activities have had great concern in the last decades. Early activities emerged in late 80s of the last century through an Inter- Agency project (lAEA, UNDY, WHO, ... ) on the comparative risk assessment from energy systems and industrial complexes. A work-shop on Risk Assessment and Management in large industrial areas was held in Alexandria Egypt on 20-33 Det 1993, sponsored by IAEA. Several conferences, experts work groups and workshops were held there of Recent trends in determining risks are: 1. Use of probabilistic risk assessment approach to identify hazardous activities and accident scenario. 2. development of data base on failure probabilities and appropriate physical models. 3. Development of related directives and regulations and criteria Comparative risk assessment case study as a tool for comparing risk is emphasized Criteria of exposure to human and ecological risks are addressed

  4. XPS and FTIR spectroscopic study on microwave treated high phosphorus iron ore

    International Nuclear Information System (INIS)

    Omran, Mamdouh; Fabritius, Timo; Elmahdy, Ahmed M.; Abdel-Khalek, Nagui A.; El-Aref, Mortada; Elmanawi, Abd El-Hamid

    2015-01-01

    Highlights: • The effect of microwave radiation on structure and chemical state of high phosphorus iron ore was studied. • FTIR analyses showed that after microwave radiation the functional chemical groups of phosphorus bearing minerals (fluorapatite) dissociated. • High resolution XPS analyses of Fe 2p peaks showed that after microwave radiation a portion of Fe(+III) was reduced to Fe(+II). • Microwave radiation had a positive effect on the magnetic properties of iron oxide, through formation of ferromagnetic phases. - Abstract: A growing interest in microwave heating has emerged recently. Several potential microwave applications regarding minerals’ processing have been investigated. This paper investigates the effect of microwave radiation on Egyptian high phosphorus iron ore. Three different iron ore samples have varying Fe 2 O 3 and P 2 O 5 contents and mineralogical textures were studied. A comparative study has been carried out between untreated and microwave treated iron ore. XRD and FTIR analyses showed that after microwave radiation the crystallinity of iron bearing minerals (hematite) increased, while the functional chemical groups of phosphorus bearing minerals (fluorapatite) and other gangues dissociated. High resolution XPS analyses of Fe 2p peaks showed that after microwave radiation a portion of Fe(+III) was reduced to Fe(+II). This means that after microwave radiation iron oxide (hematite, Fe 3+ ) transformed into more magnetic phase. The results indicated that microwave radiation had a positive effect on the magnetic properties of iron oxide, through formation of ferromagnetic phases

  5. Study of the cathodic region of a hydrogen luminescent discharge: spectroscopic diagnoses

    International Nuclear Information System (INIS)

    Barbeau, Claude

    1991-01-01

    This research thesis addresses the study of the cathodic region of a hydrogen luminescent discharge in direct current, and belongs to the field of studies on plasma-surface interactions, notably in order to understand and optimise electric discharges in H_2CH_4 mixtures used for steel cementation and hard carbon deposition. The author first presents the main characteristics of the abnormal discharge, and details operation conditions as well as the characteristics of the different experimental assemblies. The experimental study of the cathodic region has been mainly performed by high resolution emission spectroscopy, and multi-photon laser spectroscopy (laser-induced fluorescence, optogalvanic effect). In the second part, the author reports an analysis of the Doppler broadening of emission profiles of atomic lines (notably the Balmer series). Experimental results are compared with those of Monte Carlo simulation which addresses mechanisms of creation of excited atoms as well as their energetic distribution. The next parts report the development of methods and techniques for the measurement of the electric field of the cathodic drop and of gas temperature, experimental results and their interpretation [fr

  6. Neutron vibrational spectroscopic studies of novel tire-derived carbon materials.

    Science.gov (United States)

    Li, Yunchao; Cheng, Yongqiang; Daemen, Luke L; Veith, Gabriel M; Levine, Alan M; Lee, Richard J; Mahurin, Shannon M; Dai, Sheng; Naskar, Amit K; Paranthaman, Mariappan Parans

    2017-08-23

    Sulfonated tire-derived carbons have been demonstrated to be high value-added carbon products of tire recycling in several energy storage system applications including lithium, sodium, potassium ion batteries and supercapacitors. In this communication, we compared different temperature pyrolyzed sulfonated tire-derived carbons with commercial graphite and unmodified/non-functionalized tire-derived carbon by studying the surface chemistry and properties, vibrational spectroscopy of the molecular structure, chemical bonding such as C-H bonding, and intermolecular interactions of the carbon materials. The nitrogen adsorption-desorption studies revealed the tailored micro and meso pore size distribution of the carbon during the sulfonation process. XPS and neutron vibrational spectra showed that the sulfonation of the initial raw tire powders could remove the aliphatic hydrogen containing groups ([double bond splayed left]CH 2 and -CH 3 groups) and reduce the number of heteroatoms that connect to carbon. The absence of these functional groups could effectively improve the first cycle efficiency of the material in rechargeable batteries. Meanwhile, the introduced -SO 3 H functional group helped in producing terminal H at the edge of the sp 2 bonded graphite-like layers. This study reveals the influence of the sulfonation process on the recovered hard carbon from used tires and provides a pathway to develop and improve advanced energy storage materials.

  7. Comparative Study of Bancruptcy Prediction Models

    Directory of Open Access Journals (Sweden)

    Isye Arieshanti

    2013-09-01

    Full Text Available Early indication of bancruptcy is important for a company. If companies aware of  potency of their bancruptcy, they can take a preventive action to anticipate the bancruptcy. In order to detect the potency of a bancruptcy, a company can utilize a a model of bancruptcy prediction. The prediction model can be built using a machine learning methods. However, the choice of machine learning methods should be performed carefully. Because the suitability of a model depends on the problem specifically. Therefore, in this paper we perform a comparative study of several machine leaning methods for bancruptcy prediction. According to the comparative study, the performance of several models that based on machine learning methods (k-NN, fuzzy k-NN, SVM, Bagging Nearest Neighbour SVM, Multilayer Perceptron(MLP, Hybrid of MLP + Multiple Linear Regression, it can be showed that fuzzy k-NN method achieve the best performance with accuracy 77.5%

  8. Robust canonical correlations: A comparative study

    OpenAIRE

    Branco, JA; Croux, Christophe; Filzmoser, P; Oliveira, MR

    2005-01-01

    Several approaches for robust canonical correlation analysis will be presented and discussed. A first method is based on the definition of canonical correlation analysis as looking for linear combinations of two sets of variables having maximal (robust) correlation. A second method is based on alternating robust regressions. These methods axe discussed in detail and compared with the more traditional approach to robust canonical correlation via covariance matrix estimates. A simulation study ...

  9. Comparative Study on Water Impact Problem

    OpenAIRE

    Yang, Liang; Yang, Hao; Yan, Shiqiang; Ma, Qingwei; Bihnam, Maria

    2016-01-01

    This paper presents a comparative numerical study for the water impact problems due to dropping of triangular wedges or ship sections. In the numerical investigation, both the dynamic mesh technique and immersed boundary method adopting fixed Cartesian grids have been adopted in order to conform to the motion of the structure. For the former, a multiple-phase solver with the volume of fluid for identifying the free surface is implemented. In the simulation using this method, both the compress...

  10. Electrochemical and spectroscopic study of interfacial interactions between chalcopyrite and typical flotation process reagents

    Science.gov (United States)

    Urbano, Gustavo; Lázaro, Isabel; Rodríguez, Israel; Reyes, Juan Luis; Larios, Roxana; Cruz, Roel

    2016-02-01

    Comparative voltammetry and differential double-layer capacitance studies were performed to evaluate interfacial interactions between chalcopyrite (CuFeS2) and n-isopropyl xanthate (X) in the presence of ammonium bisulfite/39wt% SO2 and caustic starch at different pH values. Raman spectroscopy, Fourier transform infrared (FTIR) spectroscopy, contact angle measurements, and microflotation tests were used to establish the type and extent of xanthate adsorption as well as the species involved under different mineral surface conditions in this study. The results demonstrate that the species that favor a greater hydrophobicity of chalcopyrite are primarily CuX and S0, whereas oxides and hydroxides of Cu and Fe as well as an excess of starch decrease the hydrophobicity. A conditioning of the mineral surface with ammonium bisulfite/39wt% SO2 at pH 6 promotes the activation of surface and enhances the xanthate adsorption. However, this effect is diminished at pH ≥ 8, when an excess of starch is added during the preconditioning step.

  11. Study on x-ray spectroscopic analysis by the use of nuclear radiations from radioisotopes

    International Nuclear Information System (INIS)

    Tominaga, Hiroshi

    1977-02-01

    The basis and practice of analytical application of the characteristic X rays of low atomic number elements excited by mainly alpha rays from radioisotopes were studied. Some alpha emitters were proved to be advantageously usable to those elements, in particular, very low atomic number elements, despite their accompanying radiations. Operating characteristics of gas flow proportional counters were fully investigated, and besides, the characteristics of pulse-height distribution continuum in those counters and semiconductor detectors were comparatively studied as the detector for the low energy X rays. For calibration in quantitative analysis by the X-ray spectroscopy, a new simple semitheoretical method for thin specimens is proposed and on the other hand general formulae for matrix correction in thick specimens was derived. An industrial X-ray analyzer to simultaneously analyze four main elements of cement raw material mixtures was constructed with the use of a 210 Po alpha-ray source and gain-controlled proportional counters. Problems in practical analysis for the process control were solved and the analyzer has been used routinely in the process for more than ten years. Another analytical application to airborne dust is described as a typical example of application of the proposed calibration method for thin specimens. (auth.)

  12. An Ultraviolet Resonance Raman Spectroscopic Study of Cisplatin and Transplatin Interactions with Genomic DNA.

    Science.gov (United States)

    Geng, Jiafeng; Aioub, Mena; El-Sayed, Mostafa A; Barry, Bridgette A

    2017-09-28

    Ultraviolet resonance Raman (UVRR) spectroscopy is a label-free method to define biomacromolecular interactions with anticancer compounds. Using UVRR, we describe the binding interactions of two Pt(II) compounds, cisplatin (cis-diamminedichloroplatinum(II)) and its isomer, transplatin, with nucleotides and genomic DNA. Cisplatin binds to DNA and other cellular components and triggers apoptosis, whereas transplatin is clinically ineffective. Here, a 244 nm UVRR study shows that purine UVRR bands are altered in frequency and intensity when mononucleotides are treated with cisplatin. This result is consistent with previous suggestions that purine N7 provides the cisplatin-binding site. The addition of cisplatin to DNA also causes changes in the UVRR spectrum, consistent with binding of platinum to purine N7 and disruption of hydrogen-bonding interactions between base pairs. Equally important is that transplatin treatment of DNA generates similar UVRR spectral changes, when compared to cisplatin-treated samples. Kinetic analysis, performed by monitoring decreases of the 1492 cm -1 band, reveals biphasic kinetics and is consistent with a two-step binding mechanism for both platinum compounds. For cisplatin-DNA, the rate constants (6.8 × 10 -5 and 6.5 × 10 -6 s -1 ) are assigned to the formation of monofunctional adducts and to bifunctional, intrastrand cross-linking, respectively. In transplatin-DNA, there is a 3.4-fold decrease in the rate constant of the slow phase, compared with the cisplatin samples. This change is attributed to generation of interstrand, rather than intrastrand, adducts. This longer reaction time may result in increased competition in the cellular environment and account, at least in part, for the lower pharmacological efficacy of transplatin.

  13. Linear pneumatic motors – a comparative study

    Directory of Open Access Journals (Sweden)

    Deaconescu Tudor

    2017-01-01

    Full Text Available The paper presents a comparative study of the performance of single-acting cylinders, diaphragm cylinders and pneumatic muscles, and offers users information that allows the selection of an optimum technical solution. Such a study was necessary, in view of the numerous papers on pneumatic muscle applications found in literature, that assert the superiority of pneumatic muscles over other pneumatic linear motors in relation to quantities like dimensions, mass, developed force or energy-to-mass ratios, however without offering concrete data.

  14. A comparative study of two shovel designs.

    Science.gov (United States)

    Degani, A; Asfour, S S; Waly, S M; Koshy, J G

    1993-10-01

    In the present study a modified shovel design with two perpendicular shafts is presented. This modified, two-shaft shovel was compared with a regular shovel. The modified shovel was evaluated and tested in a controlled laboratory environment using surface electromyography recorded from the lumbar paraspinal muscles. The new shovel design was also tested in a field study using ratings of perceived exertion. The results indicate that there was a significant reduction in EMG values of the lumbar paraspinal muscles and a consistent reduction in perceived exertion ratings while the modified shovel was being used for removing dirt in digging trenches up to 90 cm in depth.

  15. [Nonprocess autism in children: comparative etiopathogenetic study].

    Science.gov (United States)

    Kagan, V E

    1979-01-01

    Etiopathogenesis of the childhood autism syndrome of a non-process nature is discussed on the basis of a comparative study of 156 children aged from 3 to 16 years. In the etiological complex there is a prevalence of early exogenous-organic noxious factors, which is reflected in disturbances of mental divelopment, maturation of the system of hemispheric pair work. The data of follow-up studies and treatment confirm a conclusion about a residual-organic basis in the syndrome of childhood autism.

  16. XPS and FTIR spectroscopic study on microwave treated high phosphorus iron ore

    Energy Technology Data Exchange (ETDEWEB)

    Omran, Mamdouh, E-mail: mamdouh.omran@oulu.fi [Process Metallurgy Research Group, Faculty of Technology, University of Oulu (Finland); Mineral Processing and Agglomeration Lab, Central Metallurgical Research and Development Institute, Cairo (Egypt); Fabritius, Timo [Process Metallurgy Research Group, Faculty of Technology, University of Oulu (Finland); Elmahdy, Ahmed M.; Abdel-Khalek, Nagui A. [Mineral Processing and Agglomeration Lab, Central Metallurgical Research and Development Institute, Cairo (Egypt); El-Aref, Mortada; Elmanawi, Abd El-Hamid [Geology Department, Faculty of Science, Cairo University, Giza 12613 (Egypt)

    2015-08-01

    Highlights: • The effect of microwave radiation on structure and chemical state of high phosphorus iron ore was studied. • FTIR analyses showed that after microwave radiation the functional chemical groups of phosphorus bearing minerals (fluorapatite) dissociated. • High resolution XPS analyses of Fe 2p peaks showed that after microwave radiation a portion of Fe(+III) was reduced to Fe(+II). • Microwave radiation had a positive effect on the magnetic properties of iron oxide, through formation of ferromagnetic phases. - Abstract: A growing interest in microwave heating has emerged recently. Several potential microwave applications regarding minerals’ processing have been investigated. This paper investigates the effect of microwave radiation on Egyptian high phosphorus iron ore. Three different iron ore samples have varying Fe{sub 2}O{sub 3} and P{sub 2}O{sub 5} contents and mineralogical textures were studied. A comparative study has been carried out between untreated and microwave treated iron ore. XRD and FTIR analyses showed that after microwave radiation the crystallinity of iron bearing minerals (hematite) increased, while the functional chemical groups of phosphorus bearing minerals (fluorapatite) and other gangues dissociated. High resolution XPS analyses of Fe 2p peaks showed that after microwave radiation a portion of Fe(+III) was reduced to Fe(+II). This means that after microwave radiation iron oxide (hematite, Fe{sup 3+}) transformed into more magnetic phase. The results indicated that microwave radiation had a positive effect on the magnetic properties of iron oxide, through formation of ferromagnetic phases.

  17. Synthesis, spectroscopic analyses (FT-IR and NMR), vibrational study, chemical reactivity and molecular docking study and anti-tubercular activity of condensed oxadiazole and pyrazine derivatives

    Science.gov (United States)

    El-Azab, Adel S.; Mary, Y. Sheena; Abdel-Aziz, Alaa A. M.; Miniyar, Pankaj B.; Armaković, Stevan; Armaković, Sanja J.

    2018-03-01

    The Fourier transform infrared spectra of the compounds 2-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazine (PHOXPY), 2-(5-styryl-1,3,4-oxadiazol-2-yl)pyrazine (STOXPY) and 2-(5-(furan-2-yl)-1,3,4-oxadiazol-2-yl)pyrazine (FUOXPY) have been recorded and the wavenumbers are computed at the density functional theory level. The assignments of all the fundamental bands of each molecule are made using potential energy distribution. The computed values of dipole moment, polarizability and hyperpolarizability values indicate that the title molecules exhibit NLO properties. The HOMO and LUMO energies demonstrate the chemical stability of the molecules and NBO analysis is made to study the stability of molecules arising from hyper conjugative interactions and charge delocalization. Detailed computational analysis and spectroscopic characterization has been performed for three newly synthesized oxadiazole derivatives. Obtained computational and experimental results have been mutually compared in order to understand the influence of structural parts specific for each derivative. From the MIC determination, MTb H37Rv was found to be sensitive to compounds, PHOXPY, STOXPY and FUOXPY. The results obtained from anti-TB activity are more promising as the compounds were found to be more potent than reference standards, streptomycin and pyrazinamide. Efforts were made in order to predict both global and local reactive properties of the title oxadiazole derivatives, including their sensitivity towards autoxidation mechanism and influence of water. The results obtained from anti-TB activity are more promising for the title compounds. Interaction with representative protein Pterindeaminase inhibitor asricin A was also investigated using the molecular docking procedure. The docked ligands form stable complexes with the receptor ricin A and the docking results suggest that these compounds can be developed as new anti-cancer drugs.

  18. Theoretical study of H2/+/ spectroscopic properties. II, III. [2p and 3d excited electronic states

    Science.gov (United States)

    Beckel, C. L.; Shafi, M.; Peek, J. M.

    1973-01-01

    Description of the theoretical spectroscopic properties of the 2p pi/sub u/ and 3d sigma/sub g/ excited states of the H2/+/ hydrogen molecular ion. Numerical integration of the Schrodinger equation is used to determine vibration-rotation eigenvalues. Dunham power series expansions are used to determine the equilibrium separation, potential coefficients, and spectroscopic constants. The eigenvalues are used to determine delta-G, Bv, Dv, and Hv.

  19. Ruthenium complexes containing 2-(2-nitrosoaryl)pyridine: structural, spectroscopic, and theoretical studies.

    Science.gov (United States)

    Chan, Siu-Chung; Cheung, Ho-Yuen; Wong, Chun-Yuen

    2011-11-21

    analysis shows that the amount of positive charge on the Ru centers and the [Ru([14]aneS4)] moieties in 2a and 2b is larger than that in [Ru(bpy)([14]aneS4)](2+). According to the results of the structural, spectroscopic, electrochemical, and theoretical investigations, the ON(^)N ligands in this work have considerable π-acidic character and behave as better electron acceptors than bpy.

  20. Spectroscopic studies and quantum chemical investigations of (3,4-dimethoxybenzylidene) propanedinitrile.

    Science.gov (United States)

    Gupta, Ujval; Kumar, Vinay; Singh, Vivek K; Kant, Rajni; Khajuria, Yugal

    2015-04-05

    The Fourier Transform Infrared (FTIR), Ultra-Violet Visible (UV-Vis) spectroscopy and Thermogravimetric (TG) analysis of (3,4-dimethoxybenzylidene) propanedinitrile have been carried out and investigated using quantum chemical calculations. The molecular geometry, harmonic vibrational frequencies, Mulliken charges, natural atomic charges and thermodynamic properties in the ground state have been investigated by using Hartree Fock Theory (HF) and Density Functional Theory (DFT) using B3LYP functional with 6-311G(d,p) basis set. Both HF and DFT methods yield good agreement with the experimental data. Vibrational modes are assigned with the help of Vibrational Energy Distribution Analysis (VEDA) program. UV-Visible spectrum was recorded in the spectral range of 190-800nm and the results are compared with the calculated values using TD-DFT approach. Stability of the molecule arising from hyperconjugative interactions, charge delocalization have been analyzed using natural bond orbital (NBO) analysis. The results obtained from the studies of Highest Occupied Molecular Orbital (HOMO) and Lowest Unoccupied Molecular Orbital (LUMO) are used to calculate molecular parameters like ionization potential, electron affinity, global hardness, electron chemical potential and global electrophilicity. Copyright © 2014 Elsevier B.V. All rights reserved.

  1. Combined microcalorimetric and IR spectroscopic study on carbon dioxide adsorption in H-MCM-22

    Energy Technology Data Exchange (ETDEWEB)

    Arean, C.O., E-mail: co.arean@uib.es [Department of Chemistry, University of the Balearic Islands, 07122 Palma de Mallorca (Spain); Delgado, M.R. [Department of Chemistry, University of the Balearic Islands, 07122 Palma de Mallorca (Spain); Bulánek, R.; Frolich, K. [Department of Physical Chemistry, Faculty of Chemical Technology, University of Pardubice, 532 10 Pardubice (Czech Republic)

    2014-10-15

    Highlights: • Adsorption calorimetry and variable temperature IR spectroscopy is used to study adsorption of CO{sub 2} in the protonic zeolite H-MCM-22. • By simultaneously recording IR absorbance over a temperature range, temperature and equilibrium pressure, standard adsorption enthalpy and entropy of CO{sub 2} was determined. • The results are discussed in the broader context of carbon dioxide capture from the flue gas of fossil fuel fired power stations. - Abstract: The thermodynamics of carbon dioxide adsorption in the protonic zeolite H-MCM-22 (Si:Al = 16:1) was investigated by means of adsorption calorimetry and variable-temperature IR spectroscopy, a technique that affords determination of standard adsorption enthalpy (ΔH{sup 0}) and entropy (ΔS{sup 0}) from analysis of a series of IR spectra recorded over a temperature range while simultaneously measuring equilibrium pressure inside a closed IR cell. ΔH{sup 0} resulted to be −24.5 (±2) kJ mol{sup −1}, while for the entropy change the value of ΔS{sup 0} = −115 (±10) J mol{sup −1} K{sup −1} was obtained. The obtained ΔH{sup 0} value is compared with those reported in the literature for the adsorption of CO{sub 2} on other zeolites, and discussed in the context of carbon dioxide capture and sequestration.

  2. Floatability of Fe-bearing silicates in the presence of starch: Adsorption and spectroscopic studies

    International Nuclear Information System (INIS)

    Severov, V V; Filippova, I V; Filippov, L O

    2013-01-01

    Natural polysaccharides such as starch, dextrin, cellulose and their derivatives are promising non-toxic and biodegradable organic flocculants and flotation depressants. This paper presents the investigation of mechanism of adsorption of corn starch on quartz and Fe-bearing amphibole, i.e. pargasite. The direct measurement of starch adsorption on the mineral surfaces shows no difference between quartz and pargasite. However, the starch adsorption on the magnetite is more important. FT-IR spectroscopy studies reports different adsorption mechanism of starch on quartz and pargasite surface. The key changes observed in starch absorption on quartz are the major shifts in C-0 stretching frequencies presumed existence of a hydrogen bond between starch and quartz surface. The similar changes were observed in this region of IR-band for pargasite. The appearance and disappearance of the bands in the region 960-920 cm −1 corresponds probably to formation of a new chemical bond between starch O-H groups and metal atoms on pargasite surface with formation of a surface complex. This result confirms that adsorption of the starch on the pargasite surface is droved by two mechanism. Hence, existence of strong chemical bond between starch and pargasite surface explains decrease of its floatability compared to quartz in process of iron ore flotation and forces to search new conditioning reagent modes.

  3. Floatability of Fe-bearing silicates in the presence of starch: Adsorption and spectroscopic studies

    Science.gov (United States)

    Severov, V. V.; Filippova, I. V.; Filippov, L. O.

    2013-03-01

    Natural polysaccharides such as starch, dextrin, cellulose and their derivatives are promising non-toxic and biodegradable organic flocculants and flotation depressants. This paper presents the investigation of mechanism of adsorption of corn starch on quartz and Fe-bearing amphibole, i.e. pargasite. The direct measurement of starch adsorption on the mineral surfaces shows no difference between quartz and pargasite. However, the starch adsorption on the magnetite is more important. FT-IR spectroscopy studies reports different adsorption mechanism of starch on quartz and pargasite surface. The key changes observed in starch absorption on quartz are the major shifts in C-0 stretching frequencies presumed existence of a hydrogen bond between starch and quartz surface. The similar changes were observed in this region of IR-band for pargasite. The appearance and disappearance of the bands in the region 960-920 cm-1 corresponds probably to formation of a new chemical bond between starch O-H groups and metal atoms on pargasite surface with formation of a surface complex. This result confirms that adsorption of the starch on the pargasite surface is droved by two mechanism. Hence, existence of strong chemical bond between starch and pargasite surface explains decrease of its floatability compared to quartz in process of iron ore flotation and forces to search new conditioning reagent modes.

  4. Photoluminescence in Carborane-Stilbene Triads: A Structural, Spectroscopic, and Computational Study.

    Science.gov (United States)

    Cabrera-González, Justo; Viñas, Clara; Haukka, Matti; Bhattacharyya, Santanu; Gierschner, Johannes; Núñez, Rosario

    2016-09-12

    A set of triads in which o- and m-carborane clusters are bonded to two stilbene units through Ccluster -CH2 bonds was synthesized, and their structures were confirmed by X-ray diffraction. A study on the influence of the o- and m- isomers on the absorption and photoluminescence properties of the stilbene units in solution revealed no charge-transfer contributions in the lowest excited state, as confirmed by (TD)DFT calculations. The presence of one or two B-I groups in m-carborane derivatives does not affect the emission properties of the stilbenes in solution, probably due to the rather large distance between the iodo substituents and the fluorophore. Nevertheless, a significant redshift of the photoluminescence (PL) emission maximum in the solid state (thin films and powder samples) compared to solution was observed; this can be traced back to PL sensitization, most probably due to more densely packed stilbene moieties. Remarkably, the PL absolute quantum yields of powder samples are significantly higher than those in solution, and this was attributed to the restricted environment and the aforementioned sensitization. Thus, the bonding of the carborane clusters to two stilbene units preserves their PL behavior in solution, but produces significant changes in the solid state. Furthermore, iodinated species can be considered to be promising precursors for theranostic agents in which both imaging and therapeutic functions could possibly be combined. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  5. Vibrational spectroscopic study of poldervaartite CaCa[SiO3(OH)(OH)

    Science.gov (United States)

    Frost, Ray L.; López, Andrés; Scholz, Ricardo; Lima, Rosa Malena Fernandes

    2015-02-01

    We have studied the mineral poldervaartite CaCa[SiO3(OH)(OH)] which forms a series with its manganese analogue olmiite CaMn[SiO3(OH)](OH) using a range of techniques including scanning electron microscopy, thermogravimetric analysis, Raman and infrared spectroscopy. Chemical analysis shows the mineral is reasonably pure and contains only calcium and manganese with low amounts of Al and F. Thermogravimetric analysis proves the mineral decomposes at 485 °C with a mass loss of 7.6% compared with the theoretical mass loss of 7.7%. A strong Raman band at 852 cm-1 is assigned to the SiO stretching vibration of the SiO3(OH) units. Two Raman bands at 914 and 953 cm-1 are attributed to the antisymmetric vibrations. Intense prominent peaks observed at 3487, 3502, 3509, 3521 and 3547 cm-1 are assigned to the OH stretching vibration of the SiO3(OH) units. The observation of multiple OH bands supports the concept of the non-equivalence of the OH units. Vibrational spectroscopy enables a detailed assessment of the molecular structure of poldervaartite.

  6. 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.

  7. An Exploratory Study of Spectroscopic Glutamatergic Correlates of Cortical Excitability in Depressed Adolescents

    Directory of Open Access Journals (Sweden)

    Charles P. Lewis

    2016-11-01

    Full Text Available Introduction: Transcranial magnetic stimulation (TMS research has suggested dysfunction in cortical glutamatergic systems in depression, while proton magnetic resonance spectroscopy (1H-MRS studies have demonstrated deficits in concentrations of glutamatergic metabolites in depressed individuals in several cortical regions, including the anterior cingulate cortex (ACC. However, few studies have combined TMS and MRS methods to examine relationships between glutamatergic neurochemistry and excitatory and inhibitory neural functions, and none have utilized TMS-MRS methodology in clinical populations or in youth. This exploratory study aimed to examine relationships between TMS measures of cortical excitability and inhibition and concentrations of glutamatergic metabolites as measured by 1H-MRS in depressed adolescents. Methods: Twenty-four children and adolescents (aged 11-18 years with depressive symptoms underwent TMS testing, which included measures of the resting motor threshold (RMT, cortical silent period (CSP, short-interval intracortical inhibition (SICI, and intracortical facilitation (ICF. Fourteen participants from the same sample also completed 1H-MRS in a 3 T MRI scanner after TMS testing. Glutamate + glutamine (Glx concentrations were measured in medial ACC and left primary motor cortex voxels with a TE-optimized PRESS sequence. Metabolite concentrations were corrected for cerebrospinal fluid after tissue segmentation. Pearson product-moment and Spearman rank-order correlations were calculated to assess relationships between TMS measures and Glx. Results: In the left primary motor cortex voxel, Glx had a significant positive correlation with the RMT. In the medial ACC voxel, Glx had significant positive correlations with ICF at the 10-ms and 20-ms ISIs.Conclusions: These preliminary data implicate glutamate in cortical excitatory processes measured by TMS. Limitations included small sample size, lack of healthy control comparators

  8. Comparative Study of Daylighting Calculation Methods

    Directory of Open Access Journals (Sweden)

    Mandala Ariani

    2018-01-01

    Full Text Available The aim of this study is to assess five daylighting calculation method commonly used in architectural study. The methods used include hand calculation methods (SNI/DPMB method and BRE Daylighting Protractors, scale models studied in an artificial sky simulator and computer programs using Dialux and Velux lighting software. The test room is conditioned by the uniform sky conditions, simple room geometry with variations of the room reflectance (black, grey, and white color. The analyses compared the result (including daylight factor, illumination, and coefficient of uniformity value and examines the similarity and contrast the result different. The color variations trial is used to analyses the internally reflection factor contribution to the result.

  9. High-Temperature Elasticity of Topaz: A Resonant Ultrasound Spectroscopic study

    Science.gov (United States)

    Tennakoon, S.; Peng, Y.; Andreu, L.; Rivera, F.; Mookherjee, M.; Manthilake, G.; Speziale, S.

    2017-12-01

    Topaz (Al2SiO4(F,OH)2) is a hydrous aluminosilicate mineral stable in the hydrated sediments in subduction zone settings and could transport water into the Earth's interior. To constrain the amount of water subducted, it is important to have a better understanding of the elastic constants of hydrous phases and compare them with the geophysical observations. In this study, we explored the full elastic moduli tensor for a single crystal topaz using Resonant Ultrasound Spectroscopy. We determined the full elastic moduli tensor at ambient conditions (1 bar and 297 K), with the principal components- C11, C22, and C33 are 279, 352 and 288 GPa respectively, the off-diagonal components- C­12, C13, and C23 are 124, 72, and 82 GPa respectively, and the shear components- C44, C55, and C66 are 111, 134, and 130 GPa respectively. The compressional (AVP) and shear (AVS) anisotropy for topaz are 13 and 14 % respectively. The aggregate bulk (K) and shear (G) moduli are 162 and 117 GPa respectively. We determined the elasticity of topaz up to 1000 K. The components of the full elastic moduli tensor show softening at high temperature. Temperature derivatives of sound velocity of topaz, dVP/dT = -3.5 ×10-4 km/s/K and dVS/dT = -2.2 ×10-4 km/s/K are smaller than those for corundum [1], α-quartz [2], and olivine [3]. In contrast, the temperature derivatives of primary and shear sound velocity for topaz is greater than that of pyrope garnet [4]. The elasticity and sound velocity of topaz also vary as a function of chemistry i.e., OH-F contents. Our study demonstrates that the effect of composition (xOH) on the velocity is more pronounced than that of temperature.Acknowledgement: This study is supported by US NSF awards EAR-1634422. Reference: [1] Goto, T. et al.,1989, J. Geophys. Res., 94, 7588; [2] Ohno, I. et al., 2006, Phys. Chem. Miner., 33, 1-9; [3] Isaak, D. G., 1992, J. Geophys. Res. Solid Earth, 97, 1871-1885; [4] Sinogeikin, S. V., Bass, J. D., 2002, Earth Planet. Sci. Lett

  10. Spectroscopic studies of europium-tetracyclines complexes and their applications in detection of hydrogen peroxide and urea peroxide

    International Nuclear Information System (INIS)

    Grasso, Andrea Nastri

    2010-01-01

    In this work were studied the spectroscopic properties of trivalent europium ion complexed with components of tetracycline family, chlorotetracycline, oxytetracycline and metacycline, in the presence of hydrogen peroxide and urea peroxide. Optical parameters were obtained such as absorption, emission, lifetime and calibration curves were constructed for luminescence spectra. Experiments were carried out with both inorganic compounds and europium-tetracyclines complexes in order to verify possible interferences. Studies for glucose determination were also described using europium-tetracyclines complexes as biosensors. Results show that europium tetracyclines complexes emit a narrow band in the visible region and, in the presence of hydrogen peroxide or urea peroxide there is a greater enhancement in their luminescence and lifetime. Thus, europium-tetracyclines complexes studied can be used as biosensors for hydrogen and urea peroxides determination as a low cost and room temperature method. An indirect method for glucose determination was studied by adding glucose oxidase enzyme in europium-tetracyclines complex in the presence of glucose promoting as product hydrogen peroxide. (author)

  11. Risk indices in comparative risk assessment studies

    International Nuclear Information System (INIS)

    Hubert, P.

    1984-01-01

    More than a decade ago the development of comparative risk assessment studies aroused overwhelming interest. There was no doubt that data on the health and safety aspects of energy systems would greatly benefit, or even end, the debate on nuclear energy. Although such attempts are still strongly supported, the rose-coloured expectations of the early days have faded. The high uncertainties, and the contradictory aspect, of the first results might explain this evolution. The loose connection between the range of computed risk indices and the questions on which the debate was focused is another reason for this decline in interest. Important research work is being carried out aiming at reducing the different kinds of uncertainties. Rather than the uncertainties, the paper considers the meaning of available risk indices and proposes more significant indices with respect to the goals of risk assessment. First, the indices which are of frequent use in comparative studies are listed. The stress is put on a French comparative study from which most examples are drawn. Secondly, the increase in magnitude of the indices and the decrease in the attributability of the risk to a given system is shown to be a consequence of the trend towards more comprehensive analyses. Thirdly, the ambiguity of such indices as the collective occupational risk is underlined, and a possible solution is suggested. Whenever risk assessments are related to pragmatic decision making problems it is possible to find satisfactory risk indices. The development of cost-effectiveness analyses and the proposals for quantitative safety goals clearly demonstrate this point. In the field of comparison of social impacts some proposals are made, but there remain some gaps still to be filled. (author)

  12. EFQPSK Versus CERN: A Comparative Study

    Science.gov (United States)

    Borah, Deva K.; Horan, Stephen

    2001-01-01

    This report presents a comparative study on Enhanced Feher's Quadrature Phase Shift Keying (EFQPSK) and Constrained Envelope Root Nyquist (CERN) techniques. These two techniques have been developed in recent times to provide high spectral and power efficiencies under nonlinear amplifier environment. The purpose of this study is to gain insights into these techniques and to help system planners and designers with an appropriate set of guidelines for using these techniques. The comparative study presented in this report relies on effective simulation models and procedures. Therefore, a significant part of this report is devoted to understanding the mathematical and simulation models of the techniques and their set-up procedures. In particular, mathematical models of EFQPSK and CERN, effects of the sampling rate in discrete time signal representation, and modeling of nonlinear amplifiers and predistorters have been considered in detail. The results of this study show that both EFQPSK and CERN signals provide spectrally efficient communications compared to filtered conventional linear modulation techniques when a nonlinear power amplifier is used. However, there are important differences. The spectral efficiency of CERN signals, with a small amount of input backoff, is significantly better than that of EFQPSK signals if the nonlinear amplifier is an ideal clipper. However, to achieve such spectral efficiencies with a practical nonlinear amplifier, CERN processing requires a predistorter which effectively translates the amplifier's characteristics close to those of an ideal clipper. Thus, the spectral performance of CERN signals strongly depends on the predistorter. EFQPSK signals, on the other hand, do not need such predistorters since their spectra are almost unaffected by the nonlinear amplifier, Ibis report discusses several receiver structures for EFQPSK signals. It is observed that optimal receiver structures can be realized for both coded and uncoded EFQPSK

  13. Laboratory studies of spectroscopic markers for the characterization of surface erosion by plasmas

    International Nuclear Information System (INIS)

    Manos, D.M.; Bennett, T.; Herzer, M.; Schwarzmann, J.

    1992-01-01

    The erosion rates in portions of fusion plasma devices like the ITER tokamak are sufficiently high that nearly real-time information on cumulative removal is needed for control and machine safety. We are developing a digitally--encoded scheme to indicate the depth of erosion at numerous poloidal and toroidal locations around ITER. The scheme uses materials embedded in the walls and divertors, which, when uncovered, present remotely detectable signals. This paper reports laboratory experiments on prototype markers consisting of combinations of up to 5 elements (Au,Pd,Ag,In,Ga) along with Au,Pt, and Ta pure metals. The markers were bonded to 4-D carbon-carbon composite of the type proposed for use in the ITER first wall, and placed in the lower-hybrid-driven plasma of the atomic beam facility at PPL. The paper describes this device Light emission was characterized using a 1 meter Czerny-Turner vacuum ultraviolet monochromator. The samples were characterized both before and after plasma exposure by Auger spectroscopy. We report the time-dependent behavior of the spectra of the visible and ultraviolet light emitted by the plasma when the markers are uncovered by the erosion showing emission lines of the marker elements which are easily distinguished from the background plasma lines. The dependence of the light intensity on bias voltage is compared to the known sputtering yields of the elements. The optical detection method allows exploration of the threshold dependence of these multi-element targets. An exponential dependence of yield above threshold was observed for all of the elements studied

  14. Laboratory studies of spectroscopic markers for the characterization of surface erosion by plasmas

    International Nuclear Information System (INIS)

    Manos, D.M.; Bennett, T.; Herzer, M.; Schwarzmann, J.

    1992-01-01

    The erosion rates in portions of fusion plasma devices like the ITER tokamak are sufficiently high that nearly real-time information on cumulative removal is needed for control and machine safety. We are developing a digitially-encoded scheme to indicate the depth of erosion at numerous poloidal and toroidal locations around ITER. The scheme uses materials embedded in the walls and divertors to present remotely detectable signals. This paper reports laboratory experiments on prototype markers consisting of combinations of up to five elements (Au, Pd, Ag, In, Ga) along with Au, Pt, and Ta pure metals. The markers were bonded to 4-D carbon-carbon composite of the type proposed for use in the ITER first wall, and exposed to He bombardment in the lower-hybrid-driven plasma of the atomic beam facility at PPL. The paper describes this device. Light]emission was characterized using a 1 m Czerny-Turner vacuum ultraviolet monochromator. The samples were characterized both before and after plasma exposure by Auger spectroscopy. We report the time-dependent behavior of the spectra of the visible and ultraviolet light emitted by the plasma. When the markers are uncovered by the erosion, emission lines of the marker elements are easily distinguished from the He background plasma lines. The dependence of the light intensity on bias voltage is compared to the known sputtering yields of the elements. The optical detection method allows exploration of the threshold dependence of these multi-element targets. An exponential dependence of yield above threshold was observed for all of the elements studied, in contrast to previous models. (orig.)

  15. CURRICULAR OFFER INFLUENCING STUDENTS’ SATISFACTION: COMPARATIVE STUDY

    Directory of Open Access Journals (Sweden)

    Oana DUMITRASCU

    2014-11-01

    Full Text Available The main objective of the study is the determination of students’ satisfaction regarding curricular activities. The study has been accomplished using the qualitative and quantitative research, using the bibliographic study, various secondary sources and different primary sources. The study is developed with a marketing research and accomplished using the survey method. 699 students from four universities have been questioned. Due to a comparative study the University of Applied Sciences Worms, University of Applied Sciences Wiesbaden Rüsselsheim, University of Applied Sciences Frankfurt am Main and Nürtingen-Geislingen University have been analysed and their similarities and differences have been identified. The collected data, based on the established sample, is evaluated through univariate and bivariate analysis. In accordance with the evaluated sample, specific gaps from each region are identified regarding the curricular offer of the analysed universities. As a result to the conducted study, recommendations for the University of Applied Sciences Worms regarding the student’s satisfaction concerning the curricular offer are presented.

  16. A Spectroscopic Study of Young Stellar Objects in the Serpens Cloud Core and NGC 1333

    Science.gov (United States)

    Winston, E.; Megeath, S. T.; Wolk, S. J.; Hernandez, J.; Gutermuth, R.; Muzerolle, J.; Hora, J. L.; Covey, K.; Allen, L. E.; Spitzbart, B.; Peterson, D.; Myers, P.; Fazio, G. G.

    2009-06-01

    We present spectral observations of 130 young stellar objects (YSOs) in the Serpens Cloud Core and NGC 1333 embedded clusters. The observations consist of near-IR spectra in the H and K bands from SpeX on the IRTF and far-red spectra (6000-9000 Å) from Hectospec on the Multi-Mirror Telescope. These YSOs were identified in previous Spitzer and Chandra observations, and the evolutionary classes of the YSOs were determined from the Spitzer mid-IR photometry. With these spectra we search for corroborating evidence for the pre-main-sequence nature of the objects, study the properties of the detected emission lines as a function of evolutionary class, and obtain spectral types for the observed YSOs. The temperatures implied by the spectral types are combined with luminosities determined from the near-IR photometry to construct Hertzsprung-Russell (H-R) diagrams for the clusters. By comparing the positions of the YSOs in the H-R diagrams with the pre-main-sequence tracks of Baraffe (1998), we determine the ages of the embedded sources and study the relative ages of the YSOs with and without optically thick circumstellar disks. The apparent isochronal ages of the YSOs in both clusters range from less than 1 Myr to 10 Myr, with most objects below 3 Myr. The observed distributions of ages for the Class II and Class III objects are statistically indistinguishable. We examine the spatial distribution and extinction of the YSOs as a function of their isochronal ages. We find the sources dispersed and are not deeply embedded. Nonetheless, the sources with isochronal ages >3 Myr show all the characteristics of YSOs in their spectra, their IR spectral energy distributions, and their X-ray emission; we find no evidence that they are contaminating background giants or foreground dwarfs. However, we find no corresponding decrease in the fraction of sources with infrared excess with isochronal age; this suggests that the older isochronal ages may not measure the true age of the >3

  17. Syntheses, spectroscopic properties and molecular structure of silver phytate complexes - IR, UV-VIS studies and DFT calculations

    Science.gov (United States)

    Zając, A.; Dymińska, L.; Lorenc, J.; Ptak, M.; Hanuza, J.

    2018-03-01

    Silver phytate IP6, IP6Ag, IP6Ag2 and IP6Ag3 complexes in the solid state have been synthesized changing the phosphate to metal mole ratio. The obtained products have been characterized by means of chemical and spectroscopic studies. Attenuated total reflection Fourier transform infrared technique and Raman microscope were used in the measurements. These results were discussed in terms of DFT (Density Functional Theory) quantum chemical calculations using the B3LYP/6-31G(d,p) approach. The molecular structures of these compounds have been proposed on the basis of group theory and geometry optimization taking into account the shape and the number of the observed bands corresponding to the stretching and bending vibrations of the phosphate group and metal-oxygen polyhedron. The role of inter- and intra-hydrogen bonds in stabilization of the structure has been discussed. It was found that three types of hydrogen bonds appear in the studied compounds: terminal, and those engaged in the inter- and intra-molecular interactions. The Fermi resonance as a result of the strong intra-molecular Osbnd H⋯O hydrogen bonds was discovered. Electron absorption spectra have been measured to characterize the electron properties of the studied complexes and their local symmetry.

  18. Binding of Bisphenol-F, a bisphenol analogue, to calf thymus DNA by multi-spectroscopic and molecular docking studies.

    Science.gov (United States)

    Usman, Afia; Ahmad, Masood

    2017-08-01

    BPF (Bisphenol-F), a member of the bisphenol family, having a wide range of industrial applications is gradually replacing Bisphenol-A. It is a recognized endocrine disrupting chemical (EDC). EDCs have been implicated in increased incidences of breast, prostate and testis cancers besides diabetes, obesity and decreased fertility. Due to the adverse effects of EDCs on human health, attempts have been directed towards their mechanism of toxicity especially at the molecular level. Hence, to understand the mechanism at the DNA level, interaction of BPF with calf thymus DNA was studied employing multi-spectroscopic, voltammetric and molecular docking techniques. Fluorescence spectra, cyclic voltammetry (CV), circular dichroism (CD) and molecular docking studies of BPF with DNA were suggestive of minor groove binding of BPF. UV-visible absorption and fluorescence spectra suggested static quenching due to complex formation between BPF and ctDNA. Hoechst 33258 (HO) and ethidium bromide (EB) displacement studies further confirmed such mode of BPF interaction. Thermodynamic and molecular docking parameters revealed the mechanism of binding of BPF with ctDNA to be favorable and spontaneous due to negative ΔG and occurring through hydrogen bonds and van der waals interactions. BPF induced DNA cleavage under in vitro conditions by plasmid nicking assay suggested it to be genotoxic. Copyright © 2017 Elsevier Ltd. All rights reserved.

  19. Multi-spectroscopic and molecular docking studies on the interaction of darunavir, a HIV protease inhibitor with calf thymus DNA.

    Science.gov (United States)

    Shi, Jie-Hua; Zhou, Kai-Li; Lou, Yan-Yue; Pan, Dong-Qi

    2018-03-15

    Molecular interaction of darunavir (DRV), a HIV protease inhibitor with calf thymus deoxyribonucleic acid (ct-DNA) was studied in physiological buffer (pH7.4) by multi-spectroscopic approaches hand in hand with viscosity measurements and molecular docking technique. The UV absorption and fluorescence results together revealed the formation of a DRV-ct-DNA complex having binding affinities of the order of 10 3 M -1 , which was more in keeping with the groove binding. The results that DRV bound to ct-DNA via groove binding mode was further evidenced by KI quenching studies, viscosity measurements, competitive binding investigations with EB and Rhodamine B and CD spectral analysis. The effect of ionic strength indicated the negligible involvement of electrostatic interaction between DRV and ct-DNA. The thermodynamic parameters regarding the binding interaction of DRV with ct-DNA in terms of enthalpy change (ΔH 0 ) and entropy change (ΔS 0 ) were -63.19kJ mol -1 and -141.92J mol -1 K -1 , indicating that hydrogen bonds and van der Waals forces played a predominant role in the binding process. Furthermore, molecular simulation studies suggested that DRV molecule was prone to bind in the A-T rich region of the minor groove of DNA. Copyright © 2017 Elsevier B.V. All rights reserved.

  20. Molecular structure, spectroscopic studies, and coppersbnd oxygen bond strength of α-methyl and α-ethyl derivatives of copper (II) acetylacetonate; Experimental and theoretical approach

    Science.gov (United States)

    Seyedkatouli, Seyedabdollah; Vakili, Mohammad; Tayyari, Sayyed Faramarz; Afzali, Raheleh

    2018-05-01

    This paper presents a combined experimental and theoretical study on the Cusbnd O bond strength of copper (II) α-methylacetylacetonate, Cu(3-Meacac)2, and copper (II) α-ethylacetylacetonate, Cu(3-Etacac)2, complexes in comparison to that in copper (II) acetylacetonate, Cu(acac)2. For this purpose, the molecular structure, UV spectra, and complete vibrational assignment of target molecules were investigated by DFT, Natural Bond Orbital (NBO) theory, and Atoms-in-Molecules (AIM) analysis at the B3LYP/6-311G* level of theory. The mentioned results are compared with those in Cu(acac)2. Fourier transform-Raman, IR, and UV spectra of these complexes have been also recorded. A complete assignment of the observed band frequencies has been done. All theoretical and experimental spectroscopic results are consisting with a stronger metal-oxygen bond in Cu(3-Meacac)2 and Cu(3-Etacac)2 complexes compared with Cu(acac)2. In addition, these results confirm that there is no significant difference between the Cusbnd O bond strength of the Cu(3-Meacac)2 and Cu(3-Etacac)2 complexes.