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Sample records for absorption spectroscopic study

  1. 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.

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

    Indian Academy of Sciences (India)

    Unknown

    20, 0⋅40, 0⋅60, 0⋅80 and 1⋅00; y = 0⋅00, 0⋅05 and 0⋅10) ferrites were prepared by standard ceramic method and characterized by X-ray diffraction, scanning electron microscopy and infrared absorption spectroscopy. Far infrared absorption.

  3. 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.

  4. 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.

  5. X-ray absorption near-edge spectroscopic study of nickel catalysts

    International Nuclear Information System (INIS)

    Soldatov, Alexander V.; Smolentsev, Grigory; Kravtsova, Antonina; Yalovega, Galina; Feiters, Martin C.; Metselaar, Gerald A.; Joly, Yves

    2006-01-01

    Ni-isocyanide and Ni-acac complexes have been studied by X-ray absorption spectroscopy. Theoretical analysis has been done using self-consistent full multiple scattering (MS) approach within both muffin-tin (MT) model of the potential and non-MT finite deference method. For the isocyanide complex, it was shown that MS theoretical spectra reproduce all structural details of the X-ray absorption near-edge structure (XANES), but also that it is important to consider the non-MT effects in the potential for a correct simulation of the shape of the pre-edge structures. The contribution of a non-constant potential in the interstitial regions is extremely important for the interpretation of the XANES of Ni(acac) 2

  6. X-ray absorption spectroscopic studies of mononuclear non-heme iron enzymes

    Energy Technology Data Exchange (ETDEWEB)

    Westre, Tami E. [Stanford Univ., CA (United States)

    1996-01-01

    Fe-K-edge X-ray absorption spectroscopy (XAS) has been used to investigate the electronic and geometric structure of the iron active site in non-heme iron enzymes. A new theoretical extended X-ray absorption fine structure (EXAFS) analysis approach, called GNXAS, has been tested on data for iron model complexes to evaluate the utility and reliability of this new technique, especially with respect to the effects of multiple-scattering. In addition, a detailed analysis of the 1s→3d pre-edge feature has been developed as a tool for investigating the oxidation state, spin state, and geometry of iron sites. Edge and EXAFS analyses have then been applied to the study of non-heme iron enzyme active sites.

  7. 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.)

  8. 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)

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

    Indian Academy of Sciences (India)

    Compositions of polycrystalline ZnMg1-Fe2–NdO4 ( = 0.00, 0.20, 0.40, 0.60, 0.80 and 1.00; = 0.00, 0.05 and 0.10) ferrites were prepared by standard ceramic method and characterized by X-ray diffraction, scanning electron microscopy and infrared absorption spectroscopy. Far infrared absorption spectra show ...

  10. Structural analysis of radiation damage in zircon and thorite: An X-ray absorption spectroscopic study

    International Nuclear Information System (INIS)

    Farges, F.; Calas, G.

    1991-01-01

    Metamictization effects have been investigated in zircon, thorite, uranothorite, and thorogummite using X-ray absorption spectroscopy at Zr-K, Th-L III edges. Extended X-ray absorption fine structure (EXAFS) spectra of metamict samples are characterized by a major contribution due to the O nearest neighbors with some contributions from next-nearest neighbors (Si and Zr in zircon, Si in thorite). In zircon, Zr-O distances decrease by ∼0.1 angstrom while the coordination number of Zr decreases from 8 to 7. In contrast, the eightfold coordination of Th in crystalline thorite is preserved in metamict thorite, Si second neighbors around Zr or Th are generally observed in metamict samples with distances close to those measured in crystalline phases. No other contribution to EXAFS is observed in thorite, but Zr-Zr distances are observed in zircon. They decrease by ca. 0.3 Angstrom as a function of zircon metamictization. Metamictization processes are characterized by a loss of medium range order. There is no evidence for decomposition into crystalline oxides. The structural interpretation of EXAFS data must take into account the creation of O vacancies arising from a displacement or tilting of the SiO 4 tetrahedra during metamictization of zircon-like structures. If the cation can take a lower coordination number (as in the case of Zr), a coordination change allows the local structure to be partly maintained during metamictization. If not, as for Th, the local structure is rapidly destroyed

  11. X-ray absorption spectroscopic studies on novel microporous copper containing catalytic systems

    International Nuclear Information System (INIS)

    Bhargava, Suresh K.; Akolekar, Deepak B.; Foran, Garry

    2006-01-01

    Novel copper metal modified microporous aluminosilicate and aluminophosphate catalysts with the high phase purity were synthesized and characterized. CuK-edge XAS measurements were carried out over a series of copper containing SAPO-34 and ZSM-5 catalysts. EXAFS technique was used to obtain specific climacteric information related to the copper atomic distances, coordination and near neighbour environments. EXAFS studies indicated the presence of different of Cu species on ZSM-5/SAPO34 catalysts

  12. Infrared Absorption Spectroscopic Study on Reaction between Self-Assembled Monolayers and Atmospheric-Pressure Plasma

    Directory of Open Access Journals (Sweden)

    Masanori Shinohara

    2015-01-01

    Full Text Available Plasma is becoming increasingly adopted in bioapplications such as plasma medicine and agriculture. This study investigates the interaction between plasma and molecules in living tissues, focusing on plasma-protein interactions. To this end, the reaction of air-pressure air plasma with NH2-terminated self-assembled monolayer is investigated by infrared spectroscopy in multiple internal reflection geometry. The atmospheric-pressure plasma decomposed the NH2 components, the characteristic units of proteins. The decomposition is attributed to water clusters generated in the plasma, indicating that protein decomposition by plasma requires humid air.

  13. Reactivity of Chromium(III) Nutritional Supplements in Biological Media: An X-Ray Absorption Spectroscopic Study

    Energy Technology Data Exchange (ETDEWEB)

    Nguyen, A.; Mulyani, I.; Levina, A.; Lay, P.A.

    2009-05-22

    Chromium(III) nutritional supplements are widely used due to their purported ability to enhance glucose metabolism, despite growing evidence on low activity and the potential genotoxicity of these compounds. Reactivities of Cr(III) complexes used in nutritional formulations, including [Cr3O(OCOEt)6(OH2)3]+ (A), [Cr(pic)3] (pic) = 2-pyridinecarboxylato(-) (B), and trans-[CrCl2(OH2)4]+ (CrCl3 {center_dot} 6H2O; C), in a range of natural and simulated biological media (artificial digestion systems, blood and its components, cell culture media, and intact L6 rat skeletal muscle cells) were studied by X-ray absorption near-edge structure (XANES) spectroscopy. The XANES spectroscopic data were processed by multiple linear-regression analyses with the use of a library of model Cr(III) compounds, and the results were corroborated by the results of X-ray absorption fine structure spectroscopy and electrospray mass spectrometry. Complexes A and B underwent extensive ligand-exchange reactions under conditions of combined gastric and intestinal digestion (in the presence of a semisynthetic meal, 3 h at 310 K), as well as in blood serum and in a cell culture medium (1-24 h at 310 K), with the formation of Cr(III) complexes with hydroxo and amino acid/protein ligands. Reactions of compounds A-C with cultured muscle cells led to similar ligand-exchange products, with at least part of Cr(III) bound to the surface of the cells. The reactions of B with serum greatly enhanced its propensity to be converted to Cr(VI) by biological oxidants (H2O2 or glucose oxidase system), which is proposed to be a major cause of both the insulin-enhancing activity and toxicity of Cr(III) compounds (Mulyani, I.; Levina, A.; Lay, P. A. Angew. Chem. Int. Ed. 2004, 43, 4504-4507). This finding enhances the current concern over the safety of consumption of large doses of Cr(III) supplements, particularly [Cr(pic)3].

  14. Absorption studies

    International Nuclear Information System (INIS)

    Ganatra, R.D.

    1992-01-01

    Absorption studies were once quite popular but hardly anyone does them these days. It is easier to estimate the blood level of the nutrient directly by radioimmunoassay (RIA). However, the information obtained by estimating the blood levels of the nutrients is not the same that can be obtained from the absorption studies. Absorption studies are primarily done to find out whether some of the essential nutrients are absorbed from the gut or not and if they are absorbed, to determine how much is being absorbed. In the advanced countries, these tests were mostly done to detect pernicious anaemia where vitamin B 12 is not absorbed because of the lack of the intrinsic factor in the stomach. In the tropical countries, ''malabsorption syndrome'' is quire common. In this condition, several nutrients like fat, folic acid and vitamin B 12 are not absorbed. It is possible to study absorption of these nutrients by radioisotopic absorption studies

  15. X-ray absorption spectroscopic studies of the active sites of nickel- and copper-containing metalloproteins

    International Nuclear Information System (INIS)

    Tan, G.O.

    1993-06-01

    X-ray absorption spectroscopy (XAS) is a useful tool for obtaining structural and chemical information about the active sites of metalloproteins and metalloenzymes. Information may be obtained from both the edge region and the extended X-ray absorption fine structure (EXAFS) or post-edge region of the K-edge X-ray absorption spectrum of a metal center in a compound. The edge contains information about the valence electronic structure of the atom that absorbs the X-rays. It is possible in some systems to infer the redox state of the metal atom in question, as well as the geometry and nature of ligands connected to it, from the features in the edge in a straightforward manner. The EXAFS modulations, being produced by the backscattering of the ejected photoelectron from the atoms surrounding the metal atom, provide, when analyzed, information about the number and type of neighbouring atoms, and the distances at which they occur. In this thesis, analysis of both the edge and EXAFS regions has been used to gain information about the active sites of various metalloproteins. The metalloproteins studied were plastocyanin (Pc), laccase and nickel carbon monoxide dehydrogenase (Ni CODH). Studies of Cu(I)-imidazole compounds, related to the protein hemocyanin, are also reported here

  16. Spectrum of excess partial molar absorptivity. Part II: a near infrared spectroscopic study of aqueous Na-halides.

    Science.gov (United States)

    Sebe, Fumie; Nishikawa, Keiko; Koga, Yoshikata

    2012-04-07

    Our earlier thermodynamic studies suggested that F(-) and Cl(-) form hydration shells with the hydration number 14 ± 2 and 2.3 ± 0.6, respectively, and leave the bulk H(2)O away from hydration shells unperturbed. Br(-) and I(-), on the other hand, form hydrogen bonds directly with the momentarily existing hydrogen bond network of H(2)O, and retard the degree of entropy-volume cross fluctuation inherent in liquid H(2)O. The effect of the latter is stronger for I(-) than Br(-). Here we seek additional information about this qualitative difference between Cl(-) and (Br(-) and I(-)) pair by near infrared (NIR) spectroscopy. We analyze the ν(2) + ν(3) band of H(2)O in the range 4600-5500 cm(-1) of aqueous solutions of NaCl, NaBr and NaI, by a new approach. From observed absorbance, we calculate excess molar absorptivity, ε(E), excess over the additive contributions of solute and solvent. ε(E) thus contains information about the effect of inter-molecular interactions in the ν(2) + ν(3) spectrum. The spectrum of ε(E) shows three bands; two negative ones at 5263 and 4873 cm(-1), and the positive band at 5123 cm(-1). We then define and calculate the excess partial molar absorptivity of each salt, ε(E)(salt). From the behaviour of ε(E)(salt) we suggest that the negative band at 5263 cm(-1) represents free H(2)O without much hydrogen bonding under the influence of local electric field of ions. Furthermore, from a sudden change in the x(salt) (mole fraction of salt) dependence of ε(E)(salt), we suggest that there is an ion-pairing in x(salt) > 0.032, 0.036, and 0.04 for NaCl, NaBr and NaI respectively. The positive band of ε(E) at 5123 cm(-1) is attributed to a modestly organized hydrogen bond network of H(2)O (or liquid-likeness), and the x(salt) dependence of ε indicated a qualitative difference in the effect of Cl(-) from those of Br(-) and I(-). Namely, the values of ε(E)(salt) stay constant for Cl(-) but those for Br(-) and I(-) decrease smoothly on

  17. Absorption spectroscopic studies of carbon dioxide conversion in a low pressure glow discharge using tunable infrared diode lasers

    International Nuclear Information System (INIS)

    Hempel, F; Roepcke, J; Miethke, F; Wagner, H-E

    2002-01-01

    The time and spatial dependence of the chemical conversion of CO 2 to CO were studied in a closed glow discharge reactor (p = 50 Pa, I = 2-30 mA) consisting of a small plasma zone and an extended stationary afterglow. Tunable infrared diode laser absorption spectroscopy has been applied to determine the absolute ground state concentrations of CO and CO 2 . After a certain discharge time an equilibrium of the concentrations of both species could be observed. The spatial dependence of the equilibrium CO concentration in the afterglow was found to be varying less than 10%. The feed gas was converted to CO more predominantly between 43% and 60% with increasing discharge current, forming so-called quasi-equilibrium states of the stable reaction products. The formation time of the stable gas composition also decreased with the current. For currents higher than 10 mA the conversion rate of CO 2 to CO was estimated to be 1.2x10 13 molecules J -1 . Based on the experimental results, a plasma chemical modelling has been established

  18. Raman and X-ray absorption spectroscopic studies of hydrothermally altered alkali-borosilicate nuclear waste glass

    Energy Technology Data Exchange (ETDEWEB)

    McKeown, David A., E-mail: davidm@vsl.cua.ed [Vitreous State Laboratory, Catholic University of America, 620 Michigan Ave., N.E., Washington, DC 20064 (United States); Buechele, Andrew C.; Viragh, Carol; Pegg, Ian L. [Vitreous State Laboratory, Catholic University of America, 620 Michigan Ave., N.E., Washington, DC 20064 (United States)

    2010-04-01

    Raman spectroscopy and X-ray absorption spectroscopy (XAS) are used to characterize structural changes that took place in hydrothermally altered (Na,K)-alumina-borosilicate glasses with different Na/K ratios, formulated as part of a durability study to investigate the behavior of glasses for nuclear waste storage. The hydrothermal experiments, or vapor hydration tests (VHT), were performed on each glass for 3 and 20 days at 200 deg. C to accelerate and approximate long-term alteration processes that may occur in a nuclear waste repository. Results found for both glasses and their VHT altered counterparts show little, if any, structural influence from the different starting Na/K ratios. X-ray diffraction, differential scanning calorimetry, scanning electron microscopy, and Raman spectroscopy indicate that the altered samples are mostly amorphous with small amounts of analcime-like and leucite-like crystals within 200 mum of the sample surface and contain up to 9.7 wt.% water or OH. The Raman data are nearly identical for the amorphous portions of all altered VHT samples investigated, and indicate that two glass structural changes took place during alteration: one, partial depolymerization of the alumina-borosilicate network, and two, introduction of water or OH. Al and Si XAS data indicate tetrahedral AlO{sub 4} and SiO{sub 4} environments in the original glasses as well as in the altered samples. Small energy shifts of the Si K-edge also show that the altered VHT samples have less polymerized networks than the original glass. Na XAS data indicate expanded Na environments in the VHT samples with longer Na-O distances and more nearest-neighbor oxygen atoms, compared with the original glasses, which may be due to hydrous species introduced into the expanding Na-sites.

  19. X-ray absorption spectroscopic study of trivalent and tetravalent actinides in solution at varying pH values

    Energy Technology Data Exchange (ETDEWEB)

    Brendebach, B.; Banik, N.L.; Marquardt, C.M.; Rothe, J.; Denecke, M.A.; Geckeis, H. [Forschungszentrum Karlsruhe (Germany). Inst. fuer Nukleare Entsorgung

    2009-07-01

    We perform X-ray absorption spectroscopy (XAS) investigations to monitor the stabilization of redox sensitive trivalent and tetravalent actinide ions in solution at acidic conditions in a pH range from 0 to 3 after treatment with holding reductants, hydroxylamine hydrochloride (NH{sub 2}OHHCl) and Rongalite (sodium hydroxymethanesulfinate, CH{sub 3}NaO{sub 3}S). X-ray absorption near edge structure (XANES) measurements clearly demonstrate the stability of the actinide species for several hours under the given experimental conditions. Hence, structural parameters can be accurately derived by extended X-ray absorption fine structure (EXAFS) investigations. The coordination structure of oxygen atoms belonging to water ligands surrounding the actinide ions does not change with increasing pH value (approximately 11 O atoms at 2.42 A in the case of U(IV) at pH 1, 9 0 atoms at 2.52 A for Np(III) at pH 1.5, and 10 O atoms at 2.49 A for Pu(III) up to pH 3), indicating that hydrolysis reactions are suppressed under the given chemical conditions. (orig.)

  20. Ultraviolet-Absorption Spectroscopic Biofilm Monitor

    Science.gov (United States)

    Micheels, Ronald H.

    2004-01-01

    An ultraviolet-absorption spectrometer system has been developed as a prototype instrument to be used in continuous, real-time monitoring to detect the growth of biofilms. Such monitoring is desirable because biofilms are often harmful. For example, biofilms in potable-water and hydroponic systems act as both sources of pathogenic bacteria that resist biocides and as a mechanism for deterioration (including corrosion) of pipes. Biofilms formed from several types of hazardous bacteria can thrive in both plant-growth solutions and low-nutrient media like distilled water. Biofilms can also form in condensate tanks in air-conditioning systems and in industrial heat exchangers. At present, bacteria in potable-water and plant-growth systems aboard the space shuttle (and previously on the Mir space station) are monitored by culture-plate counting, which entails an incubation period of 24 to 48 hours for each sample. At present, there are no commercially available instruments for continuous monitoring of biofilms in terrestrial or spaceborne settings.

  1. Spectroscopic and DFT study of solvent effects on the electronic absorption spectra of sulfamethoxazole in neat and binary solvent mixtures

    Science.gov (United States)

    Almandoz, M. C.; Sancho, M. I.; Blanco, S. E.

    2014-01-01

    The solvatochromic behavior of sulfamethoxazole (SMX) was investigated using UV-vis spectroscopy and DFT methods in neat and binary solvent mixtures. The spectral shifts of this solute were correlated with the Kamlet and Taft parameters (α, β and π*). Multiple lineal regression analysis indicates that both specific hydrogen-bond interaction and non specific dipolar interaction play an important role in the position of the absorption maxima in neat solvents. The simulated absorption spectra using TD-DFT methods were in good agreement with the experimental ones. Binary mixtures consist of cyclohexane (Cy)-ethanol (EtOH), acetonitrile (ACN)-dimethylsulfoxide (DMSO), ACN-dimethylformamide (DMF), and aqueous mixtures containing as co-solvents DMSO, ACN, EtOH and MeOH. Index of preferential solvation was calculated as a function of solvent composition and non-ideal characteristics are observed in all binary mixtures. In ACN-DMSO and ACN-DMF mixtures, the results show that the solvents with higher polarity and hydrogen bond donor ability interact preferentially with the solute. In binary mixtures containing water, the SMX molecules are solvated by the organic co-solvent (DMSO or EtOH) over the whole composition range. Synergistic effect is observed in the case of ACN-H2O and MeOH-H2O, indicating that at certain concentrations solvents interact to form association complexes, which should be more polar than the individual solvents of the mixture.

  2. Combined Spectroscopic and Calorimetric Studies to Reveal Absorption Mechanisms and Conformational Changes of Protein on Nanoporous Biomaterials

    Directory of Open Access Journals (Sweden)

    Saharnaz Ahmadi

    2015-07-01

    Full Text Available In this study the effect of surface modification of mesoporous silica nanoparticles (MSNs on its adsorption capacities and protein stability after immobilization of beta-lactoglobulin B (BLG-B was investigated. For this purpose, non-functionalized (KIT-6 and aminopropyl-functionalized cubic Ia3d mesoporous silica ([n-PrNH2-KIT-6] nanoparticles were used as nanoporous supports. Aminopropyl-functionalized mesoporous nanoparticles exhibited more potential candidates for BLG-B adsorption and minimum BLG leaching than non-functionalized nanoparticles. It was observed that the amount of adsorbed BLG is dependent on the initial BLG concentration for both KIT-6 and [n-PrNH2-KIT-6] mesoporous nanoparticles. Also larger amounts of BLG-B on KIT-6 was immobilized upon raising the temperature of the medium from 4 to 55 °C while such increase was undetectable in the case of immobilization of BLG-B on the [n-PrNH2-KIT-6]. At temperatures above 55 °C the amounts of adsorbed BLG on both studied nanomaterials decreased significantly. By Differential scanning calorimetry or DSC analysis the heterogeneity of the protein solution and increase in Tm may indicate that immobilization of BLG-B onto the modified KIT-6 results in higher thermal stability compared to unmodified one. The obtained results provide several crucial factors in determining the mechanism(s of protein adsorption and stability on the nanostructured solid supports and the development of engineered nano-biomaterials for controlled drug-delivery systems and biomimetic interfaces for the immobilization of living cells.

  3. Absorption and emission spectroscopic characterisation of 8-amino-riboflavin

    Energy Technology Data Exchange (ETDEWEB)

    Tyagi, A.; Zirak, P. [Institut II - Experimentelle und Angewandte Physik, Universitaet Regensburg, Universitaetsstrasse 31, D-93053 Regensburg (Germany); Penzkofer, A., E-mail: alfons.penzkofer@physik.uni-regensburg.de [Institut II - Experimentelle und Angewandte Physik, Universitaet Regensburg, Universitaetsstrasse 31, D-93053 Regensburg (Germany); Mathes, T.; Hegemann, P. [Institut fuer Biologie/Experimentelle Biophysik, Humboldt Universitaet zu Berlin, Invalidenstrasse 42, D-10115 Berlin (Germany); Mack, M. [Institut fuer Technische Mikrobiologie, Hochschule Mannheim, Paul-Wittsack-Str. 10, D-68163 Mannheim (Germany); Ghisla, S. [Universitaet Konstanz, Fakultaet fuer Biologie, P.O. Box 5560-M644, D-78457 Konstanz (Germany)

    2009-10-16

    The flavin dye 8-amino-8-demethyl-D-riboflavin (AF) in the solvents water, DMSO, methanol, and chloroform/DMSO was studied by absorption and fluorescence spectroscopy. The first absorption band is red-shifted compared to riboflavin, and blue-shifted compared to roseoflavin (8-dimethylamino-8-demethyl-D-riboflavin). The fluorescence quantum yield of AF in the studied solvents varies between 20% and 50%. The fluorescence lifetimes were found to be in the 2-5 ns range. AF is well soluble in DMSO, weakly soluble in water and methanol, and practically insoluble in chloroform. The limited solubility causes AF aggregation, which was seen in differences between measured absorption spectra and fluorescence excitation spectra. Light scattering in the dye absorption region is discussed and approximate absorption cross-section spectra are determined from the combined measurement of transmission and fluorescence excitation spectra. The photo-stability of AF was studied by prolonged light exposure. The photo-degradation routes of AF are discussed.

  4. Absorption and emission spectroscopic characterisation of 8-amino-riboflavin

    Science.gov (United States)

    Tyagi, A.; Zirak, P.; Penzkofer, A.; Mathes, T.; Hegemann, P.; Mack, M.; Ghisla, S.

    2009-10-01

    The flavin dye 8-amino-8-demethyl- D-riboflavin (AF) in the solvents water, DMSO, methanol, and chloroform/DMSO was studied by absorption and fluorescence spectroscopy. The first absorption band is red-shifted compared to riboflavin, and blue-shifted compared to roseoflavin (8-dimethylamino-8-demethyl-D-riboflavin). The fluorescence quantum yield of AF in the studied solvents varies between 20% and 50%. The fluorescence lifetimes were found to be in the 2-5 ns range. AF is well soluble in DMSO, weakly soluble in water and methanol, and practically insoluble in chloroform. The limited solubility causes AF aggregation, which was seen in differences between measured absorption spectra and fluorescence excitation spectra. Light scattering in the dye absorption region is discussed and approximate absorption cross-section spectra are determined from the combined measurement of transmission and fluorescence excitation spectra. The photo-stability of AF was studied by prolonged light exposure. The photo-degradation routes of AF are discussed.

  5. Absorption and emission spectroscopic characterisation of 8-amino-riboflavin

    International Nuclear Information System (INIS)

    Tyagi, A.; Zirak, P.; Penzkofer, A.; Mathes, T.; Hegemann, P.; Mack, M.; Ghisla, S.

    2009-01-01

    The flavin dye 8-amino-8-demethyl-D-riboflavin (AF) in the solvents water, DMSO, methanol, and chloroform/DMSO was studied by absorption and fluorescence spectroscopy. The first absorption band is red-shifted compared to riboflavin, and blue-shifted compared to roseoflavin (8-dimethylamino-8-demethyl-D-riboflavin). The fluorescence quantum yield of AF in the studied solvents varies between 20% and 50%. The fluorescence lifetimes were found to be in the 2-5 ns range. AF is well soluble in DMSO, weakly soluble in water and methanol, and practically insoluble in chloroform. The limited solubility causes AF aggregation, which was seen in differences between measured absorption spectra and fluorescence excitation spectra. Light scattering in the dye absorption region is discussed and approximate absorption cross-section spectra are determined from the combined measurement of transmission and fluorescence excitation spectra. The photo-stability of AF was studied by prolonged light exposure. The photo-degradation routes of AF are discussed.

  6. Mn L2,3-edge X-ray absorption spectroscopic studies on charge-discharge mechanism of Li2MnO3

    International Nuclear Information System (INIS)

    Kubobuchi, Kei; Mogi, Masato; Imai, Hideto; Ikeno, Hidekazu; Tanaka, Isao; Mizoguchi, Teruyasu

    2014-01-01

    The redox reaction of Mn in Li 2 MnO 3 was studied by X-ray absorption spectroscopy and ab initio multiplet calculation. Associated with the de-intercalation of Li-ion, small but clear spectral changes were observed in Mn-L 2,3 X-ray absorption near edge structure (XANES). The systematic ab initio multiplet calculations of Mn-L 2,3 XANES revealed that the spectral changes in the experiment could not simply be ascribed to the change of the valency from Mn 4+ to Mn 5+ but can be explained well by the changes of local atomic structures around Mn 4+ due to the Li de-intercalation. Our results suggest that the electronic state of oxygen should change during charging in Li 2 MnO 3

  7. Quasar Absorption Studies

    Science.gov (United States)

    Mushotzky, Richard (Technical Monitor); Elvis, Martin

    2004-01-01

    The aim of the proposal is to investigate the absorption properties of a sample of inter-mediate redshift quasars. The main goals of the project are: Measure the redshift and the column density of the X-ray absorbers; test the correlation between absorption and redshift suggested by ROSAT and ASCA data; constrain the absorber ionization status and metallicity; constrain the absorber dust content and composition through the comparison between the amount of X-ray absorption and optical dust extinction. Unanticipated low energy cut-offs where discovered in ROSAT spectra of quasars and confirmed by ASCA, BeppoSAX and Chandra. In most cases it was not possible to constrain adequately the redshift of the absorber from the X-ray data alone. Two possibilities remain open: a) absorption at the quasar redshift; and b) intervening absorption. The evidences in favour of intrinsic absorption are all indirect. Sensitive XMM observations can discriminate between these different scenarios. If the absorption is at the quasar redshift we can study whether the quasar environment evolves with the Cosmic time.

  8. 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

  9. X-ray absorption spectroscopic studies of the dinuclear iron center in methane monooxygenase and the sulfure and chlorine centers in photographic materials

    Energy Technology Data Exchange (ETDEWEB)

    DeWitt, J.G.

    1992-12-01

    The dinuclear iron center of the hydroxylase component of soluble methane monooxygenase (MMO) from Methylococcus capsulatus and Methylosinus trichosporiwn has been studied by X-ray absorption spectroscopy. Analysis of the Fe K-edge EXAFS revealed that the first shell coordination of the Fe(HI)Fe(IH) oxidized state of the hydroxylase from M. capsulatus consists of approximately 6 N and 0 atoms at an average distance of 2.04 [Angstrom]. The Fe-Fe distance was determined to be 3.4 [Angstrom]. No evidence for the presence of a short oxo bridge in the iron center of the oxidized hydroxylase was found, suggesting that the active site of MMO is significantly different from the active sites of the dinuclear iron proteins hemery and ribonucleotide reductase. In addition, the results of the first shell fits suggest that there are more oxygen than nitrogen donor ligands.

  10. X-ray absorption spectroscopic studies of the dinuclear iron center in methane monooxygenase and the sulfure and chlorine centers in photographic materials

    Energy Technology Data Exchange (ETDEWEB)

    DeWitt, Jane G. [Stanford Univ., CA (United States)

    1992-12-01

    The dinuclear iron center of the hydroxylase component of soluble methane monooxygenase (MMO) from Methylococcus capsulatus and Methylosinus trichosporiwn has been studied by X-ray absorption spectroscopy. Analysis of the Fe K-edge EXAFS revealed that the first shell coordination of the Fe(HI)Fe(IH) oxidized state of the hydroxylase from M. capsulatus consists of approximately 6 N and 0 atoms at an average distance of 2.04 Å. The Fe-Fe distance was determined to be 3.4 Å. No evidence for the presence of a short oxo bridge in the iron center of the oxidized hydroxylase was found, suggesting that the active site of MMO is significantly different from the active sites of the dinuclear iron proteins hemery and ribonucleotide reductase. In addition, the results of the first shell fits suggest that there are more oxygen than nitrogen donor ligands.

  11. Absorption and emission spectroscopic characterization of 10-phenyl-isoalloxazine derivatives

    International Nuclear Information System (INIS)

    Shirdel, J.; Penzkofer, A.; Prochazka, R.; Daub, J.; Hochmuth, E.; Deutzmann, R.

    2006-01-01

    The flavoquinone dyes 10-phenyl-isoalloxazine-3-acetic acid ethyl ester (1) and 10-(4-bromo-phenyl)-3-methyl-isoalloxazine (2) in dichloromethane, acetonitrile, and methanol are characterized by absorption and emission spectroscopy. Absorption cross-section spectra, stimulated emission cross-section spectra, fluorescence quantum distributions, quantum yields, lifetimes, and degrees of fluorescence polarization are determined. The blue-light photo-degradation of the dyes is studied. Mass spectroscopic measurements reveal the formation of phenyl-benzo-pteridine (isoalloxazine) derivatives, tetraaza-benzo-aceanthrylene derivatives, dihydro-quinooxaline derivatives, and pyrazino-carbazole derivatives. An enhancement of photo-degradation is observed by the formed photo-fragments

  12. An X-ray absorption spectroscopic study of the metal site preference in Al1−xGaxFeO3

    International Nuclear Information System (INIS)

    Walker, James D.S.; Grosvenor, Andrew P.

    2013-01-01

    Magnetoelectric materials have potential for being introduced into next generation technologies, especially memory devices. The AFeO 3 (Pna2 1 ; A=Al, Ga) system has received attention to better understand the origins of magnetoelectric coupling. The magnetoelectric properties this system exhibits depend on the amount of anti-site disorder present, which is affected by the composition and the method of synthesis. In this study, Al 1−x Ga x FeO 3 was synthesized by the ceramic method and studied by X-ray absorption spectroscopy. Al L 2,3 -, Ga K-, and Fe K-edge spectra were collected to examine how the average metal coordination number changes with composition. Examination of XANES spectra from Al 1−x Ga x FeO 3 indicate that with increasing Ga content, Al increasingly occupies octahedral sites while Ga displays a preference for occupying the tetrahedral site. The Fe K-edge spectra indicate that more Fe is present in the tetrahedral site in AlFeO 3 than in GaFeO 3 , implying more anti-site disorder is present in AlFeO 3 . - Graphical abstract: Al 1−x Ga x FeO 3 has been investigated by XANES. Through examination of Al L 2,3 -, Ga K-, and Fe K-edge XANES spectra, it was found that more anti-site disorder of the Fe atoms is present in AlFeO 3 compared to in GaFeO 3 . Highlights: ► Al 1−x Ga x FeO 3 was investigated by X-ray absorption spectroscopy. ► Ga prefers to occupy the tetrahedral site in Al 1−x Ga x FeO 3 . ► Fe prefers to occupy the octahedral sites in Al 1−x Ga x FeO 3 as x increases. ► More anti-site disorder is present in AlFeO 3 compared to in GaFeO 3.

  13. An X-ray absorption spectroscopic study of the metal site preference in Al1-xGaxFeO3

    Science.gov (United States)

    Walker, James D. S.; Grosvenor, Andrew P.

    2013-01-01

    Magnetoelectric materials have potential for being introduced into next generation technologies, especially memory devices. The AFeO3 (Pna21; A=Al, Ga) system has received attention to better understand the origins of magnetoelectric coupling. The magnetoelectric properties this system exhibits depend on the amount of anti-site disorder present, which is affected by the composition and the method of synthesis. In this study, Al1-xGaxFeO3 was synthesized by the ceramic method and studied by X-ray absorption spectroscopy. Al L2,3-, Ga K-, and Fe K-edge spectra were collected to examine how the average metal coordination number changes with composition. Examination of XANES spectra from Al1-xGaxFeO3 indicate that with increasing Ga content, Al increasingly occupies octahedral sites while Ga displays a preference for occupying the tetrahedral site. The Fe K-edge spectra indicate that more Fe is present in the tetrahedral site in AlFeO3 than in GaFeO3, implying more anti-site disorder is present in AlFeO3.

  14. Ge and As x-ray absorption fine structure spectroscopic study of homopolar bonding, chemical order, and topology in Ge-As-S chalcogenide glasses

    International Nuclear Information System (INIS)

    Sen, S.; Ponader, C.W.; Aitken, B.G.

    2001-01-01

    The coordination environments of Ge and As atoms in Ge x As y S 1-x-y glasses with x:y=1:2, 1:1, and 2.5:1 and with wide-ranging S contents have been studied with Ge and As K-edge x-ray absorption fine structure spectroscopy. The coordination numbers of Ge and As atoms are found to be 4 and 3, respectively, in all glasses. The first coordination shells of Ge and As atoms in the stoichiometric and S-excess glasses consist of S atoms only, implying the preservation of chemical order at least over the length scale of the first coordination shell. As-As homopolar bonds are found to appear at low and intermediate levels of S deficiency, whereas Ge-Ge bonds are formed only in strongly S-deficient glasses indicating clustering of metal atoms and violation of chemical order in S-deficient glasses. The composition-dependent variation in chemical order in chalcogenide glasses has been hypothesized to result in topological changes in the intermediate-range structural units. The role of such topological transitions in controlling the structure-property relationships in chalcogenide glasses is discussed

  15. 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

  16. 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)

  17. 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.

  18. 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

  19. 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

  20. 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

  1. Spectroscopic study on the intermolecular interaction of SO{sub 2} absorption in poly-ethylene glycol+H{sub 2}O systems

    Energy Technology Data Exchange (ETDEWEB)

    He, Zhiqiang; Liu, Jinrong; Zhang, Jianbin; Zhang, Na [Inner Mongolia University of Technology, Huhhot (China)

    2014-03-15

    Poly-Ethylene Glycol (PEG) 300+H{sub 2}O solutions (PEGWs) has been used as a promising medium for the absorption of SO{sub 2}. We investigated the UV, FTIR, {sup 1}H-NMR, and fluorescence spectra in the absorption processes of SO{sub 2} in PEGWs to present an important absorption mechanism. Based on the spectral results, the possibility of intermolecular hydrogen bond formation by hydroxyl oxygen atom in the PEG molecule with hydrogen atom in H{sub 2}O and S…O interaction formation by the oxygen atoms in PEG with the sulfur atom in SO{sub 2} are discussed. This shows that the spectral changes may be due to the formation of -CH{sub 2}CH{sub 2}O(H)…HOH… and -CH{sub 2}-CH{sub 2}-O(CH{sub 2}-CH{sub 2}-)…HOH… in PEGWs and the formation of -CH{sub 2}CH{sub 2}OH…OSO…, and intermolecular S…O interaction between PEG and SO{sub 2} as the formation of -CH{sub 2}CH{sub 2}OCH{sub 2}CH{sub 2}O(H)…(O)S(O)… and -CH{sub 2}-CH{sub 2}-O(CH{sub 2}-CH{sub 2}-) …(O)S(O)…. The existence of these bonds benefits the absorption and desorption processes of SO{sub 2} in PEGWs.

  2. 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.

  3. Iron absorption studies

    International Nuclear Information System (INIS)

    Ekenved, G.

    1976-01-01

    The main objective of the present work was to study iron absorption from different iron preparations in different types of subjects and under varying therapeutic conditions. The studies were performed with different radioiron isotope techniques and with a serum iron technique. The preparations used were solutions of ferrous sulphate and rapidly-disintegrating tablets containing ferrous sulphate, ferrous fumarate and ferrous carbonate and a slow-release ferrous sulphate tablet of an insoluble matrix type (Duroferon Durules). The serum iron method was evaluated and good correlation was found between the serum iron response and the total amount of iron absorbed after an oral dose of iron given in solution or in tablet form. New technique for studying the in-vivo release properties of tablets was presented. Iron tablets labelled with a radio-isotope were given to healthy subjects. The decline of the radioactivity in the tablets was followed by a profile scanning technique applied to different types of iron tablets. The release of iron from the two types of tablets was shown to be slower in vivo than in vitro. It was found that co-administration of antacids and iron tablets led to a marked reduction in the iron absorption and that these drugs should not be administered sumultaneously. A standardized meal markedly decreased the absorbability of iron from iron tablets. The influence of the meal was more marked with rapidly-disintegrating than with slow-release ferrous sulphate tablets. The absorption from rapidly-disintegrating and slow-release ferrous sulphate tablets was compared under practical clinical conditions during an extended treatment period. The studies were performed in healthy subjects, blood donors and patients with iron deficiency anaemia and it was found that the absorption of iron from the slow-release tablets was significantly better than from the rapidly-disintegrating tablets in all three groups of subjects. (author)

  4. [Study on lead absorption in pumpkin by atomic absorption spectrophotometry].

    Science.gov (United States)

    Li, Zhen-Xia; Sun, Yong-Dong; Chen, Bi-Hua; Li, Xin-Zheng

    2008-07-01

    A study was carried out on the characteristic of lead absorption in pumpkin via atomic absorption spectrophotometer. The results showed that lead absorption amount in pumpkin increased with time, but the absorption rate decreased with time; And the lead absorption amount reached the peak in pH 7. Lead and cadmium have similar characteristic of absorption in pumpkin.

  5. Raman Spectroscopic Studies of Methane Gas Hydrates

    DEFF Research Database (Denmark)

    Hansen, Susanne Brunsgaard; Berg, Rolf W.

    2009-01-01

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

  6. Uranium absorption study pile

    International Nuclear Information System (INIS)

    Raievski, V.; Sautiez, B.

    1959-01-01

    The report describes a pile designed to measure the absorption of fuel slugs. The pile is of graphite and comprises a central section composed of uranium rods in a regular lattice. RaBe sources and BF 3 counters are situated on either side of the center. A given uranium charge is compared with a specimen charge of about 560 kg, and the difference in absorption between the two noted. The sensitivity of the equipment will detect absorption variations of about a few ppm boron (10 -6 boron per gr. of uranium) or better. (author) [fr

  7. 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.

  8. Absorption and emission spectroscopic characterisation of combined wildtype LOV1-LOV2 domain of phot from Chlamydomonas reinhardtii.

    Science.gov (United States)

    Song, S-H; Dick, B; Zirak, P; Penzkofer, A; Schiereis, T; Hegemann, P

    2005-10-03

    An absorption and emission spectroscopic characterisation of the combined wild-type LOV1-LOV2 domain string (abbreviated LOV1/2) of phot from the green alga Chlamydomonas reinhardtii is carried out at pH 8. A LOV1/2-MBP fusion protein (MBP=maltose binding protein) and LOV1/2 with a His-tag at the C-terminus (LOV1/2-His) expressed in an Escherichia coli strain are investigated. Blue-light photo-excitation generates a non-fluorescent intermediate photoproduct (flavin-C(4a)-cysteinyl adduct with absorption peak at 390 nm). The photo-cycle dynamics is studied by dark-state absorption and fluorescence measurement, by following the temporal absorption and emission changes under blue and violet light exposure, and by measuring the temporal absorption and fluorescence recovery after light exposure. The fluorescence quantum yield, phi(F), of the dark adapted samples is phi(F)(LOV1/2-His) approximately 0.15 and phi(F)(LOV1/2-MBP) approximately 0.17. A bi-exponential absorption recovery after light exposure with a fast (in the several 10-s range) and a slow component (in the near 10-min range) are resolved. The quantum yield of photo-adduct formation, phi(Ad), is extracted from excitation intensity dependent absorption measurements. It decreases somewhat with rising excitation intensity. The behaviour of the combined wildtype LOV1-LOV2 double domains is compared with the behaviour of the separate LOV1 and LOV2 domains.

  9. 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 ...

  10. Mn L{sub 2,3}-edge X-ray absorption spectroscopic studies on charge-discharge mechanism of Li{sub 2}MnO{sub 3}

    Energy Technology Data Exchange (ETDEWEB)

    Kubobuchi, Kei, E-mail: kubobuchi@nissan-arc.co.jp [NISSAN ARC Ltd., 1 Natsushima, Yokosuka 237-0061 (Japan); Institute of Industrial Science, The University of Tokyo, 4-6-1 Komaba, Meguro, Tokyo 153-8505, Japan. (Japan); Mogi, Masato; Imai, Hideto [NISSAN ARC Ltd., 1 Natsushima, Yokosuka 237-0061 (Japan); Ikeno, Hidekazu [Osaka Prefecture University, 1-2 Gakuen-cho, Naka-ku, Sakai, Osaka 599-8570 (Japan); Tanaka, Isao [Department of Materials Science and Engineering, Kyoto University, Yoshida-Honmachi, Sakyo-ku, Kyoto 606-8501 (Japan); Mizoguchi, Teruyasu, E-mail: teru@iis.u-tokyo.ac.jp [Institute of Industrial Science, The University of Tokyo, 4-6-1 Komaba, Meguro, Tokyo 153-8505, Japan. (Japan)

    2014-02-03

    The redox reaction of Mn in Li{sub 2}MnO{sub 3} was studied by X-ray absorption spectroscopy and ab initio multiplet calculation. Associated with the de-intercalation of Li-ion, small but clear spectral changes were observed in Mn-L{sub 2,3} X-ray absorption near edge structure (XANES). The systematic ab initio multiplet calculations of Mn-L{sub 2,3} XANES revealed that the spectral changes in the experiment could not simply be ascribed to the change of the valency from Mn{sup 4+} to Mn{sup 5+} but can be explained well by the changes of local atomic structures around Mn{sup 4+} due to the Li de-intercalation. Our results suggest that the electronic state of oxygen should change during charging in Li{sub 2}MnO{sub 3}.

  11. 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

  12. 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

  13. 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

  14. Nuclear spectroscopic studies. Progress report

    Energy Technology Data Exchange (ETDEWEB)

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

    1993-02-08

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

  15. 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

  16. 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.

  17. X-ray absorption spectroscopic studies of the blue copper site: Metal and ligand K-edge studies to probe the origin of the EPR hyperfine splitting in plastocyanin

    International Nuclear Information System (INIS)

    Shadle, S.E.; Penner-Hahn, J.E.; Schugar, H.J.; Hedman, B.; Hodgson, K.O.; Solomon, E.I.

    1993-01-01

    X-ray absorption spectra for the oxidized blue copper protein plastocyanin and several Cu(II) model complexes have been measured at both the Cu K-edge and the ligand K-edges (Cl and S) in order to elucidate the source of the small parallel hyperfine splitting in the EPR spectra of blue copper centers. Assignment and analysis of a feature in the Cu K-edge X-ray absorption spectrum at ∼8,987 eV as the Cu 1s → 4p + ligand-to-metal charge-transfer shakedown transition has allowed for quantitation of 4p mixing into the ground-state wave function as reflected in the 1s →3d (+4p) intensity at ∼8,979 eV. The results show that distorted tetrahedral (D 2d )CuCl 4 2- is characterized by z mixing, while plastocyanin has only Cu 4p xy mixing. Thus, the small parallel hyperfine splitting in the EPR spectra of D 2d CuCl 4 2- and of oxidized plastocyanin cannot be explained by 12% 4p z mixing into the 3d x 2 -y 2 orbital as had been previously postulated. Data collected at the Cl K-edge for CuCl 4 2- show that the intensity of the ligand pre-edge feature at ∼2,820 eV reflects the degree of covalency between the metal half-occupied orbital and the ligands. The data show that D 2d CuCl 4 2- is not unusually covalent. The source of the small parallel splitting in the EPR of D 2d CuCl 4 2- is discussed. Experiments at the S K-edge (∼2,470 eV) show that plastocyanin is characterized by a highly covalent Cu-S(cysteine) bond relative to the cupric-thiolate model complex [Cu(tet b)(o-SC 6 H 4 CO 2 )]·H 2 O. The XAS results demonstrate that the small parallel hyperfine splitting in the EPR spectra of blue copper sites reflects the high degree of covalency of the copper-thiolate bond. 34 refs., 12 figs., 3 tabs

  18. 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

  19. 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.

  20. Absorption and emission spectroscopic characterization of BLUF protein Slr1694 from Synechocystis sp. PCC6803 with roseoflavin cofactor.

    Science.gov (United States)

    Zirak, P; Penzkofer, A; Mathes, T; Hegemann, P

    2009-11-09

    The wild-type BLUF protein Slr1694 from Synechocystis sp. PCC6803 (BLUF=blue-light sensor using FAD) has flavin adenosine dinucleotide (FAD) as natural cofactor. This light sensor causes positive phototaxis of the marine cyanobacterium. In this study the FAD cofactor of the wild-type Slr1694 was replaced by roseoflavin (RoF) and the roseoflavin derivatives RoFMN and RoFAD during heterologous expression in a riboflavin auxotrophic E. coli strain. An absorption and emission spectroscopic characterization of the cofactor-exchanged-Slr1694 (RoSlr) was carried out both under dark conditions and under illuminated conditions. The behaviour of RoF embedded in RoSlr in aqueous solution at pH 8 is compared with the behaviour of RoF in aqueous solution. The fluorescence of RoF and RoSlr is quenched by photo-induced twisted intra-molecular charge transfer at room temperature with stronger effect for RoF. The fluorescence quenching is diminished at liquid nitrogen temperature. Light exposure of RoSlr causes irreversible conversion of the protein embedded roseoflavins to 8-methylamino-flavins, 8-dimethylamino-lumichrome and 8-methylamino-lumichrome.

  1. Spectroscopic method for determination of the absorption coefficient in brain tissue

    Science.gov (United States)

    Johansson, Johannes D.

    2010-09-01

    I use Monte Carlo simulations and phantom measurements to characterize a probe with adjacent optical fibres for diffuse reflectance spectroscopy during stereotactic surgery in the brain. Simulations and measurements have been fitted to a modified Beer-Lambert model for light transport in order to be able to quantify chromophore content based on clinically measured spectra in brain tissue. It was found that it is important to take the impact of the light absorption into account when calculating the apparent optical path length, lp, for the photons in order to get good estimates of the absorption coefficient, μa. The optical path length was found to be well fitted to the equation lp=a+b ln(Is)+c ln(μa)+d ln(Is)ln(μa), where Is is the reflected light intensity for scattering alone (i.e., zero absorption). Although coefficients a-d calculated in this study are specific to the probe used here, the general form of the equation should be applicable to similar probes.

  2. 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.

  3. 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.

  4. 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

  5. Spectroscopic studies of the size effects in the absorption spectra of (NH2(C2H5)2)2CuCl4 nanocrystals incorporated into the PMMA photopolymer matrix

    International Nuclear Information System (INIS)

    Kapustianyk, V.; Partyka, M.; Rudyk, V.; Piasecki, M.; Brik, M.G.; Tkaczyk, S.; Ozga, K.; Plucinski, K.; Romanyshyn, S.; Kityk, I.V.

    2010-01-01

    The absorption spectra of (NH 2 (C 2 H 5 ) 2 ) 2 CuCl 4 (DEACC) single crystals and nanocrystals (NC) incorporated into the polymethyl methacrylate (PMMA) polymer matrices were investigated both experimentally and theoretically. It was established that the crystal field spectra of Cu 2+ ion detect clearly the quantum size effects. The observed spectra were analyzed using first principle crystal field quantum chemical calculations. It was shown that incorporation of NCs into the polymer matrix allows to identify the charge-transfer (CT) bands in the spectra of DEACC crystals.

  6. 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.

  7. 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

  8. 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.

  9. 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

  10. 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....

  11. Thermodynamic Modeling of Poorly Complexing Metals in Concentrated Electrolyte Solutions: An X-Ray Absorption and UV-Vis Spectroscopic Study of Ni(II) in the NiCl2-MgCl2-H2O System

    Science.gov (United States)

    Zhang, Ning; Brugger, Joël; Etschmann, Barbara; Ngothai, Yung; Zeng, Dewen

    2015-01-01

    Knowledge of the structure and speciation of aqueous Ni(II)-chloride complexes is important for understanding Ni behavior in hydrometallurgical extraction. The effect of concentration on the first-shell structure of Ni(II) in aqueous NiCl2 and NiCl2-MgCl2 solutions was investigated by Ni K edge X-ray absorption (XAS) and UV-Vis spectroscopy at ambient conditions. Both techniques show that no large structural change (e.g., transition from octahedral to tetrahedral-like configuration) occurs. Both methods confirm that the Ni(II) aqua ion (with six coordinated water molecules at R Ni-O = 2.07(2) Å) is the dominant species over the whole NiCl2 concentration range. However, XANES, EXAFS and UV-Vis data show subtle changes at high salinity (> 2 mol∙kg-1 NiCl2), which are consistent with the formation of small amounts of the NiCl+ complex (up to 0.44(23) Cl at a Ni-Cl distance of 2.35(2) Å in 5.05 mol∙kg-1 NiCl2) in the pure NiCl2 solutions. At high Cl:Ni ratio in the NiCl2-MgCl2-H2O solutions, small amounts of [NiCl2]0 are also present. We developed a speciation-based mixed-solvent electrolyte (MSE) model to describe activity-composition relationships in NiCl2-MgCl2-H2O solutions, and at the same time predict Ni(II) speciation that is consistent with our XAS and UV-Vis data and with existing literature data up to the solubility limit, resolving a long-standing uncertainty about the role of chloride complexing in this system. PMID:25885410

  12. 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.

  13. 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.

  14. 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

  15. 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)

  16. 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.

  17. Speciation of water soluble iron in size segregated airborne particulate matter using LED based liquid waveguide with a novel dispersive absorption spectroscopic measurement technique

    International Nuclear Information System (INIS)

    Chan, K.L.; Jiang, S.Y.N.; Ning, Z.

    2016-01-01

    In this study, we present the development and evaluation of a dispersive absorption spectroscopic technique for trace level soluble ferrous detection. The technique makes use of the broadband absorption spectra of the ferrous-ferrozine complex with a novel spectral fitting algorithm to determine soluble ferrous concentrations in samples and achieves much improved measurement precision compared to conventional methods. The developed method was evaluated by both model simulations and experimental investigations. The results demonstrated the robustness of the method against the spectral fluctuation, wavelength drift and electronic noise, while achieving excellent linearity (R 2  > 0.999) and low detection limit (0.06 μg L −1 ) for soluble ferrous detection. The developed method was also used for the speciation of soluble iron in size segregated atmospheric aerosols. The measurement was carried out during Spring and Summer in typical urban environment in Hong Kong. The measured total iron concentrations are in good agreement compared to conventional Inductively Coupled Plasma – Optical Emission Spectroscopy (ICP-OES) measurements. Investigation on ambient particulate matter samples shows the size dependent characteristic of iron speciation in the atmosphere with a more active role of fine particles in transforming between ferrous and ferric. The method demonstrated in this study provides a cost and time effective approach for the speciation of iron in ambient aerosols. - Highlights: • Dispersive absorption spectroscopic technique for trace level ferrous detection. • The spectral fitting retrieval improved the measurement precision and stability. • Extremely low detection limit was achieved for aqueous ferrous measurement. • Iron in size segregated particulate matters shows seasonal characteristic. • More active role of iron was found in fine particles compared to coarse particles.

  18. Speciation of water soluble iron in size segregated airborne particulate matter using LED based liquid waveguide with a novel dispersive absorption spectroscopic measurement technique

    Energy Technology Data Exchange (ETDEWEB)

    Chan, K.L. [Meteorological Institute, Ludwig Maximilian University of Munich, Munich (Germany); School of Energy and Environment, City University of Hong Kong (Hong Kong); Jiang, S.Y.N. [School of Energy and Environment, City University of Hong Kong (Hong Kong); Ning, Z., E-mail: zhining@cityu.edu.hk [School of Energy and Environment, City University of Hong Kong (Hong Kong); Guy Carpenter Climate Change Centre, City University of Hong Kong (Hong Kong)

    2016-03-31

    In this study, we present the development and evaluation of a dispersive absorption spectroscopic technique for trace level soluble ferrous detection. The technique makes use of the broadband absorption spectra of the ferrous-ferrozine complex with a novel spectral fitting algorithm to determine soluble ferrous concentrations in samples and achieves much improved measurement precision compared to conventional methods. The developed method was evaluated by both model simulations and experimental investigations. The results demonstrated the robustness of the method against the spectral fluctuation, wavelength drift and electronic noise, while achieving excellent linearity (R{sup 2} > 0.999) and low detection limit (0.06 μg L{sup −1}) for soluble ferrous detection. The developed method was also used for the speciation of soluble iron in size segregated atmospheric aerosols. The measurement was carried out during Spring and Summer in typical urban environment in Hong Kong. The measured total iron concentrations are in good agreement compared to conventional Inductively Coupled Plasma – Optical Emission Spectroscopy (ICP-OES) measurements. Investigation on ambient particulate matter samples shows the size dependent characteristic of iron speciation in the atmosphere with a more active role of fine particles in transforming between ferrous and ferric. The method demonstrated in this study provides a cost and time effective approach for the speciation of iron in ambient aerosols. - Highlights: • Dispersive absorption spectroscopic technique for trace level ferrous detection. • The spectral fitting retrieval improved the measurement precision and stability. • Extremely low detection limit was achieved for aqueous ferrous measurement. • Iron in size segregated particulate matters shows seasonal characteristic. • More active role of iron was found in fine particles compared to coarse particles.

  19. Absorption and emission spectroscopic characterisation of a pyrene-flavin dyad

    International Nuclear Information System (INIS)

    Shirdel, J.; Penzkofer, A.; Prochazka, R.; Shen, Z.; Strauss, J.; Daub, J.

    2007-01-01

    The pyrene-flavin (isoalloxazine) dyad, PFD {C 44 H 31 N 5 O 5 ; CA Index name: 1-pyrenepropanoic acid, α-[[4,10-dihydro-2,4-dioxo-10- phenylbenzo[g]pteridin-3(2H)-yl)acetyl]amino]-, phenylmethyl ester (αR)-(9Cl); CA Registry number: 618907-57-6}, dissolved in either dichloromethane or acetonitrile is characterized by absorption and emission spectroscopy. Absorption cross-section spectra, stimulated emission cross-section spectra, fluorescence quantum distributions, quantum yields, and degrees of fluorescence polarisation are determined. The fluorescence decay after femtosecond pulse excitation is determined by fluorescence up-conversion. The ground-state absorption recovery is determined by picosecond pump and probe transmission measurements. The dye photo-stability is investigated by observation of absorption spectral changes due to prolonged blue-light excitation. The absorption spectrum of PFD dyad resembles the superposition of the absorption of isoalloxazine (flavin) and 1-methylpyrene. Long-wavelength photo-excitation of the flavin moiety causes fluorescence quenching by ground-state electron transfer from pyrene to isoalloxazine. Short-wavelength photo-excitation of the pyrene moiety causes (i) excited-state electron transfer from pyrene to isoalloxazine, and (ii) Foerster-type energy transfer from pyrene to flavin followed by ground-state electron transfer from pyrene to flavin.

  20. 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.

  1. 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

  2. Determination of Pu Oxidation states in the HCl Media Using with UV-Visible Absorption Spectroscopic Techniques

    International Nuclear Information System (INIS)

    Lee, Myung Ho; Suh, Mu Yeol; Park, Kyoung Kyun; Park, Yeong Jae; Kim, Won Ho

    2006-01-01

    The spectroscopic characteristics of Pu (III, IV, V, VI) in the HCl media were investigated by measuring Pu oxidation states using a UV-Vis-NIR spectrophotometer (400-1200 nm) after adjusting Pu oxidation states with oxidation/reduction reagents. Pu in stock solution was reduced to Pu(III) with NH 2 OH · HCl, and oxidized to Pu(IV) and Pu(VI) with NaNO 2 and HCIO 4 , respectively. Also, Pu(V) was adjusted in the Pu(VI) solution with NH 2 OH · HCl. The major absorption peaks of Pu (IV) and Pu(III) were measured in the 470 nm and 600 nm, respectively. The major absorption peaks of Pu (VI) and Pu(V) were measured in the 830 nm and 1135 nm, respectively. There was not found to be significant changes of UV-V is absorption spectra for Pu(III), Pu(IV) and Pu(VI) with aging time, except that an unstable Pu(V) immediately reduced to Pu(III).

  3. 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)

  4. 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...

  5. 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.

  6. A new and fast in-situ spectroscopic infrared absorption measurement technique

    NARCIS (Netherlands)

    Hest, van M.F.A.M.; Klaver, A.; Sanden, van de M.C.M.

    2001-01-01

    Silicon oxide like films are deposited using an expanding thermal plasma (cascaded arc) in combination with HMDSO and oxygen as deposition precursors. These films are deposited at high rate (up to 200 nm/s). In general Fourier transform infrared (FTIR) reflection absorption spectroscopy is a useful

  7. Infrared absorption and Raman scattering spectroscopic studies of condensed ions

    International Nuclear Information System (INIS)

    Dao, N.Q.; Knidiri, M.

    1975-01-01

    Infrared and Raman spectra of the complex K 5 (UO 2 ) 2 F 9 were recorded in the region 4000 to 80 cm -1 . Factor group analysis was used to classify the internal vibrations of the binuclear ion (UO 2 ) 2 F 9 5- . Infrared and Raman spectra were assigned and splitting of the internal modes of the (UO 2 ) 2 F 9 5- anion interpreted. (author)

  8. Gas phase absorption studies of photoactive yellow protein chromophore derivatives.

    Science.gov (United States)

    Rocha-Rinza, Toms; Christiansen, Ove; Rajput, Jyoti; Gopalan, Aravind; Rahbek, Dennis B; Andersen, Lars H; Bochenkova, Anastasia V; Granovsky, Alexander A; Bravaya, Ksenia B; Nemukhin, Alexander V; Christiansen, Kasper Lincke; Nielsen, Mogens Brøndsted

    2009-08-27

    Photoabsorption spectra of deprotonated trans p-coumaric acid and two of its methyl substituted derivatives have been studied in gas phase both experimentally and theoretically. We have focused on the spectroscopic effect of the location of the two possible deprotonation sites on the trans p-coumaric acid which originate to either a phenoxide or a carboxylate. Surprisingly, the three chromophores were found to have the same absorption maximum at 430 nm, in spite of having different deprotonation positions. However, the absorption of the chromophore in polar solution is substantially different for the distinct deprotonation locations. We also report on the time scales and pathways of relaxation after photoexcitation for the three photoactive yellow protein chromophore derivatives. As a result of these experiments, we could detect the phenoxide isomer within the deprotonated trans p-coumaric acid in gas phase; however, the occurrence of the carboxylate is uncertain. Several computational methods were used simultaneously to provide insights and assistance in the interpretation of our experimental results. The calculated excitation energies S(0)-S(1) are in good agreement with experiment for those systems having a negative charge on a phenoxide moiety. Although our augmented multiconfigurational quasidegenerate perturbation theory calculations agree with experiment in the description of the absorption spectrum of anions with a carboxylate functional group, there are some puzzling disagreements between experiment and some calculational methods in the description of these systems.

  9. 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.

  10. SPECTROSCOPIC STUDIES OF AMINOACIDS COMPLEXES WITH BIOMETALS

    Directory of Open Access Journals (Sweden)

    Andreea Stanila

    2012-06-01

    Full Text Available The [Cu(L2 ]·H2 O, [Co(L2 ]·2H2 O, [Zn(L2 ]·H2 O complexes with methionine (L as ligand, were synthesized in water solution and analyzed by means of: elemental analysis, atomic absorption spectroscopy, thermogravimetry, FT-IR, UV-VIS and EPR spectroscopies. The atomic absorption spectroscopy and elemental measurements confi rm the ratio 1:2 metal ion: methionine composition for the synthesised compounds.The IR spectra show that amino acids act as bidentate ligands with coordination involving the carboxylic oxygen and the nitrogen atom of the amino group. Spectral UV-VIS data confi rmed the covalent metal-ligand bonds, the pseudotetrahedral symmetry around the copper and zinc ions and the octahedral environment for the cobalt ion. Powder ESR spectra at room temperature are typically for monomeric species.

  11. Some experiences with absorption, phonon Raman, and luminescence spectroscopic probes of crystal structure of f-element compounds

    International Nuclear Information System (INIS)

    Peterson, J.R.

    1992-01-01

    Structural information is crucial to the study and understanding of the basic chemical properties of the f elements. X-ray diffraction (XRD) techniques are usually used to obtain crystal structure information. However, the transuranium (5f) elements, because of their radioactivity and limited availability, present problems for standard XRD analysis. For some time now we have been developing and using various spectroscopic probes of crystal structure; an overview of our research in this area is presented here

  12. 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

  13. 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.

  14. 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.

  15. 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

  16. 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.

  17. 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)

  18. 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

  19. A method optimization study for atomic absorption ...

    African Journals Online (AJOL)

    A sensitive, reliable and relative fast method has been developed for the determination of total zinc in insulin by atomic absorption spectrophotometer. This designed study was used to optimize the procedures for the existing methods. Spectrograms of both standard and sample solutions of zinc were recorded by measuring ...

  20. Vibrational and electronic spectroscopic studies of melatonin

    Science.gov (United States)

    Singh, Gurpreet; Abbas, J. M.; Dogra, Sukh Dev; Sachdeva, Ritika; Rai, Bimal; Tripathi, S. K.; Prakash, Satya; Sathe, Vasant; Saini, G. S. S.

    2014-01-01

    We report the infrared absorption and Raman spectra of melatonin recorded with 488 and 632.8 nm excitations in 3600-2700 and 1700-70 cm-1 regions. Further, we optimized molecular structure of the three conformers of melatonin within density functional theory calculations. Vibrational frequencies of all three conformers have also been calculated. Observed vibrational bands have been assigned to different vibrational motions of the molecules on the basis of potential energy distribution calculations and calculated vibrational frequencies. Observed band positions match well with the calculated values after scaling except Nsbnd H stretching mode frequencies. It is found that the observed and calculated frequencies mismatch of Nsbnd H stretching is due to intermolecular interactions between melatonin molecules.

  1. Absorption and fluorescence spectroscopic characterization of BLUF domain of AppA from Rhodobacter sphaeroides

    Energy Technology Data Exchange (ETDEWEB)

    Zirak, P. [Institut II - Experimentelle und Angewandte Physik, Universitaet Regensburg, Universitaetstrasse 31, D-93053 Regensburg (Germany); Penzkofer, A. [Institut II - Experimentelle und Angewandte Physik, Universitaet Regensburg, Universitaetstrasse 31, D-93053 Regensburg (Germany)], E-mail: alfons.penzkofer@physik.uni-regensburg.de; Schiereis, T. [Institut fuer Biologie, Experimentelle Biophysik, Humboldt-Universitaet zu Berlin, Invalidenstrasse 42, D-10115 Berlin (Germany); Hegemann, P. [Institut fuer Biologie, Experimentelle Biophysik, Humboldt-Universitaet zu Berlin, Invalidenstrasse 42, D-10115 Berlin (Germany); Jung, A. [Max-Planck-Institut fuer medizinische Forschung, Abteilung Biomolekulare Mechanismen, Jahnstrasse 29, D-69120 Heidelberg (Germany); Schlichting, I. [Max-Planck-Institut fuer medizinische Forschung, Abteilung Biomolekulare Mechanismen, Jahnstrasse 29, D-69120 Heidelberg (Germany)

    2005-08-08

    The BLUF domain of the transcriptional anti-repressor protein AppA from the non-sulfur anoxyphototrophic purple bacterium Rhodobacter sphaeroides was characterized by absorption and emission spectroscopy. The BLUF domain constructs AppA{sub 148} (consisting of amino-acid residues 1-148) and AppA{sub 126} (amino-acid residues 1-126) are investigated. The cofactor of the investigated domains is found to consist of a mixture of the flavins riboflavin, FMN, and FAD. The dark-adapted domains exist in two different active receptor conformations (receptor states) with different sub-nanosecond fluorescence lifetimes (BLUF{sub r,f} and BLUF{sub r,sl}) and a small non-interacting conformation (BLUF{sub nc}). The active receptor conformations are transformed to putative signalling states (BLUF{sub s,f} and BLUF{sub s,sl}) of low fluorescence efficiency and picosecond fluorescence lifetime by blue-light excitation (light-adapted domains). In the dark at room temperature both signalling states recover back to the initial receptor states with a time constant of about 17 min. A quantum yield of signalling state formation of about 25% was determined by intensity dependent transmission measurements. A photo-cycle scheme is presented including photo-induced charge transfer complex formation, charge recombination, and protein binding pocket reorganisation.

  2. Absorption and fluorescence spectroscopic characterization of BLUF domain of AppA from Rhodobacter sphaeroides

    Science.gov (United States)

    Zirak, P.; Penzkofer, A.; Schiereis, T.; Hegemann, P.; Jung, A.; Schlichting, I.

    2005-08-01

    The BLUF domain of the transcriptional anti-repressor protein AppA from the non-sulfur anoxyphototrophic purple bacterium Rhodobacter sphaeroides was characterized by absorption and emission spectroscopy. The BLUF domain constructs AppA 148 (consisting of amino-acid residues 1-148) and AppA 126 (amino-acid residues 1-126) are investigated. The cofactor of the investigated domains is found to consist of a mixture of the flavins riboflavin, FMN, and FAD. The dark-adapted domains exist in two different active receptor conformations (receptor states) with different sub-nanosecond fluorescence lifetimes (BLUF r,f and BLUF r,sl) and a small non-interacting conformation (BLUF nc). The active receptor conformations are transformed to putative signalling states (BLUF s,f and BLUF s,sl) of low fluorescence efficiency and picosecond fluorescence lifetime by blue-light excitation (light-adapted domains). In the dark at room temperature both signalling states recover back to the initial receptor states with a time constant of about 17 min. A quantum yield of signalling state formation of about 25% was determined by intensity dependent transmission measurements. A photo-cycle scheme is presented including photo-induced charge transfer complex formation, charge recombination, and protein binding pocket reorganisation.

  3. Absorption and fluorescence spectroscopic characterization of BLUF domain of AppA from Rhodobacter sphaeroides

    International Nuclear Information System (INIS)

    Zirak, P.; Penzkofer, A.; Schiereis, T.; Hegemann, P.; Jung, A.; Schlichting, I.

    2005-01-01

    The BLUF domain of the transcriptional anti-repressor protein AppA from the non-sulfur anoxyphototrophic purple bacterium Rhodobacter sphaeroides was characterized by absorption and emission spectroscopy. The BLUF domain constructs AppA 148 (consisting of amino-acid residues 1-148) and AppA 126 (amino-acid residues 1-126) are investigated. The cofactor of the investigated domains is found to consist of a mixture of the flavins riboflavin, FMN, and FAD. The dark-adapted domains exist in two different active receptor conformations (receptor states) with different sub-nanosecond fluorescence lifetimes (BLUF r,f and BLUF r,sl ) and a small non-interacting conformation (BLUF nc ). The active receptor conformations are transformed to putative signalling states (BLUF s,f and BLUF s,sl ) of low fluorescence efficiency and picosecond fluorescence lifetime by blue-light excitation (light-adapted domains). In the dark at room temperature both signalling states recover back to the initial receptor states with a time constant of about 17 min. A quantum yield of signalling state formation of about 25% was determined by intensity dependent transmission measurements. A photo-cycle scheme is presented including photo-induced charge transfer complex formation, charge recombination, and protein binding pocket reorganisation

  4. 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.

  5. Improved Sensitivity of Spectroscopic Quantification of Stable Isotope Content Using Capillary Absorption Spectroscopy

    Science.gov (United States)

    Moran, J.; Wilcox Freeburg, E.; Kriesel, J.; Linley, T. J.; Kelly, J.; Coleman, M. L.; Christensen, L. E.; Vance, S.

    2016-12-01

    Spectroscopy-based platforms have recently risen to the forefront for making stable isotope measurements of methane, carbon dioxide, water, or other analytes. These spectroscopy systems can be relatively straightforward to operate (versus a mass spectrometry platform), largely relieve the analyst of mass interference artifacts, and many can be used in the field. Despite these significant advantages, however, existing spectroscopy techniques suffer from a lack of measurement sensitivity that can ultimately limit select applications including spatially resolved and compound-specific measurements. Here we present a capillary absorption spectroscopy (CAS) system that is designed to mitigate sensitivity issues in spectroscopy-based stable isotope evaluation. The system uses mid-wave infrared excitation generated from a continuous wave quantum cascade laser. Importantly, the sample `chamber' is a flexible capillary with a total volume of less than one cc. Proprietary coatings on the internal surface of the fiber improve optical performance, guiding the light to a detector and facilitating high levels of interaction between the laser beam and gaseous analytes. We present data demonstrating that a tapered hollow fiber cell, with an internal diameter that broadens toward the detector, reduces optical feedback to further improve measurement sensitivity. Sensitivity of current hollow fiber / CAS systems enable measurements of only 10's of picomoles CO2 while theoretical improvements should enable measurements of as little as 10's of femtomoles. Continued optimization of sample introduction and improvements to optical feedback are being explored. Software is being designed to provide rapid integration of data and generation of processed isotope measurements using a graphical user interface. Taken together, the sensitivity improvements of the CAS system under development could, when coupled to a laser ablation sampling device, enable up to 2 µm spatial resolution (roughly the

  6. 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

  7. 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)

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

    Science.gov (United States)

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

    2016-02-05

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

  9. 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.

  10. Inhibition of urinary calculi -- a spectroscopic study

    Science.gov (United States)

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

    2008-10-01

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

  11. 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, ...

  12. 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 ...

  13. 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

  14. 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

  15. 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.

  16. 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)

  17. 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

  18. 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.

  19. 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

  20. 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.

  1. 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

  2. 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

  3. 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.

  4. 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.

  5. 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.

  6. 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, ...

  7. 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

  8. 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

  9. 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.

  10. A nearly on-axis spectroscopic system for simultaneously measuring UV-visible absorption and X-ray diffraction in the SPring-8 structural genomics beamline.

    Science.gov (United States)

    Sakaguchi, Miyuki; Kimura, Tetsunari; Nishida, Takuma; Tosha, Takehiko; Sugimoto, Hiroshi; Yamaguchi, Yoshihiro; Yanagisawa, Sachiko; Ueno, Go; Murakami, Hironori; Ago, Hideo; Yamamoto, Masaki; Ogura, Takashi; Shiro, Yoshitsugu; Kubo, Minoru

    2016-01-01

    UV-visible absorption spectroscopy is useful for probing the electronic and structural changes of protein active sites, and thus the on-line combination of X-ray diffraction and spectroscopic analysis is increasingly being applied. Herein, a novel absorption spectrometer was developed at SPring-8 BL26B2 with a nearly on-axis geometry between the X-ray and optical axes. A small prism mirror was placed near the X-ray beamstop to pass the light only 2° off the X-ray beam, enabling spectroscopic analysis of the X-ray-exposed volume of a crystal during X-ray diffraction data collection. The spectrometer was applied to NO reductase, a heme enzyme that catalyzes NO reduction to N2O. Radiation damage to the heme was monitored in real time during X-ray irradiation by evaluating the absorption spectral changes. Moreover, NO binding to the heme was probed via caged NO photolysis with UV light, demonstrating the extended capability of the spectrometer for intermediate analysis.

  11. 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.

  12. The absorption spectrum of water vapor in the 2.2 μm transparency window: High sensitivity measurements and spectroscopic database

    International Nuclear Information System (INIS)

    Campargue, A.; Mikhailenko, S.N.; Vasilchenko, S.; Reynaud, C.; Béguier, S.; Čermák, P.; Mondelain, D.; Kassi, S.; Romanini, D.

    2017-01-01

    The weak absorption spectrum of water vapor in the important 2.2 μm transparency window is investigated with very high sensitivity. Overall, about 400 absorption lines were measured by Cavity Ring Down Spectroscopy (CRDS) and Optical-Feedback-Cavity Enhanced Laser Spectroscopy (OF-CEAS) in five spectral intervals: 4248.2–4257.3, 4298.4–4302.6, 4336.8.5-4367.5, 4422.4-4441.2 and 4514.6-4533.7 cm"−"1. The achieved sensitivity of the recordings (noise equivalent absorption, α_m_i_n, on the order of 2×10"−"1"0 cm"−"1) allowed detecting transitions with intensity values down to 1×10"−"2"8 cm/molecule, more than one order of magnitude better than previous studies by Fourier Transform spectroscopy. The rovibrational assignment was performed on the basis of variational calculations and of previously determined empirical energy values. Most of the newly assigned lines correspond to transitions of the ν_1, ν_3 and 3ν_2 bands of H_2"1"7O in natural isotopic abundance. Fourteen energy levels of H_2"1"7O, H_2"1"8O and HD"1"8O are newly determined. An accurate and complete spectroscopic database is constructed for natural water in the 4190–4550 cm"−"1 region (2.39–2.20 µm). The list includes about 4500 transitions with intensity greater than 1×10"−"2"9 cm/molecule, for the six most abundant isotopologues in natural isotopic abundance. Line positions were obtained by difference of empirical energy values determined from literature data and complemented with the present CRDS results. The list is made mostly complete by including weak transitions not yet detected, with positions calculated from empirical levels and variational intensities. The variational intensities computed by a collaboration between the University College London and the Institute of Applied Physics in Nizhny Novgorod are found to improve significantly previous results by Schwenke and Partridge. Examples of comparison of the constructed line list to CRDS spectra and to simulations

  13. A transient absorption study of allophycocyanin

    Indian Academy of Sciences (India)

    Transient dynamics of allophycocyanin trimers and monomers are observed by using the pump-probe, transient absorption technique. The origin of spectral components of the transient absorption spectra is discussed in terms of both kinetics and spectroscopy. We find that the energy gap between the ground and excited ...

  14. 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

  15. 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.

  16. Absorption and fluorescence spectroscopic characterisation of the circadian blue-light photoreceptor cryptochrome from Drosophila melanogaster (dCry)

    Science.gov (United States)

    Shirdel, J.; Zirak, P.; Penzkofer, A.; Breitkreuz, H.; Wolf, E.

    2008-09-01

    The absorption and fluorescence behaviour of the circadian blue-light photoreceptor cryptochrome from Drosophila melanogaster (dCry) in a pH 8 aqueous buffer solution is studied. The flavin adenine dinucleotide (FAD) cofactor of dCry is identified to be present in its oxidized form (FAD ox), and the 5,10-methenyltetrahydrofolate (MTHF) cofactor is found to be hydrolyzed and oxidized to 10-formyldihydrofolate (10-FDHF). The absorption and the fluorescence behaviour of dCry is investigated in the dark-adapted (receptor) state, the light-adapted (signalling) state, and under long-time violet light exposure. Photo-excitation of FAD ox in dCry causes a reductive electron transfer to the formation of anionic FAD semiquinone (FAD rad - ), and photo-excitation of the generated FAD rad - causes an oxidative electron transfer to the back formation of FAD ox. In light adapted dCry a photo-induced equilibrium between FAD ox and FAD rad - exists. The photo-cycle dynamics of signalling state formation and recovery is discussed. Quantum yields of photo-induced signalling state formation of about 0.2 and of photo-induced back-conversion of about 0.2 are determined. A recovery of FAD rad - to FAD ox in the dark with a time constant of 1.6 min at room temperature is found.

  17. 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.

  18. 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.

  19. 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.

  20. Studies of fat absorption using radioiodinated triolein

    International Nuclear Information System (INIS)

    Nelp, W.B.

    1976-01-01

    Fat absorption has been classically measured by comparing the fat content of the faeces with that of the diet, using chemical assay methods, and this procedure is usually assumed to give the ''right'' answer which the results of other methods should approach. The care and expense associated with the balance method, however, have led to the development of other methods, notably the use of 131 I-triolein as a tracer for fat. This technique has often given poor agreement with the chemical method, and the possible reasons therefore include: errors in the balance method, radiochemical impurity of the 131 I-triolein preparation, and faulty technique with 131 I-triolein. This paper reviews these sources of error and their importance in a series of tests on 44 subjects. It is concluded that the 131 I-triolein test does have diagnostic utility, and further studies may show this to be greatest when faecal excretion of 131 I activity is compared with that of a simultaneously administered non-absorbable marker such as 131 Ba. (author)

  1. 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.

  2. 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

  3. X-ray absorption in GaGdN: A study of local structure

    Science.gov (United States)

    Martínez-Criado, G.; Sancho-Juan, O.; Garro, N.; Sans, J. A.; Cantarero, A.; Susini, J.; Roever, M.; Mai, D.-D.; Bedoya-Pinto, A.; Malindretos, J.; Rizzi, A.

    2008-07-01

    In this study, we report on the incorporation of dilute Gd amounts into GaN films grown by molecular beam epitaxy. A combination of x-ray fluorescence with x-ray absorption spectroscopic techniques enabled us to examine not only the distribution of rare earth atoms in the GaN matrix but also the short-range structural order. Our results show Gd atoms in a trivalent state with tetrahedral coordination, thus substituting Ga in the wurtzite GaN structure.

  4. X-ray absorption in GaGdN: A study of local structure

    International Nuclear Information System (INIS)

    Martinez-Criado, G.; Sans, J. A.; Susini, J.; Sancho-Juan, O.; Cantarero, A.; Garro, N.; Roever, M.; Mai, D.-D.; Bedoya-Pinto, A.; Malindretos, J.; Rizzi, A.

    2008-01-01

    In this study, we report on the incorporation of dilute Gd amounts into GaN films grown by molecular beam epitaxy. A combination of x-ray fluorescence with x-ray absorption spectroscopic techniques enabled us to examine not only the distribution of rare earth atoms in the GaN matrix but also the short-range structural order. Our results show Gd atoms in a trivalent state with tetrahedral coordination, thus substituting Ga in the wurtzite GaN structure

  5. A method optimization study for atomic absorption ...

    African Journals Online (AJOL)

    Sadia Ata

    2014-04-24

    Apr 24, 2014 ... Manufacturer brand Win 2.1 software was used for data inte- gration and processing. ... reagents and analyst) is suitable for the intended application. The % relative standard deviation for absorbance ... flame atomic absorption spectrometry. Table 2 Linearity data for analysis of zinc in insulin using AAS.

  6. A cylindrical furnace for absorption spectral studies

    Indian Academy of Sciences (India)

    A cylindrical furnace with three heating zones, capable of providing a temperature of 1100°C, has been fabricated to enable recording of absorption spectra of high temperature species. The temperature of the furnace can be controlled to ± 1°C of the set temperature. The salient feature of this furnace is that the material ...

  7. 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.

  8. 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

  9. 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

  10. 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.

  11. 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.

  12. 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.

  13. 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.

  14. Numerical study of surface plasmon enhanced nonlinear absorption and refraction.

    Science.gov (United States)

    Kohlgraf-Owens, Dana C; Kik, Pieter G

    2008-07-07

    Maxwell Garnett effective medium theory is used to study the influence of silver nanoparticle induced field enhancement on the nonlinear response of a Kerr-type nonlinear host. We show that the composite nonlinear absorption coefficient, beta(c), can be enhanced relative to the host nonlinear absorption coefficient near the surface plasmon resonance of silver nanoparticles. This enhancement is not due to a resonant enhancement of the host nonlinear absorption, but rather due to a phase shifted enhancement of the host nonlinear refractive response. The enhancement occurs at the expense of introducing linear absorption, alpha(c), which leads to an overall reduced figure of merit beta(c)/alpha(c) for nonlinear absorption. For thin (< 1 microm) composites, the use of surface plasmons is found to result in an increased nonlinear absorption response compared to that of the host material.

  15. 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

  16. 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...

  17. Protection of stainless-steels against corrosion in sulphidizing environments by Ce oxide coatings: X-ray absorption and thermogravimetric studies

    NARCIS (Netherlands)

    Fransen, T.; Gellings, P.J.; Fuggle, J.C.; van der Laan, G.; Esteva, J.-M.; Karnatak, R.C.

    1985-01-01

    In this paper a study is reported concerning ceramic coatings containing cerium oxide, prepared by the sol-gel method, used to protect Incoloy 800H against sulphidation. When the coating is sintered in air at 850°C good protection is obtained. In an X-ray absorption spectroscopic study of the

  18. Absorption anisotropy studies of polymethine dyes

    International Nuclear Information System (INIS)

    Lepkowicz, Richard S.; Cirloganu, Claudiu M.; Przhonska, Olga V.; Hagan, David J.; Van Stryland, Eric W.; Bondar, Mikhail V.; Slominsky, Yuriy L.; Kachkovski, Alexei D.; Mayboroda, Elena I.

    2004-01-01

    The determination of the spectral position of the excited states and orientation of the transition dipole moments of polymethine molecules is experimentally measured using two methods: the steady-state fluorescence anisotropy method, and a two-color polarization-resolved pump-probe method. This novel use of the pump-probe method is described in detail and a comparison to the fluorescence method is given. Quantum-chemical modeling on the effects of the bridge structure in the polymethine chromophore on the linear absorption spectrum is also discussed

  19. 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…

  20. 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...

  1. Attenuation studies near K-absorption edges using Compton ...

    Indian Academy of Sciences (India)

    The results are consistent with theoretical values derived from the XCOM package. Keywords. Photon interaction; 241Am; gamma ray attenuation; Compton scattering; absorption edge; rare earth elements. PACS Nos 32.80.-t; 32.90.+a. 1. Introduction. Photon interaction studies at energies around the absorption edge have ...

  2. Microwave absorption studies of MgB 2 superconductor

    Indian Academy of Sciences (India)

    Microwave absorption studies have been carried out on MgB2 superconductor using a standard X-band EPR spectrometer. The modulated low-field microwave absorption signals recorded for polycrystalline (grain size ∼ 10m) samples suggested the absence of weak-link character. The field dependent direct microwave ...

  3. 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...

  4. 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

  5. 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.

  6. 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.

  7. 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)

  8. 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

  9. 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

  10. 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.

  11. Studies on absorption coefficient near edge of multi elements

    International Nuclear Information System (INIS)

    Eisa, M.H.; Shen, H.; Yao, H.Y.; Mi, Y.; Zhou, Z.Y.; Hu, T.D.; Xie, Y.N.

    2005-01-01

    X-ray absorption near edge structure (XANES) was used to study the near edge mass-absorption coefficients of seven elements, such as, Ti, V, Fe, Co, Ni, Cu and Zn. It is well known that, on the near edge absorption of element, when incident X-ray a few eV change can make the absorption coefficient an order magnitude alteration. So that, there are only a few points mass-absorption coefficient at the near edge absorption and that always average value in published table. Our results showed a wide range of data, the total measured data of mass-absorption coefficient of the seven elements was about 505. The investigation confirmed that XANES is useful technique for multi-element absorption coefficient measurement. Details of experimental methods and results are given and discussed. The experimental work has been performed at Beijing Synchrotron Radiation Facility. The measured values were compared with the published data. Good agreement between experimental results and published data is obtained

  12. Studies on absorption coefficient near edge of multi elements

    Science.gov (United States)

    Eisa, M. H.; Shen, H.; Yao, H. Y.; Mi, Y.; Zhou, Z. Y.; Hu, T. D.; Xie, Y. N.

    2005-12-01

    X-ray absorption near edge structure (XANES) was used to study the near edge mass-absorption coefficients of seven elements, such as, Ti, V, Fe, Co, Ni, Cu and Zn. It is well known that, on the near edge absorption of element, when incident X-ray a few eV change can make the absorption coefficient an order magnitude alteration. So that, there are only a few points mass-absorption coefficient at the near edge absorption and that always average value in published table. Our results showed a wide range of data, the total measured data of mass-absorption coefficient of the seven elements was about 505. The investigation confirmed that XANES is useful technique for multi-element absorption coefficient measurement. Details of experimental methods and results are given and discussed. The experimental work has been performed at Beijing Synchrotron Radiation Facility. The measured values were compared with the published data. Good agreement between experimental results and published data is obtained.

  13. 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

  14. X-ray absorption fine structure spectroscopic determination of plutonium speciation at the Rocky Flats Environmental Technology Site

    International Nuclear Information System (INIS)

    Lezama-pacheco, Juan S.; Conradson, Steven D.; Clark, David L.

    2008-01-01

    X-ray Absorption Fine Structure spectroscopy was used to probe the speciation of the ppm level Pu in thirteen soil and concrete samples from the Rocky Flats Environmental Technology Site in support of the site remediation effort that has been successfully completed since these measurements. In addition to X-ray Absorption Near Edge Spectra, two of the samples yielded Extended X-ray Absorption Fine Structure spectra that could be analyzed by curve-fits. Most of these spectra exhibited features consistent with PU(IV), and more specificaJly, PuO 2+x -type speciation. Two were ambiguous, possibly indicating that Pu that was originally present in a different form was transforming into PuO 2+x , and one was interpreted as demonstrating the presence of an unusual Pu(VI) compound, consistent with its source being spills from a PUREX purification line onto a concrete floor and the resultant extreme conditions. These experimental results therefore validated models that predicted that insoluble PuO 2+x would be the most stable form of Pu in equilibrium with air and water even when the source terms were most likely Pu metal with organic compounds or a Pu fire. A corollary of these models' predictions and other in situ observations is therefore that the minimal transport of Pu that occurred on the site was via the resuspension and mobilization of colloidal particles. Under these conditions, the small amounts of diffusely distributed Pu that were left on the site after its remediation pose only a negligible hazard.

  15. [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.

  16. 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)

  17. 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.

  18. 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.

  19. 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.

  20. 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.

  1. 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.

  2. 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.

  3. 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.

  4. Absorption and emission spectroscopic characterization of blue-light receptor Slr1694 from Synechocystis sp. PCC6803.

    Science.gov (United States)

    Zirak, P; Penzkofer, A; Lehmpfuhl, C; Mathes, T; Hegemann, P

    2007-01-03

    The BLUF protein Slr1694 from the cyanobacterium Synechocystis sp. PCC6803 is characterized by absorption and emission spectroscopy. Slr1694 expressed from E. coli which non-covalently binds FAD, FMN, and riboflavin (called Slr1694(I)), and reconstituted Slr1694 which dominantly contains FAD (called Slr1694(II)) are investigated. The receptor conformation of Slr1694 (dark adapted form Slr1694(r)) is transformed to the putative signalling state (light adapted form Slr1694(s)) with red-shifted absorption and decreased fluorescence efficiency by blue-light excitation. In the dark at 22 degrees C, the signalling state recovers back to the initial receptor state with a time constants of about 14.2s for Slr1694(I) and 17s for Slr1694(II). Quantum yields of signalling state formation of approximately 0.63+/-0.07 for both Slr1694(I) and Slr1694(II) were determined by transient transmission measurements and intensity dependent steady-state transmission measurements. Extended blue-light excitation causes some bound flavin conversion to the hydroquinone form and some photo-degradation, both with low quantum efficiency. The flavin-hydroquinone re-oxidizes slowly back (time constant 5-9 min) to the initial flavoquinone form in the dark. A photo-cycle dynamics scheme is presented.

  5. 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

  6. 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.

  7. Absorption heat cycles. An experimental and theoretical study

    International Nuclear Information System (INIS)

    Abrahamsson, K.

    1993-09-01

    A flow sheeting programme, SHPUMP, was developed for simulating different absorption heat cycles. The programme consists of ten different modules which allow the user to construct his own absorption cycle. The ten modules configurate evaporators, absorbers, generators, rectifiers, condensers, solution heat exchangers, pumps, valves, mixers and splitters. Seven basic and well established absorption cycles are available in the configuration data base of the programme. A new Carnot model is proposed heat cycles. Together with exergy analysis, general equations for the Carnot coefficient of performance and equations for thermodynamic efficiency, exergetic efficiency and exergy index, are derived, discussed and compared for both absorption heat pumps and absorption heat transformers. Utilizing SHPUMP, simulation results are presented for different configurations where absorption heat cycles are suggested to be incorporated in three different unit operations within both pulp and paper and oleochemical industries. One of the application studies reveled that an absorption heat transformer incorporated with an evaporation plant in a major pulp and paper industry, would save 18% of the total prime energy consumption in one of the evaporation plants. It was also concluded that installing an absorption heat pump in a paper drying plant would result in steam savings equivalent to 12 MW. An experimental absorption heat transformer unit operating with self-circulation has been modified and thoroughly tested. A reference heat transformer plant has been designed and installed in a major pulp and paper mill where it is directly incorporated with one of the evaporation plants. Preliminary plant operation data are presented. 72 refs, 63 figs, 33 tabs

  8. 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.

  9. 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.

  10. 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.

  11. Spectroscopic Study of Green Tea (Camellia sinensis) Leaves Extraction

    Science.gov (United States)

    Marzuki, A.; Suryanti, V.; Virgynia, A.

    2017-04-01

    This paper reports the analysis of UV-VIS-NIR absorption spectra of different concentrations of green tea (Camellia sinensis) leaf extract in two different solvent systems (chloroform and ethyl acetate). In those solvents, two different peaks characterizing green tea are observed at different wavelengths, namely 296 nm and 329 nm (extracted in chloroform) and 391 nm and 534 nm (extracted in ethyl acetate). We then investigated the absorption spectra change as function of green tea concentration in both solvents. We found that light absorption increases linearly with the increase of green tea concentration. Different wavelengths, however, respond this change differently. However, the way it changes is wavelength dependence.

  12. 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

  13. 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)

  14. VUV spectroscopic study of the ? state of H2

    Science.gov (United States)

    Dickenson, G. D.; Ubachs, W.

    2014-04-01

    Spectral lines, probing rotational quantum states J‧ = 0, 1, 2 of the inner well vibrations (υ‧ ≤ 8) in the ? state of molecular hydrogen, were recorded in high resolution using a vacuum ultraviolet Fourier transform absorption spectrometer in the wavelength range 73-86 nm. Accurate line positions and predissociation widths are determined from a fit to the absorption spectra. Improved values for the line positions are obtained, while the predissociation widths agree well with previous investigations.

  15. 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.

  16. 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.

  17. 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.

  18. 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.

  19. An X-ray absorption spectroscopy study of the interactions of Ni2+ with yeast enolase.

    Science.gov (United States)

    Wang, S; Scott, R A; Lebioda, L; Zhou, Z H; Brewer, J M

    1995-05-15

    An x-ray absorption spectroscopy (XAS) study was carried out at pH 7.6 on solutions of Ni2+ and yeast enolase depleted of its physiological cofactor (Mg2+) in the presence or absence of substrate/product, the very strongly bound competitive inhibitor 2-phosphonoacetohydroxamate and Mg2+. Both "conformational" and "catalytic" Ni2+ are distorted octahedral in coordination, in agreement with several spectroscopic studies but in contrast to the coordination in the crystal at pH 6.0. The data are consistent with direct coordination of what must be the catalytic Ni2+ to the phosphate of the substrate, in agreement with some previous data but in disagreement with recent interpretations by other workers. The ligands around the metal ions obtained from the x-ray structure give simulated XAS spectra in good agreement with the observed spectra.

  20. Kinetic and Diagnostic Studies of Molecular Plasmas Using Laser Absorption Techniques

    International Nuclear Information System (INIS)

    Welzel, S; Rousseau, A; Davies, P B; Roepcke, J

    2007-01-01

    Within the last decade mid infrared absorption spectroscopy between 3 and 20 μm, known as Infrared Laser Absorption Spectroscopy (IRLAS) and based on tuneable semiconductor lasers, namely lead salt diode lasers, often called tuneable diode lasers (TDL), and quantum cascade lasers (QCL) has progressed considerably as a powerful diagnostic technique for in situ studies of the fundamental physics and chemistry of molecular plasmas. The increasing interest in processing plasmas containing hydrocarbons, fluorocarbons, organo-silicon and boron compounds has lead to further applications of IRLAS because most of these compounds and their decomposition products are infrared active. IRLAS provides a means of determining the absolute concentrations of the ground states of stable and transient molecular species, which is of particular importance for the investigation of reaction kinetics. Information about gas temperature and population densities can also be derived from IRLAS measurements. A variety of free radicals and molecular ions have been detected, especially using TDLs. Since plasmas with molecular feed gases are used in many applications such as thin film deposition, semiconductor processing, surface activation and cleaning, and materials and waste treatment, this has stimulated the adaptation of infrared spectroscopic techniques to industrial requirements. The recent development of QCLs offers an attractive new option for the monitoring and control of industrial plasma processes as well as for highly time-resolved studies on the kinetics of plasma processes. The aim of the present article is threefold: (i) to review recent achievements in our understanding of molecular phenomena in plasmas (ii) to report on selected studies of the spectroscopic properties and kinetic behaviour of radicals, and (iii) to describe the current status of advanced instrumentation for TDLAS in the mid infrared

  1. 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

  2. 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

  3. 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.

  4. Fourier-transform infrared spectroscopic studies of dithia ...

    Indian Academy of Sciences (India)

    We present here infrared absorption spectra of dithia tetraphenylporphine and its cation in the 450-1600 and 2900-3400 cm-1 regions. Most of the allowed IR bands are observed in pairs due to overall 2ℎ point group symmetry of the molecule. The observed bands have been assigned to the porphyrin skeleton and phenyl ...

  5. Spectroscopic Studies of X-Ray Binary Pulsars

    Indian Academy of Sciences (India)

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

    spectra with photon indices 1–2 with high-energy turnover at relatively low energies of 10–30 keV. This spectral turnover is considered to be related to the strong magnetic field of the neutron star in XBPs. Since most XBPs are located in the Galactic plane, their spectra are usually subjected to strong soft X-ray absorption.

  6. In vivo studies of biotin absorption in distal rat intestine

    International Nuclear Information System (INIS)

    Bowman, B.B.; Rosenberg, I.H.

    1986-01-01

    The authors have extended their previous studies of biotin absorption in rat proximal jejunum (PJ) to examine biotin absorptive capacity of rat ileum (I) and proximal colon (PC) using in vivo intestinal loop technique. Intestinal loops (2.5 cm) were filled with 0.3 ml of solution containing ( 3 H)-biotin and ( 14 C)-inulin in phosphate buffer, pH 6.5. Biotin absorption was determined on the basis of luminal biotin disappearance after correction for inulin recovery and averaged (pmol/loop-10 min; X +/- SEM). In related experiments, 5-cm loops of PJ, distal I (DI), or PC were filled with 0.5 ml of solution of similar composition (1.0 μM biotin). The abdominal cavity was closed and the rats were allowed to recover from anesthesia, then sacrificed 3 hr after injection. Biotin absorption averaged 96.2% (PJ), 93.2% (DI), and 25.8% (PC) of the dose administered. These differences were reflected in the radioactive biotin content of plasma and intestinal loop, kidney, and liver. These data demonstrate significant biotin absorption in rat DI and PC, as required if the intestinal microflora are to be considered as a source of biotin for the host

  7. Characterization and spectroscopic studies of multi-component calcium zinc bismuth phosphate glass ceramics doped with iron ions

    Science.gov (United States)

    Kumar, A. Suneel; Narendrudu, T.; Suresh, S.; Ram, G. Chinna; Rao, M. V. Sambasiva; Tirupataiah, Ch.; Rao, D. Krishna

    2018-04-01

    Glass ceramics with the composition 10CaF2-20ZnO-(15-x)Bi2O3-55P2O5:x Fe2O3(0≤x≤2.5) were synthesized by melt-quenching technique and heat treatment. These glass ceramics were characterized by XRD and SEM. Spectroscopic studies such as optical absorption, EPR were also carried out on these glass ceramics. From the absorption spectra the observed bands around 438 and 660nm are the octahedral transitions of Fe3+ (d5) ions and another band at about 536 nm is the tetrahedral transition of Fe3+ (d5) ions. The absorption spectrum also consist of a band around 991 nm and is attributed to the octahedral transition of Fe2+ ions. The EPR spectra of the prepared glass ceramics have exhibited two resonance signals one at g1=4.32 and another signal at g2=2.008. The observed decrease in band gap energy up to 2 mol% Fe2O3 doped glass ceramics is an evidence for the change of environment around iron ions and ligands from more covalent to less covalent (ionic) and induces higher concentration of NBOs which causes the depolymerization of the glass ceramic network.

  8. 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.

  9. Study of /sup 137/Cs absorption by Lemna minor

    Energy Technology Data Exchange (ETDEWEB)

    Bergamini, P G; Palmas, G; Piantelli, F; Sani, M [Siena Univ. (Italy). Ist. di Fisica; Banditelli, P; Previtera, M; Sodi, F

    1979-09-01

    Absorption of /sup 137/Cs by the floating aquatic plant Lemna minor in relation to /sup 137/Cs concentration in the water was measured under controlled conditions of temperature, pH and light. The method used to analyse the results is described. When applied to this study the method shows the influence on /sup 137/Cs absorption of (1) potassium-cesium exchange due to chemical affinity, (2) the natural colony growth of the organism and (3) the effect of light. Concentration factors were determined for these three processes.

  10. Study of 137Cs absorption by Lemna minor

    International Nuclear Information System (INIS)

    Bergamini, P.G.; Palmas, G.; Piantelli, F.; Sani, M.; Banditelli, P.; Previtera, M.; Sodi, F.

    1979-01-01

    Absorption of 137 Cs by the floating aquatic plant Lemna Minor in relation to 137 Cs concentration in the water was measured under controlled conditions of temperature, pH and light. The method used to analyse the results is described. When applied to this study the method shows the influence on 137 Cs absorption of (1) potassium-cesium exchange due to chemical affinity, (2) the natural colony growth of the organism and (3) the effect of light. Concentration factors were determined for these three processes. (author)

  11. 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.

  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. 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)

  14. Cognitive distance, absorptive capacity and group rationality : a simulation study

    NARCIS (Netherlands)

    Curseu, P.L.; Krehel, O.; Evers, J.H.M.; Muntean, A.

    2014-01-01

    We report the results of a simulation study in which we explore the joint effect of group absorptive capacity (as the average individual rationality of the group members) and cognitive distance (as the distance between the most rational group member and the rest of the group) on the emergence of

  15. Cognitive distance, absorptive capacity and group rationality : A simulation study

    NARCIS (Netherlands)

    Curseu, P.L.; Krehel, O.; Evers, J.H.M.; Muntean, A.

    2014-01-01

    We report the results of a simulation study in which we explore the joint effect of group absorptive capacity (as the average individual rationality of the group members) and cognitive distance (as the distance between the most rational group member and the rest of the group) on the emergence of

  16. Non-resonant microwave absorption studies of superconducting ...

    Indian Academy of Sciences (India)

    Abstract. Non-resonant microwave absorption (NRMA) studies of superconducting MgB2 and a sample containing 10% by weight of MgO in MgB2 are reported. The NRMA results indicate near absence of intergranular weak links in the pure MgB2 sample. A linear temperature dependence of the lower critical field Hc1 is ...

  17. 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

  18. Radioisotope studies for quantitative measurement of manganese absorption

    International Nuclear Information System (INIS)

    Helbig, U.

    1981-01-01

    Purpose of the present study was to quantitatively determine the manganese absorption in growing rats by means of radioisotopes. First of all the following factors had to be investigated, which are significant for this determination: Measurability of stable and radioactive Mn in rat tissues; labelling of stable Mn and distribution of stable and radioactive Mn in the organism; verification of the isotope dilution method and of the comparative balance method with regard to its applicability for the determination of the true Mn absorption. We useed male and female Sprague-Dawley rats. The most important results are summarized in the following: in some separate tissues measurement of stable Mn was accompanied by difficulties. The measurement of radioactive Mn however, could be performed without any problems. 10 d after i.m. injection of 54 Mn only 17% of the administered Mn was still detectable in the organism. However, there was no uniform tissue labelling found. Therefore it is possible to an only restricted extent to draw quantitative conclusions on the content of stable Mn. A high percentage of stable and radioactive Mn was found above all in the liver. The isotope dilution method permits by feces analysis to differentiate between unabsorbed Mn coming from the food and endogenic Mn coming from the organism itself. The effective Mn absorption was also determined by means of the comparative balance method. By means of the isotope dilution method we determined the quantitative Mn-absorption with staged Mn administration and the contribution of absorption and excretion to the homeostatic regulation mechanisms of Mn. We found that absorption and excretion help the organism to keep an almost constant Mn concentration even with a differing Mn supply. (orig./MG) [de

  19. A cell for extended x-ray absorption fine structure studies of oxygen sensitive products of redox reactions

    International Nuclear Information System (INIS)

    Furenlid, L.R.; Renner, M.W.; Fajer, J.

    1990-01-01

    We describe a cell suitable for extended x-ray absorption fine structure (EXAFS) studies of oxygen and/or water sensitive products of redox reactions. The cell utilizes aluminized Mylar windows that are transparent to x rays, provide low gas permeability, and allow vacuum to be maintained in the cell. The windows are attached to the glassware with an epoxy that resists attack by common organic solvents. Additional side arms allow multiple spectroscopic probes of the same sample under anaerobic and anhydrous conditions

  20. Effects of Omeprazole on Iron Absorption: Preliminary Study

    Directory of Open Access Journals (Sweden)

    Mahmut Yaşar Çeliker

    2013-09-01

    Full Text Available Objective: Increasing numbers of pediatric and adult patients are being treated with proton pump inhibitors (PPIs. PPIs are known to inhibit gastric acid secretion. Nonheme iron requires gastric acid for conversion to the ferrous form for absorption. Ninety percent of dietary and 100% of oral iron therapy is in the nonheme form. To the best of our knowledge, the effect of PPIs on iron absorption has not been studied in humans. Our study assessed the relationship between omeprazole therapy and iron absorption in healthy subjects. Materials and Methods: We recruited 9 healthy volunteers between June 2010 and March 2011. Subjects with chronic illness, anemia, or use of PPI therapy were excluded. Serum iron concentrations were measured 1, 2, and 3 h after the ingestion of iron (control group. The measurements were repeated on a subsequent visit after 4 daily oral administrations of omeprazole at a dose of 40 mg (treatment group. Results: One female and 8 male volunteers were enrolled in the study with a mean age of 33 years. There was no statistical difference detected between baseline, 1-h, 2-h, and 3-h iron levels between control and treatment groups. Conclusion: Administration of omeprazole for a short duration does not affect absorption of orally administered iron in healthy individuals.

  1. 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.

  2. Compressed shell conditions extracted from spectroscopic analysis of Ti K-shell absorption spectra with evaluation of line self-emission

    Energy Technology Data Exchange (ETDEWEB)

    Johns, H. M.; Mancini, R. C.; Hakel, P.; Nagayama, T. [Physics Department, University of Nevada, Reno, 1664 N. Virginia St., Reno, Nevada 89557 (United States); Smalyuk, V. A.; Regan, S. P.; Delettrez, J. [Laboratory for Laser Energetics, University of Rochester, 250 E. River Road, Rochester, New York 14623 (United States)

    2014-08-15

    Ti-doped tracer layers embedded in the shell at varying distances from the fuel-shell interface serve as a spectroscopic diagnostic for direct-drive experiments conducted at OMEGA. Detailed modeling of Ti K-shell absorption spectra produced in the tracer layer considers n = 1–2 transitions in F- through Li-like Ti ions in the 4400–4800 eV range, both including and excluding line self-emission. Testing the model on synthetic spectra generated from 1-D LILAC hydrodynamic simulations reveals that the model including self-emission best reproduces the simulation, while the model excluding self-emission overestimates electron temperature T{sub e} and density N{sub e} to a higher degree for layers closer to the core. The prediction of the simulation that the magnitude of T{sub e} and duration of Ti absorption will be strongly tied to the distance of the layer from the core is consistent with the idea that regions of the shell close to the core are more significantly heated by thermal transport out of the hot dense core, but more distant regions are less affected by it. The simulation predicts more time variation in the observed T{sub e}, N{sub e} conditions in the compressed shell than is observed in the experiment, analysis of which reveals conditions remain in the range T{sub e} = 400–600 eV and N{sub e} = 3.0–10.0 × 10{sup 24} cm{sup −3} for all but the most distant Ti-doped layer, with error bars ∼5% T{sub e} value and ∼10% N{sub e} on average. The T{sub e}, N{sub e} conditions of the simulation lead to a greater degree of ionization for zones close to the core than occurs experimentally, and less ionization for zones far from the core.

  3. Experimental study of radiative energy transport in dense plasmas by emission and absorption spectroscopy

    International Nuclear Information System (INIS)

    Dozieres, Maylis

    2016-01-01

    This PhD work is an experimental study, based on emission and absorption spectroscopy of hot and dense nanosecond laser-produced plasmas. Atomic physics in such plasmas is a complex subject and of great interest especially in the fields of astrophysics or inertial confinement fusion. On the atomic physics point of view, this means determining parameters such as the average ionization or opacity in plasmas at given electronic temperature and density. Atomic physics codes then need of experimental data to improve themselves and be validated so that they can be predictive for a wide range of plasmas. With this work we focus on plasmas whose electronic temperature varies from 10 eV to more than a hundred and whose density range goes from 10 -5 ato10 -2 g/cm 3 . In this thesis, there are two types of spectroscopic data presented which are both useful and necessary to the development of atomic physics codes because they are both characteristic of the state of the studied plasma: 1) some absorption spectra from Cu, Ni and Al plasmas close to local thermodynamic equilibrium; 2) some emission spectra from non local thermodynamic equilibrium plasmas of C, Al and Cu. This work highlights the different experimental techniques and various comparisons with atomic physics codes and hydrodynamics codes. (author) [fr

  4. 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.

  5. 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.

  6. 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

  7. 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

  8. 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.

  9. 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

  10. 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.

  11. SOME SPECIATION STUDIES IN FOODSTUFF BY ATOMIC ABSORPTION SPECTROMETRY

    OpenAIRE

    Gücer, S

    2000-01-01

    There has been increasing interest in speciation studies of essentialelements in foods. The main limitation of this studies, their levels in foodsamples and the difficulties for the determination in their own differentforms without any changes in their original forms.Atomic Absorption Spectrometry (AAS) coupled with separation methodswould be outline in this presentation. Analytical scheme was given for tea, olive and garlic samples forManganese, Magnesium and Selenium respectively. Activated...

  12. Study of tunneling time with Larmor clock and neutron absorption

    International Nuclear Information System (INIS)

    Hino, M.; Tasaki, S.; Ebisawa, T.; Kawai, T.; Utsuro, M.; Achiwa, N.

    2001-01-01

    Tunnel effect is one of the most typical quantum mechanical phenomena which cannot be understood in the classical physics. Though the tunnel phenomenon itself is precisely defined on the basis of quantum mechanics, tunneling time, the time for a particle to pass a tunnel barrier, has been a controversial issue because time is a parameter to show the rate of change of physical phenomena in quantum mechanics but has no corresponding quantum operator. In the present study, Larmor precession of the neutrons passing a Permalloy45 (PA) thin film was measured as a function of neutron incident angle to the film by using neutron spin-echo instrument at KUR and neutron interferometer at JRR-3. Results are compared with a calculation based on one-dimensional Schroedinger equation. The agreement between the experiment and the plane-wave simulation is very good which means that the neutrons are not described in particle picture here, and the Larmor time defined as number of spin precession divided by angular velocity no more represents the time for a particle to pass the barrier although it is a kind of the phase time. In order to emphasize the particle picture, effects of neutron absorption were considered theoretically. Larmor precession passing through a Fabry-Perot magnetic thin film which has two potential barriers (quantum well) for up-spin neutrons were measured for two cases that the film is hot neutron absorptive (PA-Ge-PA) and strongly absorptive (Se-Ge/Gd-Se). Here Ge, Gd and Se represent germanium, gadolinium and Supersendust, respectively. While down-spin neutrons feel only a small potential barrier. Spin-dependent reflectivity and transmission of the Fabry-Perot magnetic films were also measured as functions of the neutron incident angle to the film. Experimental results of the non-absorptive film show that the neutron spin precession cannot be treated as the classical motion of a magnetic moment feeling torque under applied magnetic field like the Larmor

  13. A study of phosphate absorption by magnesium iron hydroxycarbonate.

    Science.gov (United States)

    Du, Yi; Rees, Nicholas; O'Hare, Dermot

    2009-10-21

    A study of the mechanism of phosphate adsorption by magnesium iron hydroxycarbonate, [Mg(2.25)Fe(0.75)(OH)(6)](CO(3))(0.37).0.65H(2)O over a range of pH has been carried out. The efficiency of the phosphate removal from aqueous solution has been investigated between pH 3-9 and the resulting solid phases have been studied by elemental analysis, XRD, FT-IR, Raman, HRTEM, EDX and solid-state MAS (31)P NMR. The analytical and spectroscopic data suggest that phosphate removal from solution occurs not by anion intercalation of the relevant phosphorous oxyanion (H(2)PO(4)(-) or HPO(4)(2-)) into the LDH but by the precipitation of either an insoluble iron hydrogen phosphate hydrate and/or a magnesium phosphate hydrate.

  14. 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.

  15. Intestinal perfusion in the study of intestinal absorption

    International Nuclear Information System (INIS)

    Baker, S.J.

    1976-01-01

    Several techniques for studying absorption by means of intestinal perfusion have been developed. While the principle is simple, the practice is complicated by absorption of the solvent and by excretion of fluid into the lumen. To improve reliability a ''marker'' is incorporated into the system; it should behave as nearly as possible like the nutrient of interest, except that it should be unabsorbable. A great many markers, including several labelled with radionuclides, have been developed for use with numerous nutrients, and perfusion methods using double or triple tubes or occlusive balloons have been tested. The perfusion technique is too complicated for routine diagnostic use, but it offers at present the only possibility of studying the function of defined sections of the small intestine in the intact human. (author)

  16. X-ray spectroscopic studies of microbial transformations of uranium

    International Nuclear Information System (INIS)

    Dodge, C.J.; Francis, A.J.; Clayton, C.R.

    1995-10-01

    Several uranium compounds U-metal (α-phase), UO 2 , U 3 O 8 , γ-UO 3 , uranyl acetate, uranyl nitrate, uranyl sulfate, aqueous and solid forms of 1:1 U:citric acid and 1:1:2 U:Fe:citric acid mixed-metal complexes, and a precipitate obtained by photodegradation of the U-citrate complex were characterized by X-ray spectroscopy using XPS, XANES, and EXAFS. XPS and XANES were used to determine U oxidation states. Spectral shifts were obtained at the U 4f 7/2 and U 4f 5/2 binding energies using XPS, and at the uranium M V absorption edge using XANES. The magnitude of the energy shift with oxidation state, and the ability to detect mixed-valent forms make these ideal techniques for determining uranium speciation in wastes subjected to bacterial action. The structure of 1:1 U:citric acid complex in both the aqueous and solid state was determined by EXAFS analysis of hexavalent uranium at the L M absorption edge and suggests the presence of a binuclear complex with a (UO 2 ) 2 (μ,η 2 -citrato) 2 core with a U-U distance of 5.2 angstrom. The influence of Fe on the structure of U-citrate complex was determined by EXAFS and the presence of a binuclear mixed-metal citrate complex with a U-Fe distance of 4.8 angstrom was confirmed. The precipitate resulting from photodegradation of U-citrate complex was identified as an amorphous form of uranium trioxide by XPS and EXAS

  17. Studies on the intestinal absorption of vitamin B2

    International Nuclear Information System (INIS)

    Yamaguchi, Keiko; Moriwaki, Chiaki

    1978-01-01

    The intestinal absorption of vitamin B 2 was studied by in situ mesenteric perfusion system. Free form riboflavin (FR), FMN and FAD (1 mg each) were injected into the ligated jejunum of rat which was infused Krebs Ringer bicarbonate solution from the superior mesenteric artery. Perfusate was recovered from the mesenteric vein and the recoveries of the total riboflavin during 120 min after the administration of these 3 types vitamin B 2 were 1.0, 1.5 and 2.8%, respectively. Furthermore, riboflavin and its esters were detected in the perfusates from 14 C-FR and 14 C-FAD given rats. There was a considerable amount of labeled substance which was not vitamin B 2 derivatives in the radiopaperchromatogram of the perfusate of 14 C-FR dosed rats, and it is suggested that a portion of riboflavin is decomposed in the process of absorption. (auth.)

  18. Cognitive distance, absorptive capacity and group rationality: a simulation study.

    Directory of Open Access Journals (Sweden)

    Petru Lucian Curşeu

    Full Text Available We report the results of a simulation study in which we explore the joint effect of group absorptive capacity (as the average individual rationality of the group members and cognitive distance (as the distance between the most rational group member and the rest of the group on the emergence of collective rationality in groups. We start from empirical results reported in the literature on group rationality as collective group level competence and use data on real-life groups of four and five to validate a mathematical model. We then use this mathematical model to predict group level scores from a variety of possible group configurations (varying both in cognitive distance and average individual rationality. Our results show that both group competence and cognitive distance are necessary conditions for emergent group rationality. Group configurations, in which the groups become more rational than the most rational group member, are groups scoring low on cognitive distance and scoring high on absorptive capacity.

  19. Cognitive distance, absorptive capacity and group rationality: a simulation study.

    Science.gov (United States)

    Curşeu, Petru Lucian; Krehel, Oleh; Evers, Joep H M; Muntean, Adrian

    2014-01-01

    We report the results of a simulation study in which we explore the joint effect of group absorptive capacity (as the average individual rationality of the group members) and cognitive distance (as the distance between the most rational group member and the rest of the group) on the emergence of collective rationality in groups. We start from empirical results reported in the literature on group rationality as collective group level competence and use data on real-life groups of four and five to validate a mathematical model. We then use this mathematical model to predict group level scores from a variety of possible group configurations (varying both in cognitive distance and average individual rationality). Our results show that both group competence and cognitive distance are necessary conditions for emergent group rationality. Group configurations, in which the groups become more rational than the most rational group member, are groups scoring low on cognitive distance and scoring high on absorptive capacity.

  20. $\\beta$-decay studies using total-absorption spectroscopy

    CERN Document Server

    Algora, A; García-Borge, M J; Cano-Ott, D; Collatz, R; Courtin, S; Dessagne, P; Fraile-Prieto, L M; Gadea, A; Gelletly, W; Hellström, M; Janas, Z; Jungclaus, A; Kirchner, R; Karny, M; Le Scornet, G; Miehé, C; Maréchal, F; Moroz, F; Nacher, E; Poirier, E; Roeckl, E; Rubio, B; Rykaczewski, K; Taín, J L; Tengblad, O; Wittmann, V

    2004-01-01

    $\\beta$-decay experiments are a primary source of information for nuclear-structure studies and at the same time complementary to in- beam investigations of nuclei far from stability. Although both types of experiment are mainly based on $\\gamma$-ray spectroscopy, they face different experimental problems. The so-called " Pandemonium effect " is a critical problem in $\\beta$-decay if we are to test theoretically calculated transition probabilities. In this contribution we will present a solution to this problem using total absorption spectroscopy methods. We will also present some examples of experiments carried out with the Total Absorption Spectrometer (TAS) at GSI and describe a new device LUCRECIA recently installed at CERN.

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

    Science.gov (United States)

    Srivastava, Santosh Kumar; Singh, Vipin Bahadur

    2016-06-01

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

  2. Uranium absorption study pile; Empilement pour le controle de l'absorption de l'uranium

    Energy Technology Data Exchange (ETDEWEB)

    Raievski, V; Sautiez, B [Commissariat a l' Energie Atomique, Saclay (France).Centre d' Etudes Nucleaires

    1959-07-01

    The report describes a pile designed to measure the absorption of fuel slugs. The pile is of graphite and comprises a central section composed of uranium rods in a regular lattice. RaBe sources and BF{sub 3} counters are situated on either side of the center. A given uranium charge is compared with a specimen charge of about 560 kg, and the difference in absorption between the two noted. The sensitivity of the equipment will detect absorption variations of about a few ppm boron (10{sup -6} boron per gr. of uranium) or better. (author) [French] Nous decrivons un dispositif permettant de mesurer l'absorption des elements combustibles d'une pile. Ce dispositif est constitue par un empilement de graphite dont la region centrale est formee par un reseau regulier de barres d'uranium. Des sources de RaBe et des compteurs a BF{sub 3} sont places de part et d'autre de cette region. En comparant un chargement d'uranium a un chargement etalon d'environ 560 kg, on peut determiner la difference d'absorption entre ces deux chargements. La sensibilite permettrait de deceler une variation d'absorption de l'ordre du ppm de bore (10{sup -6} g de bore par gramme d'uranium) et peut-etre mieux. (auteur)

  3. Electronic properties of an organic molecule within MCM-41 host: a spectroscopic and theoretical study toward elucidating the variation in band gaps of the guest species

    CERN Document Server

    Zhang, L Z; Tang Guo Qing; Liao Dai Zhen

    2003-01-01

    An organic molecule salicylidene-1,2-ethanediamine 1, has been encapsulated in the nanocavities of MCM-41 and this nanocomposite material has been investigated by X-ray diffraction, absorption and emission spectroscopy. Results from the spectroscopic measurements show that the bathochromic shift of the 0-0 transitions is correlated with the reduction of the HOMO-LUMO band gap accompanying by the energy changes of the frontier orbitals. Theoretical studies indicate that the energy levels of HOMO and LUMO increase when 1 is confined, and the HOMO is more sensitive than the LUMO.

  4. 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.

  5. Infrared absorption studies of the annealing of irradiated diamonds

    International Nuclear Information System (INIS)

    Woods, G.S.

    1984-01-01

    Natural (types Ia and IIa) and synthetic (type Ib) diamonds have been irradiated with energetic electrons and neutrons and then heated at temperatures up to 1400 deg C. Attendant changes in the infrared absorption spectra, especially above the Raman frequency (1332 cm -1 ), have been monitored. The most prominent absorption to develop in the infrared region proper, on annealing both type Ia and type Ib specimens, whether electron- or neutron-irradiated is the H1a line at 1450 cm -1 . Measurements taken of neutron-irradiated type Ia specimens show that the strength of this line is specimen-dependent, and that it is a linear function of radiation dose. Isochronal annealing studies show that the onset of the line occurs during heating at 250 deg C for type Ia specimens and at 650 deg C for type Ib specimens. The absorption begins to weaken during heating at 1100 deg C, but it is very persistent, surviving an anneal of 4 hours at 1400 deg C, albeit with diminished intensity. Three other weaker lines at 1438, 1358 and 1355 cm -1 develop with the 1450 cm -1 line, but differ from it and from each other in subsequent annealing behaviour. Other lines were observed; these are reported and discussed. (author)

  6. Virgin and recycled engine oil differentiation: a spectroscopic study.

    Science.gov (United States)

    Al-Ghouti, Mohammad A; Al-Atoum, Lina

    2009-01-01

    As a result of the changes that occur during their use, used engine oils tend to differ in chemical and physical composition from a virgin oil. In general recycled oils have: much higher water and sediment levels than virgin oil; relatively higher concentrations of organic compounds (oxidation products); and relatively higher levels of metals such as Fe, Cd, Cr, Pb, etc. Therefore, the aim of this work was to investigate, assess and to observe, by means of the physical and the chemical properties of the oils, atomic absorption (AA), inductive couple plasma (ICP) and Fourier transform infrared (FTIR) analyses the extent of the differences occurring between the virgin and recycled oil. In important part of this work was also the development of analytical techniques based on the use of FTIR spectroscopy; in relation to the rapid analysis of lubricants; in particular for the differentiation of virgin and recycled oil. The results obtained were expected to be useful for differentiation purposes, providing information on whether the metal concentrations and oxidation products could be an appropriate feature for differentiating a particular oil sample from the others. This work is categorized into a two-step procedure. Firstly, an evaluation of a typical FTIR spectrum of an engine oil sample (mono- and multigrade) is presented. The broad feature centered at 1716 cm(-1) is due to the presence of carbonyl containing degradation products of oil. A band observed at 1732, 1169, 1154 and 1270 cm(-1) assigned to the polymethacrylate stretching vibrations, allows the determination of viscosity modifier and pour point depressant additives. The observed differences in the specific spectral bands (1732, 1169, 1154 and 1270 and 1716 cm(-1)) are investigated and discussed. Secondly, an analytical technique for the measurement of the levels of the wear metals is also applied.

  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. 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.

  11. 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.

  12. 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)

  13. 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

  14. 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

  15. Motion of Br2 molecules in clathrate cages. A computational study of the dynamic effects on its spectroscopic behavior.

    Science.gov (United States)

    Bernal-Uruchurtu, M I; Janda, Kenneth C; Hernández-Lamoneda, R

    2015-01-22

    This work looks into the spectroscopic behavior of bromine molecules trapped in clathrate cages combining different methodologies. We developed a semiempirical quantum mechanical model to incorporate through molecular dynamics trajectories, the effect movement of bromine molecules in clathrate cages has on its absorption spectra. A simple electrostatic model simulating the cage environment around bromine predicts a blue shift in the spectra, in good agreement with the experimental evidence.

  16. 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

  17. Studies on Steam Absorption Chillers Performance at a Cogeneration Plant

    Directory of Open Access Journals (Sweden)

    Abd Majid Mohd Amin

    2014-07-01

    Full Text Available Absorption chillers at cogeneration plants generate chilled water using steam supplied by heat recovery steam generators. The chillers can be of either single-effect or double effect configuration and the coefficient of performance (COP depends on the selection made. The COP varies from 0.7 to 1.2 depending on the types of chillers. Single effect chillers normally have COP in the range of 0.68 to 0.79. Double effect chillers COP are higher and can reach 1.2. However due to factors such as inappropriate operations and maintenance practices, COP could drop over a period of time. In this work the performances of double effect steam absorption chillers at a cogeneration plant were studied. The study revealed that during the period of eleven years of operation the COP of the chillers deteriorated from 1.25 to 0.6. Regression models on the operation data indicated that the state of deterioration was projected to persist. Hence, it would be recommended that the chillers be considered for replacement since they had already undergone a series of costly repairs.

  18. 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

  19. 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

  20. 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.

  1. 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

  2. SPECTROSCOPIC STUDIES OF MATERIALS FOR ELECTROCHEMICAL ENERGY STORAGE

    Energy Technology Data Exchange (ETDEWEB)

    Greenbaum, Steven G.

    2014-03-01

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

  3. 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.

  4. Studies on the radiation absorption characteristics of various rocks

    International Nuclear Information System (INIS)

    Rahman, K.N.; Abdullah, S.A.; Gazzaz, M.A.

    1984-05-01

    Radiation absorption characteristics of nine different rocks, namely, ferrugenous quartz, metabasalt, larvikite, coarse grained diorite, coarse grained granite, coarse grained alkali granite, marble, quartz mica schist, and metamorphosed rock are studied. The rocks were collected from Jeddah, Makkah, Mina and Taif areas. Special attention was given on the availability, compactness, physical formation and uniform composition in selecting the rocks. The rocks were identified by optical method and their elemental composition determined by chemical analysis. The data were used to calculate the effective atomic numbers, half value layers mass and linear attenuation coefficients. The half value layers and the linear attenuation coefficientsof these rocks were determined experimentally using Am-241, Cs-137,and Co-60 sources. The results are compared with those obtained by theoretical calculations and agrre within 10%. Most of the rocks show much higher radiation attenuation characteristics than the standard concrete. Rocks containing higher percentage of Fe, Ca, Ti, and Mn show much higher radiation absorption characteristics than concrete. Only granites are found to be almost equivalent to concrete. 12 Ref

  5. Absorption study of pentachlorophenol in persons working with wood preservatives

    Energy Technology Data Exchange (ETDEWEB)

    Jones, R.D.; Winter, D.P.; Cooper, A.J.

    1986-05-01

    Plasma and urinary pentachlorophenol (PCP) was measured in 209 workers who had occupational exposure to wood preservatives containing this compound and 101 workers not exposed occupationally to PCP. Workers were examined for chloracne and blood concentrations of bilirubin, gamma-glutamyltransferase (GGT), cholesterol and high-density lipoproteins (HDL) were determined. All the occupationally exposed groups showed evidence of PCP absorption; highest mean concentrations were found in remedial timber-treatment operatives (6.0 mmol/l for plasma and 274 nmol/mmol of creatinine for urine). Timber-yard workers also showed substantial evidence of absorption (mean plasma concentration 4.8 mmol/l). Persons formulating PCP-containing wood preservatives had the lowest concentrations of any exposed group sampled (mean plasma concentration 1.3 mmol/l, mean urinary concentration 39.6 nmol/mmol of creatinine). The occupational groups studied were not standardized for factors known to affect bilirubin, GGT, cholesterol and HDL. The inference that can be drawn from the results of these measurements is therefore limited. There was, however, no evidence of any disadvantageous effect of PCP on health as measured by these parameters. No overt case of chloracne was found.

  6. 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.

  7. 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.

  8. 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.

  9. 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.)

  10. 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.

  11. 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 ...

  12. 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)

  13. 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,

  14. 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 ...

  15. 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.

  16. 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 ...

  17. 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.

  18. 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)

  19. 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)

  20. 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 ...

  1. 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)

  2. 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.

  3. 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

  4. Electronic structure of titania aerogels: Soft x-ray absorption study

    International Nuclear Information System (INIS)

    Kucheyev, S.O.; Van Buuren, T.V.; Baumann, T.F.; Satcher, J.H.; Willey, T.M.; Muelenberg, R.W.; Felter, T.E.; Poco, J.E.; Gammon, S.A.; Terminello, L.J.

    2004-01-01

    Full text: Titania aerogels - a somewhat extreme form of nanoporous TiO 2 - are open-cell solid foams derived from highly crosslinked gels by drying them under supercritical conditions. In this presentation, the unoccupied electronic states of TiO 2 aerogels are studied by soft x-ray absorption near-edge structure (XANES) spectroscopy. High-resolution O K-edge and Ti L 2,3 -edge XANES spectra of aerogels are compared with those of rutile, anatase, and unrelaxed amorphous phases of full- density TiO 2 . Results show that all the main spectroscopic features of aerogels, reflecting the element-specific partial density of empty electronic states and correlation effects, can be attributed to the absence of long-range order in stoichiometric amorphous TiO 2 . Based on these results, we discuss the effects of short- and long-range order on the electronic structure of TiO 2 . This work was performed under the auspices of the U.S. Department of Energy by the University of California, Lawrence Livermore National Laboratory under Contract No. W-7405-Eng-48

  5. Remote controlled capsules in human drug absorption (HDA) studies.

    Science.gov (United States)

    Wilding, Ian R; Prior, David V

    2003-01-01

    The biopharmaceutical complexity of today's new drug candidates provides significant challenges for pharmaceutical scientists in terms of both candidate selection and optimizing subsequent development strategy. In addition, life cycle management of marketed drugs has become an important income stream for pharmaceutical companies, but the selection of least risk/highest benefit strategies is far from simple. The proactive adoption of human drug absorption (HDA) studies using remote controlled capsules offers the pharmaceutical scientist significant guidance for planning a route through the maze of product development. This review examines the position of HDA studies in drug development, using a variety of case histories and an insightful update on remote controlled capsules to achieve site-specific delivery.

  6. 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)

  7. 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

  8. 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.

  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. 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.

  11. 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)

  12. 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.

  13. 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.

  14. 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

  15. 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.

  16. 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)

  17. 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.

  18. 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.

  19. 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

  20. 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.

  1. 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.

  2. 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)

  3. 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

  4. Theoretical experimental study of the factors that govern the molybdenum absorption signal by means of electro thermic atomic absorption spectroscopy

    International Nuclear Information System (INIS)

    Garaboto Farfan, M. A.

    1996-01-01

    The formation of molybdenum carbides in the atomizer, used in the electro thermic atomic absorption spectroscopy, is responsible for incomplete analyte removal in its analysis. This generates the apparition of the memory effect and little precision in the results. In this work, different variables that could affect the molybdenum absorption sign were investigated, as well as the influence of hydrochloric acid on the memory effect, by means of studies in the different stages: drying, calcination and atomization, and the samples deposition order in molybdenum solutions, either acidified or not acidified [es

  5. 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)

  6. 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)

  7. 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.

  8. 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.

  9. HPLC assisted Raman spectroscopic studies on bladder cancer

    Science.gov (United States)

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

    2015-04-01

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

  10. 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.)

  11. 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.

  12. [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.

  13. 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.

  14. 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.

  15. Structural investigations of LiFePO4 electrodes and in situ studies by Fe X-ray absorption spectroscopy

    International Nuclear Information System (INIS)

    Deb, Aniruddha; Bergmann, Uwe; Cramer, S.P.; Cairns, Elton J.

    2005-01-01

    Fe K-edge X-ray absorption near edge spectroscopy (XANES) and extended X-ray absorption fine structure (EXAFS) have been performed on electrodes containing LiFePO 4 to determine the local atomic and electronic structure and their stability with electrochemical cycling. A versatile electrochemical in situ cell has been constructed for long-term soft and hard X-ray experiments for the structural investigation on battery electrodes during the lithium-insertion/extraction processes. The device is used here for an X-ray absorption spectroscopic study of lithium insertion/extraction in a LiFePO 4 electrode, where the electrode contained about 7.7 mg of LiFePO 4 on a 20 μm thick Al-foil. Fe K-edge X-ray absorption near edge spectroscopy (XANES) and extended X-ray absorption fine structure (EXAFS) have been performed on this electrode to determine the local atomic and electronic structure and their stability with electrochemical cycling. The initial state (LiFePO 4 ) showed iron to be in the Fe 2+ state corresponding to the initial state (0.0 mAh) of the cell, whereas in the delithiated state (FePO 4 ) iron was found to be in the Fe 3+ state corresponding to the final charged state (3 mAh). XANES region of the XAS spectra revealed a high spin configuration for the two states (Fe (II), d 6 and Fe (III), d 5 ). The results confirm that the olivine structure of the LiFePO 4 and FePO 4 is retained by the electrodes in agreement with the XRD observations reported previously. These results confirm that LiFePO 4 cathode material retains good structural short-range order leading to superior cycling capability

  16. 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.

  17. 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.

  18. 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.

  19. 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

  20. Picosecond transient absorption study of photodissociated carboxy hemoglobin and myoglobin

    International Nuclear Information System (INIS)

    Janes, S.M.; Dalickas, G.A.; Eaton, W.A.; Hochstrasser, R.M.

    1988-01-01

    The optical transient absorption spectra at 30 ps and 6.5 ns after photolysis are compared for both carboxy hemoglobin (HbCO) and carboxy myoglobin (MbCO). Both 355- and 532-nm excitation pulses were used. In all cases the shapes of the optical difference spectra thus generated are stationary over the complete time-scale studied. The photolysis spectra for MbCO are not significantly different from the equilibrium difference spectra generated on the same picosecond spectrometer when measured to an accuracy of +/- 0.5 nm. In addition, spectral parameters for delegated HbCO generated on the same spectrometer but detected by two different techniques, either by a Vidicon detector or point by point with photomultiplier tubes, are reported; the results are different from some of the previously reported picosecond experiments

  1. Studying energy absorption in tapered thick walled tubes

    Directory of Open Access Journals (Sweden)

    P. Hosseini Tehrani

    Full Text Available In many engineering structures different energy absorption systems may be used to improve crashworthiness capability of the system and to control damages that may occur in a system during an accident. Therefore, extensive research has been done on the energy-absorbing cells. In this paper, energy absorption in tapered thick walled tubes has been investigated. As a practical case, studies have been focused on the crush element of Siemens ER24PC locomotive. To investigate performance of this part at collision time, it has been modeled in Abaqus software and its collision characteristics have been evaluated. Considering that the crash element is folded at time of collision, an analytical approach has been presented for calculation of instantaneous folding force under axial load. Basis of this method is definition and analysis of main folding mechanism and calculation of average folding force. This method has been used for validation of the results of numerical solution. Since sheet thickness of the crash element is high and may be ruptured at time of collision, some damage models have been used for numerical simulations. One of the three damage models used in this paper is available in the software and coding has been done for two other damage models and desirable damage model has been specified by comparing results of numerical solution with results of laboratory test. In addition, authenticity of the desirable damage model has been studied through ECE R 66 standard. To improve crashworthiness characteristic some attempts, such as use of metal foam and creation of trigger in suitable situations to reduce maximum force resulting from collision, have been performed. Finally though different simulation optimal crush element has been introduced and its performance and efficiency have been evaluated.

  2. 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.

  3. 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}.

  4. 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 .

  5. 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.

  6. Higher-order interactions in molecular collisions studied by a novel laser spectroscopic method

    International Nuclear Information System (INIS)

    Kajita, M.; Tachikawa, M.; Shimizu, T.

    1986-01-01

    This is the first systematic experiment to study the characteristics of the dipole-quadrupole and dipole-induced dipole interactions as well as the dipole-dipole interaction. The authors developed a new method to measure the relaxation rate constant of a weak IR transition. The absorption cell is introduced inside the CO/sub 2/ laser cavity to improve sensitivity. The transient oscillation superimposed on the cw laser output is observed when the Stark pulse is applied to the absorbing molecules. The absorption increases when the better coincidence between the laser and absorption lines is obtained by application of the Stark voltage. The absorption decreases for a larger Stark voltage. The sign of the signal depends on whether the absorption intensity increases or decreases due to the Stark field. Since pressure broadening modifies the absorption line shape, the sign of the signal changes when the pressure is increased. The relaxation rate constant can be determined by observing the sign of the signal. The experiment is performed with the frequency coincidence between the CH/sub 3/CN ν/sub 7//sup r/ R(6.6) line and the CO/sub 2/ laser 9.4-μm R(22) line. The relaxation rate constants against various foreign gas molecules (polar molecules, nonpolar linear molecules, and spherical atoms and molecules) have been determined

  7. Bio-precipitation of uranium by two bacterial isolates recovered from extreme environments as estimated by potentiometric titration, TEM and X-ray absorption spectroscopic analyses.

    Science.gov (United States)

    Merroun, Mohamed L; Nedelkova, Marta; Ojeda, Jesus J; Reitz, Thomas; Fernández, Margarita López; Arias, José M; Romero-González, María; Selenska-Pobell, Sonja

    2011-12-15

    This work describes the mechanisms of uranium biomineralization at acidic conditions by Bacillus sphaericus JG-7B and Sphingomonas sp. S15-S1 both recovered from extreme environments. The U-bacterial interaction experiments were performed at low pH values (2.0-4.5) where the uranium aqueous speciation is dominated by highly mobile uranyl ions. X-ray absorption spectroscopy (XAS) showed that the cells of the studied strains precipitated uranium at pH 3.0 and 4.5 as a uranium phosphate mineral phase belonging to the meta-autunite group. Transmission electron microscopic (TEM) analyses showed strain-specific localization of the uranium precipitates. In the case of B. sphaericus JG-7B, the U(VI) precipitate was bound to the cell wall. Whereas for Sphingomonas sp. S15-S1, the U(VI) precipitates were observed both on the cell surface and intracellularly. The observed U(VI) biomineralization was associated with the activity of indigenous acid phosphatase detected at these pH values in the absence of an organic phosphate substrate. The biomineralization of uranium was not observed at pH 2.0, and U(VI) formed complexes with organophosphate ligands from the cells. This study increases the number of bacterial strains that have been demonstrated to precipitate uranium phosphates at acidic conditions via the activity of acid phosphatase. Copyright © 2011 Elsevier B.V. All rights reserved.

  8. Vibrational spectroscopic and gravimetric study of some Hofmann-CBA-Type Host and host-guest compounds

    International Nuclear Information System (INIS)

    Aytekin, M.A.

    2005-01-01

    In this study, similar to Hofmann type M(C 4 H 7 NH 2 ) 2 Ni(CN) 4 (M=Ni or Co) host and M(C 4 H 7 NH 2 ) 2 Ni(CN) 4 .nG (M=Ni or Co; G=benzene, 1,2-, 1,3-dichlorobenzene; n=the number of guest) hostguest compounds were obtained chemically. The infrared spectra of these compounds were recorded with FT-IR spectrometer in the spectroscopic region of 4000cm-1-400cm-1. From these spectra the vibrational wave numbers of ligand molecule, Ni(CN) 4 2 - ion and guest molecules were determined. The absorption and the liberation processes of the guest molecules in the host compounds were examined at room temperature by gravimetric method. Otherwise, it was seen that the molecular structure was supported by making instrumental analysis of host and some host-guest compounds. By analysing the structures of host and host-guest compounds were found to be similar to those of Hofmann type compounds, ligand molecule cyclobutylamine were coordinated to M metal atom from cyclobutylamine's nitrogen atom, the guest molecules were imprisoned in the structural cavities between the sheets

  9. 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.

  10. 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.

  11. 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.

  12. Errors in spectroscopic measurements of SO2 due to nonexponential absorption of laser radiation, with application to the remote monitoring of atmospheric pollutants

    International Nuclear Information System (INIS)

    Brassington, D.J.; Moncrieff, T.M.; Felton, R.C.; Jolliffe, B.W.; Marx, B.R.; Rowley, W.R.C.; Woods, P.T.

    1984-01-01

    Methods of measuring the concentration of atmospheric pollutants by laser absorption spectroscopy, such as differential absorption lidar (DIAL) and integrated long-path techniques, all rely on the validity of Beer's exponential absorption law. It is shown here that departures from this law occur if the probing laser has a bandwidth larger than the wavelength scale of structure in the absorption spectrum of the pollutant. A comprehensive experimental and theoretical treatment of the errors resulting from these departures is presented for the particular case of SO 2 monitoring at approx.300 nm. It is shown that the largest error occurs where the initial calibration measurement of absorption cross section is made at low pressure, in which case errors in excess of 5% in the cross section could occur for laser bandwidths >0.01 nm. Atmospheric measurements by DIAL or long-path methods are in most cases affected less, because pressure broadening smears the spectral structure, but when measuring high concentrations errors can exceed 5%

  13. 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.

  14. 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)

  15. Comparative study of five varieties of spodumene through optical absorption

    International Nuclear Information System (INIS)

    Fujii, A.T.; Isotani, S.

    1983-11-01

    A comparative study of five varieties of spodumene crystals from Brazil through optical absorption spectroscopy, classified according to the colours lylac, colourless I, colourless II, yellow and green is reported. This series shows a consistent increase of the [Fe]/[Mn] ratio. The principal bands in the yellow sample are at 7,000 and 9,000 cm -1 , and in the green sample besides these bands a band at 16,000 cm -1 is observed. In lylac, colourless I and colourless II samples, the principal bands are at 18,000 cm -1 and when irradiated two new bands appears at 15,700 cm -1 (E perpendicular to c) and 11,000 cm -1 (K perpendicular to c). It is suggested that in green and yellow samples the bands are due to Fe 2+ (at 7,000 cm -1 and 9,000 cm -1 ) and due to Fe 2+ - Fe 3+ charge transfer (at 16,000 cm -1 ). In lylac and colourless I samples the model for Mn 3+ at two different sites is applied. The colourless II corresponds to the case in which Mn 3+ is at one site alone, being prohibited from occupying the second site due to higher Fe concentration. (Author) [pt

  16. A Study of CO2 Absorption Using Jet Bubble Column

    Directory of Open Access Journals (Sweden)

    Setiadi Setiadi

    2010-10-01

    Full Text Available The phenomenon of plunging jet gas-liquid contact occurs quite often in nature, it's momentum carries small air bubbles with it into the reactor medium. The momentum of the liquid stream can be sufficient to carry small bubbles completely to the bottom of the vessel. A stream of liquid falling toward a level surface of that liquid will pull the surrounding air along with it. It will indent the surface of the liquid to form a trumpet-like shape. If the velocity of the stream is high enough, air bubbles will be pulled down, i.e. entrained into the liquid. This happens for two main reasons: air that is trapped between the edge of the falling stream and the trumpet-shaped surface profile and is carried below the surface. This study investigates the potential of a vertical liquid plunging jet for a pollutant contained gas absorption technique. The absorber consists of liquid jet and gas bubble dispersed phase. The effects of operating variables such as liquid flowrate, nozzle diameter, separator pressure, etc. on gas entrainment and holdup were investigated. The mass transfer of the system is governed by the hydrodynamics of the system. Therefore a clear and precise understanding of the above is necessary : to characterize liquid and gas flow within the system, 2. Variation in velocity of the jet with the use of different nozzle diameters and flow rates, 3. Relationship between the liquid and entrained airflow rate, 4. Gas entrainment rate and gas void fraction.

  17. Use of a standard meal to study iron absorption in humans

    International Nuclear Information System (INIS)

    Reddy, M.B.; Cook, J.D.

    1994-01-01

    Iron absorption varies widely between subjects and groups of subjects because of differences in iron status which markedly influence iron assimilation from the gastrointestinal tract. A small dose of isotopically labelled inorganic iron termed the reference dose (3 mg iron as FeSO 4 ) has been used extensively during the past two decades to standardize food iron absorption in human subjects and thereby eliminate the effect of differences in iron status. Recent studies from this laboratory have shown that because of the high variability of absorption from the reference dose, nonheme iron absorption from a standardized meal provides a more reliable means of standardizing absorption from regional diets. We therefore performed initial studies with a rice based meal but we found a relatively high variation in absorption from 2.0 to 4.7% that presumably reflects differences in the phytate content of rice fours. We then undertook the evaluation of meals prepared with farina, a wheat product that is available in most regions of the world. In six different studies from a farina based meal, iron absorption ranged from 3.4 to 6.5%. Nonheme iron absorption from the farina meal when evaluated in separate laboratories extensively engaged in human studies of iron absorption, ranged from 5.1 to 10.8% but when related to the FeSO 4 dose, a more consistent ratio between 0.21 to 0.26 was observed with the exception of one laboratory where a very low absorption of 1.1.% was observed. Percentage absorption from the farina based meal decreased when the iron content of the meal was increased and showed the expected facilitation of absorption when increasing amounts of ascorbic acid were added. By reducing variability and measuring iron absorption from food rather than inorganic iron, we believe that the use of this standard meal will facilitate comparison of iron absorption data obtained in laboratories throughout the world. 4 refs, 2 tabs

  18. Bio-precipitation of uranium by two bacterial isolates recovered from extreme environments as estimated by potentiometric titration, TEM and X-ray absorption spectroscopic analyses

    Energy Technology Data Exchange (ETDEWEB)

    Merroun, Mohamed L., E-mail: merroun@ugr.es [Institute of Radiochemistry, Helmholtz Centre Dresden-Rossendorf, Dresden (Germany); Departamento de Microbiologia, Universidad de Granada, Campus Fuentenueva s/n 18071, Granada (Spain); Nedelkova, Marta [Institute of Radiochemistry, Helmholtz Centre Dresden-Rossendorf, Dresden (Germany); Ojeda, Jesus J. [Cell-Mineral Interface Research Programme, Kroto Research Institute, University of Sheffield, Broad Lane, Sheffield S3 7HQ (United Kingdom); Experimental Techniques Centre, Brunel University, Uxbridge, Middlesex UB8 3PH (United Kingdom); Reitz, Thomas [Institute of Radiochemistry, Helmholtz Centre Dresden-Rossendorf, Dresden (Germany); Fernandez, Margarita Lopez; Arias, Jose M. [Departamento de Microbiologia, Universidad de Granada, Campus Fuentenueva s/n 18071, Granada (Spain); Romero-Gonzalez, Maria [Cell-Mineral Interface Research Programme, Kroto Research Institute, University of Sheffield, Broad Lane, Sheffield S3 7HQ (United Kingdom); Selenska-Pobell, Sonja [Institute of Radiochemistry, Helmholtz Centre Dresden-Rossendorf, Dresden (Germany)

    2011-12-15

    Highlights: Black-Right-Pointing-Pointer Precipitation of uranium as U phosphates by natural bacterial isolates. Black-Right-Pointing-Pointer The uranium biomineralization involves the activity of acidic phosphatase. Black-Right-Pointing-Pointer Uranium bioremediation could be achieved via the biomineralization of U(VI) in phosphate minerals. - Abstract: This work describes the mechanisms of uranium biomineralization at acidic conditions by Bacillus sphaericus JG-7B and Sphingomonas sp. S15-S1 both recovered from extreme environments. The U-bacterial interaction experiments were performed at low pH values (2.0-4.5) where the uranium aqueous speciation is dominated by highly mobile uranyl ions. X-ray absorption spectroscopy (XAS) showed that the cells of the studied strains precipitated uranium at pH 3.0 and 4.5 as a uranium phosphate mineral phase belonging to the meta-autunite group. Transmission electron microscopic (TEM) analyses showed strain-specific localization of the uranium precipitates. In the case of B. sphaericus JG-7B, the U(VI) precipitate was bound to the cell wall. Whereas for Sphingomonas sp. S15-S1, the U(VI) precipitates were observed both on the cell surface and intracellularly. The observed U(VI) biomineralization was associated with the activity of indigenous acid phosphatase detected at these pH values in the absence of an organic phosphate substrate. The biomineralization of uranium was not observed at pH 2.0, and U(VI) formed complexes with organophosphate ligands from the cells. This study increases the number of bacterial strains that have been demonstrated to precipitate uranium phosphates at acidic conditions via the activity of acid phosphatase.

  19. Matrix isolation spectroscopic studies of the radical ions of 2,5-diphenyloxazole (Preprint No. RC-15)

    International Nuclear Information System (INIS)

    Wani, A.M.

    1988-02-01

    The radical ions of 2,5-diphenyloxazole (PPO) produced upon γ-irradiation were studied at 77 K in organic glasses by optical absorption spectroscopy. The dependence of absorption spectra on the nature of the matrix, electron and hole scavengers is interpretted and the absorption bands are assigned to the anionic and cationic radical species of PPO. (author). 6 refs

  20. X-ray absorption spectroscopy: EXAFS and XANES - A versatile tool to study the atomic and electronic structure of materials

    International Nuclear Information System (INIS)

    Alp, E.E.; Mini, S.M.; Ramanathan, M.

    1990-01-01

    X-ray absorption spectroscopy (XAS) had been an essential tool to gather spectroscopic information about atomic energy level structure in the early decades of this century. The correct interpretation of the oscillatory structure in the x-ray absorption cross-section above the absorption edge has transformed XAS from a spectroscopic tool to a structural technique. EXAFS (Extended X-ray Absorption Fine Structure) yields information about the interatomic distances, near neighbor coordination numbers, and lattice dynamics. XANES (X-ray Absorption Near Edge Structure), on the other hand, gives information about the valence state, energy bandwidth and bond angles. Today, there are about 50 experimental stations in various synchrotrons around the world dedicated to collecting x-ray absorption data from the bulk and surfaces of solids and liquids. In this chapter, they will give the basic principles of XAS, explain the information content of essentially two different aspects of the absorption process leading to EXAFS and XANES, and discuss the source and sample limitations

  1. 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.

  2. 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.

  3. 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.

  4. 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.

  5. Zinc absorption study using an enriched stable isotope (70Zn)

    International Nuclear Information System (INIS)

    Li Gongpan.

    1990-04-01

    A weaning food from fermented soybean was prepared for increasing the bioavailability of zinc. The zinc absorption was compared with that of a weaning food from non-fermented soybean and normal staple food. A stable isotope tracer technique ( 70 Zn) and neutron activation were used for determining the absorption of zinc. Nine children aged 7 to 18 months were tested. Zinc bioavailability of weaning food from fermented soybean is higher than that of normal weaning food. The weight increment and zinc nutrition of children having weaning food from fermented soybean are improved by this diet. 5 tabs

  6. 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.

  7. 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.

  8. A novel multiplex absorption spectrometer for time-resolved studies

    Science.gov (United States)

    Lewis, Thomas; Heard, Dwayne E.; Blitz, Mark A.

    2018-02-01

    A Time-Resolved Ultraviolet/Visible (UV/Vis) Absorption Spectrometer (TRUVAS) has been developed that can simultaneously monitor absorption at all wavelengths between 200 and 800 nm with millisecond time resolution. A pulsed photolysis laser (KrF 248 nm) is used to initiate chemical reactions that create the target species. The absorption signals from these species evolve as the composition of the gas in the photolysis region changes over time. The instrument can operate at pressures over the range ˜10-800 Torr and can measure time-resolved absorbances systems (in particular the Herriott cell), there are fundamental differences, most notably the ability to adjust each mirror to maximise the overlap between the probe beam and the photolysis laser. Another feature which aids the sensitivity and versatility of the system is the use of 2 high-throughput spectrographs coupled with sensitive line-array CCDs, which can measure absorbance from ˜200 to 800 nm simultaneously. The capability of the instrument is demonstrated via measurements of the absorption spectrum of the peroxy radical, HOCH2CH2O2, and its self-reaction kinetics.

  9. Microwave absorption studies of MgB2 superconductor

    Indian Academy of Sciences (India)

    band (9–. 10 GHz) spectrometer. Both polycrystalline pellet and single-grain MgB2, having nearly the same Tc (∼ 39 K) and same size (3×2×1 mm3), were used in the present investigations. Low field modulated microwave absorption signals ...

  10. Effect of Co and O defects on ferromagnetism in Co-doped ZnO: An X-ray absorption spectroscopic investigation

    Science.gov (United States)

    Singhal, Rishi K.; Jakhar, Narendra; Samariya, A.; Dolia, S. N.; Kumar, Sudhish

    2018-02-01

    Understanding of origin of ferromagnetism in dilute magnetic oxides (DMO's) has become one of the most challenging research problems in condensed matter physics. Here we are reporting a detailed study of magnetic properties and electronic structure of two 5% Co-doped ZnO samples (the as-prepared sample Zn0.95Co0.05O and the hydrogenated sample Zn0.95Co0.05O:H). The as-prepared sample is found to be paramagnetic while through hydrogenation, we observed inducement of remarkable ferromagnetism in it. The H-mediated magnetic transition is accompanied by electronic structure modifications with no structural deviations. To get in-depth information into electronic structure correlations of the observed ferromagnetism, we have investigated their electronic properties in detail. For this purpose, we have employed the site-selective and element-sensitive X-ray-absorption spectroscopy (XAS) in the vicinity of the Cobalt L2,3 edge, the oxygen K edge, and the Zinc L3 edge using synchrotron radiation. The Co L2,3 edge spectra clearly show that Co dopants reside at the Zn sites for both these samples and that they are tetrahedrally coordinated with the ligand O atoms. Very minor changes are observed in the Zn L3 edge spectra. However, the O 1s edge spectra display dominant additional components in the ferromagnetic hydrogenated sample Zn0.95Co0.05O:H, not observed in the as-prepared non-magnetic sample Zn0.95Co0.05O. We conclude that the observed spectral features can be attributed to the presence of O vacancies and the hybridization of Co 3d states with O 2p vacancy states. These two factors together are likely to play important role in inducement of ferromagnetic ordering in this Co-doped ZnO system. However, which of these two weighs more in this mechanism, cannot be pinpointed and more studies are required in this regard.

  11. 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.

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2014-01-10

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

  13. 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.

  14. 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.

  15. 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

  16. 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.

  17. 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.

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

    Science.gov (United States)

    Frausto-Reyes, C.; Casillas-Peñuelas, R.; Quintanar-Stephano, 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.

  19. 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.

  20. Photo absorption studies of polyatomic molecules using Indus 1 synchrotron radiation source

    International Nuclear Information System (INIS)

    Saraswathy, P.; Sunanda, K.; Aparna, S.; Rajashekar, B.N.; Das, N.C.

    2004-06-01

    The Photophysics beamline is a medium resolution beamline designed for carrying out photo absorption and fluorescence experiments using the synchrotron radiation source Indus-l. This beamline has been commissioned recently and is in operation. An experimental setup for gas phase absorption studies has been developed and installed. Absorption spectra of a few polyatomicmolecules viz. benzene, ammonia, carbon disulphide and acetone were recorded in the wavelength region 1500 -3000 A. The results from this study indicated the satisfactory performance of the beam line as well as the experimental setup. Details of the first set of absorption experiments carried out are discussed in this report. (author)

  1. Continued studies of the gastrointestinal absorption of plutonium by rodents

    International Nuclear Information System (INIS)

    Larsen, R.P.; Bhattacharyya, M.H.; Oldham, R.D.; Moretti, E.S.; Spaletto, M.I.

    1982-01-01

    In the mouse the gastrointestinal absorption of hexavalent plutonium (the form present in chlorinated drinking water) is (1) a factor of about ten lower in the fed animal than in the fasted one (0.015 vs 0.15%), (2) independent of plutonium concentration over a range that broadly brackets the MPC for plutonium in drinking water, and (3) independent of the time of day the solution is administered to fasted animals. Other factors related to the determination of G.I. absorption which have been investigated are: (1) the adsorption of plutonium onto teeth of animals during both gavage and ad libitum administrations, (2) the formation of polymeric tetravalent plutonium during and subsequent to solution preparation, and (3) the relationship between the metabolic behavior of plutonium solutions, administered both intragastrically and intravenously, and their ultrafilterability

  2. Study on hydrogen absorption/desorption properties of uranium alloys

    Energy Technology Data Exchange (ETDEWEB)

    Ito, Hiroshi; Yamaguchi, Kenji; Yamawaki, Michio [Tokyo Univ., Tokai, Ibaraki (Japan). Nuclear Engineering Research Lab.

    1996-10-01

    Hydrogen absorption/desorption properties of two U-Mn intermetallic compounds, U{sub 6}Mn and UMn{sub 2}, were investigated. U{sub 6}Mn absorbed hydrogen and the hydrogen desorption pressure of U{sub 6}Mn obtained from this experiment was higher than that of U, which was considered to be the effect of alloying, whereas UMn{sub 2} was not observed to absorb hydrogen up to 50 atm at room temperature. (author)

  3. Optical absorption and electron spin resonance studies of Cu in ...

    Indian Academy of Sciences (India)

    Unknown

    Na2O–50B2O3–10As2O3 glasses. In this paper, we report the ESR and optical absorption spectra of Cu2+ ions in xLi2O–(40 – x)Na2O–50B2O3–. 10As2O3 glasses. The values of x were adjusted so that the compositional parameter defined as ...

  4. 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.

  5. 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.

  6. Studies on the red absorption band of chlorophyll a in vivo

    NARCIS (Netherlands)

    Thomas, J.B.; Kleinen Hammans, J.W.; Arnolds, W.J.

    1965-01-01

    It was studied whether certain earlier observed weak shoulders on the red absorption band of chlorophyll a in vivo might represent anomalies due to overlap of absorption bands. The results are suggested of the fact that no such anomalies occur. It is therefore concluded that the present study

  7. Nickel complexes of o-amidochalcogenophenolate(2-)/o-iminochalcogenobenzosemiquinonate(1-) pi-radical: synthesis, structures, electron spin resonance, and x-ray absorption spectroscopic evidence.

    Science.gov (United States)

    Hsieh, Chung-Hung; Hsu, I-Jui; Lee, Chien-Ming; Ke, Shyue-Chu; Wang, Tze-Yuan; Lee, Gene-Hsiang; Wang, Yu; Chen, Jin-Ming; Lee, Jyh-Fu; Liaw, Wen-Feng

    2003-06-16

    The preparation of complexes trans-[Ni(-SeC(6)H(4)-o-NH-)(2)](-) (1), cis-[Ni(-TeC(6)H(4)-o-NH-)(2)](-) (2), trans-[Ni(-SC(6)H(4)-o-NH-)(2)](-) (3), and [Ni(-SC(6)H(4)-o-S-)(2)](-) (4) by oxidative addition of 2-aminophenyl dichalcogenides to anionic [Ni(CO)(SePh)(3)](-) proves to be a successful approach in this direction. The cis arrangement of the two tellurium atoms in complex 2 is attributed to the intramolecular Te.Te contact interaction (Te.Te contact distance of 3.455 A). The UV-vis electronic spectra of complexes 1 and 2 exhibit an intense absorption at 936 and 942 nm, respectively, with extinction coefficient epsilon > 10000 L mol(-)(1) cm(-)(1). The observed small g anisotropy, the principal g values at g(1) = 2.036, g(2) = 2.062, and g(3) = 2.120 for 1 and g(1) = 2.021, g(2) = 2.119, and g(3) = 2.250 for 2, respectively, indicates the ligand radical character accompanied by the contribution of the singly occupied d orbital of Ni(III). The X-ray absorption spectra of all four complexes show L(III) peaks at approximately 854.5 and approximately 853.5 eV. This may indicate a variation of contribution of the Ni(II)-Ni(III) valence state. According to the DFT calculation, the unpaired electron of complex 1 and 2 is mainly distributed on the 3d(xz)() orbital of the nickel ion and on the 4p(z)() orbital of selenium (tellurium, 5p(z)()) as well as the 2p(z)() orbital of nitrogen of the ligand. On the basis of X-ray structural data, UV-vis absorption, electron spin resonance, magnetic properties, DFT computation, and X-ray absorption (K- and L-edge) spectroscopy, the monoanionic trans-[Ni(-SeC(6)H(4)-o-NH-)(2)](-) and cis-[Ni(-TeC(6)H(4)-o-NH-)(2)](-) complexes are appositely described as a resonance hybrid form of Ni(III)-bis(o-amidochalcogenophenolato(2-)) and Ni(II)-(o-amidochalcogenophenolato(2-))-(o-iminochalcogenobenzosemiquinonato(1-) pi-radical; i.e., complexes 1 and 2 contain delocalized oxidation levels of the nickel ion and ligands.

  8. Studies on the absorption and excretion of arsenic in test animals

    International Nuclear Information System (INIS)

    Mikulski, J.; Walczak, Z.; Politowski, M.

    1980-01-01

    The partition of arsenous compounds in cats between blood, lymph and urine has been studied by the isotopic method. The rate of poison absorption from the intestinal tract and poison excretion with urine have also been investigated. It was found that arsenic is evenly distributed between blood and lymph, but its concentration in urine is about 100 times larger. The rate of arsenic absorption is very high - the absorption time is of the order of minutes and the absorption is shortly followed by the appearance of arsenic in urine. (author)

  9. Determination of the separation between the soft X-ray K-emission and K-absorption edges in beryllium metal from self-absorption studies

    International Nuclear Information System (INIS)

    Crisp, R.S.

    1979-01-01

    Recent theoretical studies have aroused interest in the phonon broadening of the soft X-ray emission and absorption edges and the shift between them. Using a self-absorption technique a separation of about 0.2 eV is shown to exist between the edges in Be metal. This shift explains the very small self-absorption effects previously observed in Be by Crisp (1977). (Auth.)

  10. Determination of the separation between the soft X-ray K-emission and K-absorption edges in beryllium metal from self-absorption studies

    International Nuclear Information System (INIS)

    Crisp, R.S.

    1979-01-01

    Recent theoretical studies have aroused interest in the phonon broadening of the soft X-ray emission and absorption edges and the shift between them. Using a self-absorption technique a separation of about 0.2 eV is shown to exist between the edges in Be metal. This shift explains the very small self-absorption effects previously observed in Be. (Auth.)

  11. On the limitations of statistical absorption studies with the Sloan Digital Sky Surveys I-III

    Science.gov (United States)

    Lan, Ting-Wen; Ménard, Brice; Baron, Dalya; Johnson, Sean; Poznanski, Dovi; Prochaska, J. Xavier; O'Meara, John M.

    2018-04-01

    We investigate the limitations of statistical absorption measurements with the SDSS optical spectroscopic surveys. We show that changes in the data reduction strategy throughout different data releases have led to a better accuracy at long wavelengths, in particular for sky line subtraction, but a degradation at short wavelengths with the emergence of systematic spectral features with an amplitude of about one percent. We show that these features originate from inaccuracy in the fitting of modeled F-star spectra used for flux calibration. The best-fit models for those stars are found to systematically over-estimate the strength of metal lines and under-estimate that of Lithium. We also identify the existence of artifacts due to masking and interpolation procedures at the wavelengths of the hydrogen Balmer series leading to the existence of artificial Balmer α absorption in all SDSS optical spectra. All these effects occur in the rest-frame of the standard stars and therefore present Galactic longitude variations due to the rotation of the Galaxy. We demonstrate that the detection of certain weak absorption lines reported in the literature are solely due to calibration effects. Finally, we discuss new strategies to mitigate these issues.

  12. Infrared reflection absorption spectroscopy study of radiation-heterogeneous processes in the system of aluminum-hexane

    International Nuclear Information System (INIS)

    Gadzhieva, N.N.; Rimikhanova, A.N.; Garibov, A.A.

    2004-01-01

    Full text: Infrared reflection absorption spectroscopy (IRRAS) was applied to study the regularities of radiation conversion of hexane on the surface of aluminum. The research object was the thin polished aluminum plate by mark of AD-00 with reflection coefficient R=0.8†0.85 in infrared range λ=2.2†15 μ . As adsorbate unsaturated vapors of spectroscopy clear hexane were used. The absorption of hexane (C 2 H 14 ) was being studied manometric at pressures P=(0.1†1.0)·10 2 Pa , what corresponded to monolayer value of 1-10. The samples were irradiated with γ-quanta of 60 Co with D=1.03 Gy·s -1 doze rate. Infrared reflection spectrum when linear-polarized radiation fall on the sample under angle ψ=10 o was measured by spectrophotometer 'Specord 71 JR' in diapason of 4000-650cm -1 at the temperature by mean of special reflecting arrangements. Formation of molecular hydrogen (H 2 ) and other gaseous products of decomposition were controlled by chromotographical and infrared spectroscopical methods. The analysis of hexane infrared absorption spectra after radiation-stimulated adsorption on the surface of aluminum, points out the formation of H-bonded hydrocarbon complex ( ν∼2680cm -1 ) with much loosening of C-H bond (the molecular form of absorption) and the possibility of proceeding dissociative absorption with formation of metal-alkyls (ν∼2880, 2920, 2970 cm -1 ). Probability of the last mentioned process, which proceeds in the most defective centers, increases with increasing of γ-radiation doze. It was established that the radiation processes in hetero system Al-ads.C 6 H 14 accelerate the radiolysis of hexane. At all these the radiation decomposition of hexane in hetero system Al-ads.C 6 H 14 is accompanied by formation the surface hydrides (ν∼1700-2000 cm -1 ), acetylene (ν∼3200-3300 cm -1 ), ethylene (ν∼980 cm -1 ), and also gaseous products of molecular hydrogen decomposition (H 2 ) and hydrocarbons C 1 -C 5 (bands with maxima 770, 790

  13. LaPO4:Eu fluorescent nanorods, synthesis, characterization and spectroscopic studies on interaction with human serum albumin

    Science.gov (United States)

    Guo, Xingjia; Yao, Jie; Liu, Xuehui; Wang, Hongyan; Zhang, Lizhi; Xu, Liping; Hao, Aijun

    2018-06-01

    Eu3+ doped LaPO4 fluorescent nanorods (LaPO4:Eu) was successfully fabricated by a hydrothermal process. The obtained LaPO4:Eu nanorods under the optimal conditions were characterized by means of transmission electron microscopy (TEM), X-ray diffraction (XRD) technique, Fourier transform infrared (FTIR), UV-vis absorption and fluorescence spectroscopy. The nanorods with a length of 50-100 nm and a diameter of about 10 nm, can emit strong red fluorescence upon excitation at 241 nm. The FTIR result confirmed that there are lots of phosphate groups on the surfaces of nanorods. In order to better understand the physiological behavior of nanorods in human body, multiple spectroscopic methods were used to study the interaction between the LaPO4:Eu nanorods and human serum albumin (HSA) in the simulated physiological conditions. The results indicated that the nanorods can effectively quench the intrinsic fluorescence of HSA through a dynamic quenching mode with the association constants of the order of 103 L mol-1. The values of the thermodynamic parameters suggested that the binding of the nanorods to HSA was a spontaneous process and van der Waals forces and hydrogen bonds played a predominant role. The displacement experiments verified that the binding site of nanorods on HSA was mainly located in the hydrophobic pocket of subdomain IIA (site I) of HSA. The binding distance between nanorods and HSA was calculated to be 4.2 nm according to the theory of Förster non-radiation energy transfer. The analysis of synchronous fluorescence, three-dimensional fluorescence (3D) and circular dichroism (CD) spectra indicated that there the addition of LaPO4:Eu nanorods did not caused significant alterations in conformation of HSA secondary structure and the polarity around the amino acid residues.

  14. 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

  15. 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.

  16. 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.)

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2015-11-21

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

  18. 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

  19. 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.

  20. 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.

  1. 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

    The rubidium-covered surface of the semiconducting transition metal dichalcogenide tungsten diselenide (WSe{sub 2}) is examined using photoelectron spectroscopy (PES) and photoemission electron microscopy (PEEM). Adsorbed Rb is known to induce a variety of effects in this system concerning electronic, structural, and mechanical properties. In this work, the surface potential created by charge transfer upon Rb deposition is examined in thermal equilibrium (band bending) and stationary non-equilibrium (surface photovoltage (SPV) effect), which is induced by the absorption of light. It is shown that combined measurements and numerical simulations of the SPV effect as a function of the photon flux can be exploited for the estimation of many material parameters of the system, especially of the unoccupied adsorbate state. Issues of extending a conventional photoelectron spectrometer setup by a secondary light source will be discussed in the context of simulations and calibration measurements. The customization of an existing theoretical model of the SPV effect for the WSe{sub 2}: Rb system is introduced, and a comprehensive validation of the obtained predictions is given in the context of experimental data. In addition, the self-organized formation of Rb domains at room temperature was examined by application of spatially resolved XPS spectroscopy using the PEEM setup at the end station of beamline UE49/PGMa at the BESSY II synchrotron facility. From the obtained results, the arrangement of Rb in surface lattices can be concluded. Furthermore, an X-Ray absorption study of self-organized nanostructure networks, aiming at the chemical characterization, is presented. Based on the interpretation of the examined structures as tension-induced cracks, a statistical approach to analyzing large-scale features was pursued. First accordance with the predictions made by a primitive, mechanical model of crack creation developed here gives gives some evidence for the validity of the

  2. 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

    The rubidium-covered surface of the semiconducting transition metal dichalcogenide tungsten diselenide (WSe 2 ) is examined using photoelectron spectroscopy (PES) and photoemission electron microscopy (PEEM). Adsorbed Rb is known to induce a variety of effects in this system concerning electronic, structural, and mechanical properties. In this work, the surface potential created by charge transfer upon Rb deposition is examined in thermal equilibrium (band bending) and stationary non-equilibrium (surface photovoltage (SPV) effect), which is induced by the absorption of light. It is shown that combined measurements and numerical simulations of the SPV effect as a function of the photon flux can be exploited for the estimation of many material parameters of the system, especially of the unoccupied adsorbate state. Issues of extending a conventional photoelectron spectrometer setup by a secondary light source will be discussed in the context of simulations and calibration measurements. The customization of an existing theoretical model of the SPV effect for the WSe 2 : Rb system is introduced, and a comprehensive validation of the obtained predictions is given in the context of experimental data. In addition, the self-organized formation of Rb domains at room temperature was examined by application of spatially resolved XPS spectroscopy using the PEEM setup at the end station of beamline UE49/PGMa at the BESSY II synchrotron facility. From the obtained results, the arrangement of Rb in surface lattices can be concluded. Furthermore, an X-Ray absorption study of self-organized nanostructure networks, aiming at the chemical characterization, is presented. Based on the interpretation of the examined structures as tension-induced cracks, a statistical approach to analyzing large-scale features was pursued. First accordance with the predictions made by a primitive, mechanical model of crack creation developed here gives gives some evidence for the validity of the proposed

  3. 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

  4. Understanding arsenic metabolism through spectroscopic determination of arsenic in human urine

    OpenAIRE

    Brima, Eid I.; Jenkins, Richard O.; Haris, Parvez I.

    2006-01-01

    In this review we discuss a range of spectroscopic techniques that are currently used for analysis of arsenic in human urine for understanding arsenic metabolism and toxicity, especially in relation to genetics/ethnicity, ingestion studies and exposure to arsenic through drinking water and diet. Spectroscopic techniques used for analysis of arsenic in human urine include inductively coupled plasma mass spectrometry (ICP-MS), hydride generation atomic absorption spectrometry (HG-AAS), hydride ...

  5. Effect of certain alkaline metals on Pr doped glasses to investigate spectroscopic studies

    Science.gov (United States)

    Lenkennavar Susheela, K.; Madhu, A.; Eraiah, B.; Kokila, M. K.

    2018-02-01

    Incorporation of different Alkaline earth metal like Barium, Calcium and strontium in sodium lead borate glass doped with Pr3+ is studied. Physical parameters such as density, molar volume, molar refractivity etc have been evaluated. Effect of different atomic size of alkaline metal using optical and physical parameters is analysed. XRD and FTIR were carried out to know the structural behaviour of the glasses. Absorption and Emission spectra are recorded at room temperature and the results were discussed.

  6. 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.

  7. 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.

  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. 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.

  12. 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.

  13. 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.

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

    Science.gov (United States)

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

    2015-05-01

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

  15. 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)

  16. 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

  17. 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.

  18. 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)

  19. 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.

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

    DEFF Research Database (Denmark)

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

    2015-01-01

    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....

  1. 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).

  2. 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

    Ruthenium complexes containing 2-(2-nitrosoaryl)pyridine (ON(^)N) and tetradentate thioether 1,4,8,11-tetrathiacyclotetradecane ([14]aneS4), [Ru(ON(^)N)([14]aneS4)](2+) [ON(^)N = 2-(2-nitrosophenyl)pyridine (2a), 10-nitrosobenzo[h]quinoline (2b), 2-(2-nitroso-4-methylphenyl)pyridine, (2c), 2-(2-nitrosophenyl)-5-(trifluoromethyl)pyridine (2d)] and analogues with the 1,4,7-trithiacyclononane ([9]aneS3)/tert-butylisocyanide ligand set, [Ru(ON(^)N)([9]aneS3)(C≡N(t)Bu)](2+) (4a and 4b), have been prepared by insertion of a nitrosonium ion (NO(+)) into the Ru-aryl bond of cyclometalated ruthenium(II) complexes. The molecular structures of the ON(^)N-ligated complexes 2a and 2b reveal that (i) the ON(^)N ligands behave as bidentate chelates via the two N atoms and the bite angles are 86.84(18)-87.83(16)° and (ii) the Ru-N(NO) and N-O distances are 1.942(5)-1.948(4) and 1.235(6)-1.244(5) Å, respectively. The Ru-N(NO) and N-O distances, together with ν(N═O), suggest that the coordinated ON(^)N ligands in this work are neutral moiety (ArNO)(0) rather than monoanionic radical (ArNO)(•-) or dianion (ArNO)(2-) species. The nitrosated complexes 2a-2d show moderately intense absorptions centered at 463-484 nm [ε(max) = (5-6) × 10(3) dm(3) mol(-1) cm(-1)] and a clearly discriminable absorption shoulder around 620 nm (ε(max) = (6-9) × 10(2) dm(3) mol(-1) cm(-1)), which tails up to 800 nm. These visible absorptions are assigned as a mixing of d(Ru) → ON(^)N metal-to-ligand charge-transfer and ON(^)N intraligand transitions on the basis of time-dependent density functional theory (TD-DFT) calculations. The first reduction couples of the nitrosated complexes range from -0.53 to -0.62 V vs Cp(2)Fe(+/0), which are 1.1-1.2 V less negative than that for [Ru(bpy)([14]aneS4)](2+) (bpy = 2,2'-bipyridine). Both electrochemical data and DFT calculations suggest that the lowest unoccupied molecular orbitals of the nitrosated complexes are ON(^)N-centered. Natural population

  3. A comprehensive near- and far-ultraviolet spectroscopic study of the hot DA white dwarf G191-B2B

    Science.gov (United States)

    Preval, S. P.; Barstow, M. A.; Holberg, J. B.; Dickinson, N. J.

    2013-11-01

    We present a detailed spectroscopic analysis of the hot DA white dwarf G191-B2B, using the best signal-to-noise ratio, high-resolution near- and far-UV spectrum obtained to date. This is constructed from co-added Hubble Space Telescope (HST) Space Telescope Imaging Spectrometer (STIS) E140H, E230H and FUSE observations, covering the spectral ranges of 1150-3145 Å and 910-1185 Å, respectively. With the aid of recently published atomic data, we have been able to identify previously undetected absorption features down to equivalent widths of only a few mÅ. In total, 976 absorption features have been detected to 3σ confidence or greater, with 947 of these lines now possessing an identification, the majority of which are attributed to Fe and Ni transitions. In our survey, we have also potentially identified an additional source of circumstellar material originating from Si III. While we confirm the presence of Ge detected by Vennes et al., we do not detect any other species. Furthermore, we have calculated updated abundances for C, N, O, Si, P, S, Fe and Ni, while also calculating, for the first time, a non-local thermodynamic equilibrium abundance for Al, deriving Al III/H=1.60_{-0.08}^{+0.07}× {10}^{-7}. Our analysis constitutes what is the most complete spectroscopic survey of any white dwarf. All observed absorption features in the FUSE spectrum have now been identified, and relatively few remain elusive in the STIS spectrum.

  4. 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.

  5. Infrared spectroscopic studies of rotational isomerism in salicylaldehyde and its derivatives

    International Nuclear Information System (INIS)

    Al-Dbaj, M.

    1984-01-01

    Infrared spectra of salicyladehyde,methyl salicylate,and ethyl-salicylate have been recorded in the solid,liquid,and vapour phases.It has been found that some of the absorption bands are increasing in intensity upon moving from the solid,liquid to the vapour phase.Some other bands are found to decrease in the same direction.The important parts of their work is that concerning the thermal measurements.It was carried out by selecting couples of absorption bands for each compound known to belong to individual isomers.Then they have been recorded at different temperatures in every phase.Enthalpy differences between these two isomers were calculated in every phase for each compound.This study many be considered as a good method for the identification of isomers.(32 tabs., 39 figs., 74 refs.)

  6. Experimental Challenges in Studying Hydrogen Absorption in Ultrasmall Metal Nanoparticles

    International Nuclear Information System (INIS)

    Zlotea, Claudia; Oumellal, Yassine; Provost, Karine; Ghimbeu, Camelia Matei

    2016-01-01

    Recent advances on synthesis, characterization, and hydrogen absorption properties of ultrasmall metal nanoparticles (defined here as objects with average size ≤3 nm) are briefly reviewed in the first part of this work. The experimental challenges encountered in performing accurate measurements of hydrogen absorption in Mg- and noble metal-based ultrasmall nanoparticles are addressed. The second part of this work reports original results obtained for ultrasmall bulk-immiscible Pd–Rh nanoparticles. Carbon-supported Pd–Rh nanoalloys in the whole binary chemical composition range have been successfully prepared by liquid impregnation method followed by reduction at 300°C. EXAFS investigations suggested that the local structure of these nanoalloys is partially segregated into Rh-rich core and Pd-rich surface coexisting within the same nanoparticles. Downsizing to ultrasmall dimensions completely suppresses the hydride formation in Pd-rich nanoalloys at ambient conditions, contrary to bulk and larger nanosized (5–6 nm) counterparts. The ultrasmall Pd 90 Rh 10 nanoalloy can absorb hydrogen-forming solid solutions under these conditions, as suggested by in situ X-ray diffraction (XRD). Apart from this composition, common laboratory techniques, such as in situ XRD, DSC, and PCI, failed to clarify the hydrogen interaction mechanism: either adsorption on developed surfaces or both adsorption and absorption with formation of solid solutions. Concluding insights were brought by in situ EXAFS experiments at synchrotron: ultrasmall Pd 75 Rh 25 and Pd 50 Rh 50 nanoalloys absorb hydrogen-forming solid solutions at ambient conditions. Moreover, the hydrogen solubility in these solid solutions is higher with increasing Pd content, and this trend can be understood in terms of hydrogen preferential occupation in the Pd-rich regions, as suggested by in situ EXAFS. The Rh-rich nanoalloys (Pd 25 Rh 75 and Pd 10 Rh 90 ) only adsorb hydrogen on the developed surface of ultrasmall

  7. X-ray absorption and emission studies of diamond nanoparticles

    International Nuclear Information System (INIS)

    Van Buuren, T.; Willey, T.; Raty, J.Y.; Galli, G.; Terminello, L.J.; Bostedt, C.

    2004-01-01

    Full text: A new family of carbon nanopaticles produced in detonations, are found to have a core of diamond with a coating fullerene- like carbon. X-ray diffraction and TEM show that the nanodiamond powder is crystalline and approximately 4 nm in diameter. These nano-sized diamonds do not display the characteristic property of other group IV nanoparticles: a strong widening of the energy gap between the conduction and valence bands owing to quantum-confinement effects. For nano-sized diamond with a size distribution of 4 nm, there is no shift of the band energies relative to bulk diamond. Although the C1s core exciton feature clearly observed in the K-edge absorption edge of bulk diamond is shifted and broadening due to increased overlap of the excited electron with the core holein the small particle. Also the depth of the second gap in the nanodiamond spectra is shallower than that of bulk diamond. A feature at lower energy in the X-ray absorption spectra that is not present in the bulk samples is consistent with a fullerene like surface reconstruction. By exposing the diamond nanoparticles to an Argon /Oxygen plasma then annealing in a UHV environment we have obtained a hydrogen free surface. The nanodiamonds processed in this manner show an increase fullerene type contribution in the carbon x-ray absorption pre-edge. High spatial resolution EELS measurements of the empty states of a single nanodiamond particle acquired with a ld emission TEM also show the core of the particle is bulk diamond like where as the surface has a fullerene like structure. Standard density-functional calculations on clusters in which the diamond surface bonds are terminated with hydrogen atoms, show that the bandgap begins to increase above the bulk value only for clusters smaller than 1 nm. Surface hydrogen atoms are found to be about as close as they do in molecular hydrogen and can escape as H 2 , forcing the respective carbon atoms to rearrange. A series of such rearrangements can

  8. 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.

  9. 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.

  10. 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.

  11. 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.

  12. STUDY ON EUROPEAN FUNDS ABSORPTION IN ROMANIA FOR MEASURE 313

    Directory of Open Access Journals (Sweden)

    Florentina D. MATEI

    2014-06-01

    Full Text Available In this paper we wish to highlight the main causes of regional disparities in Romania in terms of absorption of European funds through Measure 313: Encouragement of tourism activities. The post-accession of Romania shows a major deficiency in attracting funds from the European Union, this situation is generated, in particular, by the lack of a coherent long-term vision of the authorities, insufficient resources for co-financing projects, low administrative capacity at central and local level, lack of inter-institutional coordination, public-private partnerships failures and insufficient skilled human resources . We will analyze the number of projects approved and implemented in each region of Romania (2007-2013 to establish the real possibilities of expansion of rural tourism.

  13. Strong crystal field effect in ? - optical absorption study

    Science.gov (United States)

    Gajek, Z.; Krupa, J. C.

    1998-12-01

    =-1 Results of optical absorption measurements in polarized light on tetravalent neptunium diluted in a 0953-8984/10/50/021/img6 single crystal are reported. The recorded spectra are complex, pointing to the presence of an 0953-8984/10/50/021/img7 impurity. The electronic transitions assigned to the 0953-8984/10/50/021/img8 ion are interpreted in terms of the usual model, following the actual understanding of the neptunium electronic structure and independent theoretical predictions. R.m.s. deviations of the order of 0953-8984/10/50/021/img9 have been obtained for 42 levels fitted with 11 free parameters. The crystal field effect resulting from the fitting is considerably larger than that observed for the uranium ion in the same host.

  14. Photoisomerization of ethyl ferulate: A solution phase transient absorption study

    Science.gov (United States)

    Horbury, Michael D.; Baker, Lewis A.; Rodrigues, Natércia D. N.; Quan, Wen-Dong; Stavros, Vasilios G.

    2017-04-01

    Ethyl ferulate (ethyl 4-hydroxy-3-methoxycinnamate) is currently used as a sunscreening agent in commercial sunscreen blends. Recent time-resolved gas-phase measurements have demonstrated that it possesses long-lived (>ns) electronic excited states, counterintuitive to what one might anticipate for an effective sunscreening agent. In the present work, the photodynamics of ethyl ferulate in cyclohexane, are explored using time-resolved transient electronic absorption spectroscopy, upon photoexcitation to the 11ππ∗ and 21ππ∗ states. We demonstrate that ethyl ferulate undergoes efficient non-radiative decay to repopulate the electronic ground state, mediated by trans-cis isomerization. These results strongly suggest that even mild perturbations induced by a non-polar solvent, as may be found in a closer-to-market sunscreen blend, may contribute to our understanding of ethyl ferulate's role as a sunscreening agent.

  15. Optical absorption and spectroscopic properties of thulium doped (TeO{sub 2})(Nb{sub 2}O{sub 5})(TiO{sub 2}) glasses

    Energy Technology Data Exchange (ETDEWEB)

    Kabalci, Idris [Department of Physics Education, Education Faculty, Harran University, Sanliurfa (Turkey); Tay, Turgay [Department of Chemistry, Science Faculty, Anadolu University, Eskisehir (Turkey); Oezen, Goenuel [Department of Physics, Science and Arts Faculty, Istanbul Technical University, Istanbul (Turkey)

    2011-09-15

    A type of thulium doped tellurite based optical glasses was prepared through conventional melt quenching technique. In the experiments, the effect of different Tm{sup 3+} ion concentration and glass composition on optical properties of (TeO{sub 2}){sub (1-x-y)}(Nb{sub 2}O{sub 5}){sub (x)}(TiO{sub 2}){sub (y)} (x=0.05, 0.10, 0.15, and 0.20 mol) glasses have been investigated by using UV-VIS-NIR optical spectrophotometry measurements in a wavelength range 400-2000 nm. Considering absorption measurements for the 1.0mol% Tm{sup 3+} doped of (TeO{sub 2}){sub 0.9}(Nb{sub 2}O{sub 5}){sub 0.05}(TiO{sub 2}){sub 0.05} glass, {sup 1}G{sub 4}, {sup 3}F{sub 2}, {sup 3}F{sub 3}, {sup 3}F{sub 4}, {sup 3}H{sub 5}, and {sup 3}H{sub 4} absorption bands were observed from the {sup 3}H{sub 6} ground level, at 463, 660, 687, 793, 1211 and 1700 nm wavelengths, respectively. Furthermore, spontaneous emission probabilities, and the radiative lifetimes for the 4f-4f transitions of the Tm{sup 3+} ions were calculated. The spectral intensities were determined in terms of Judd-Ofelt parameters ({omega}{sub 2}, {omega}{sub 4}, {omega}{sub 6}). Luminescence analysis was realized for the different Tm{sup 3+} ion concentration (0.002, 0.005 and 0.01mol) at room temperature. The luminescence band intensity of the {sup 3}F{sub 4}{yields}{sup 3}H{sub 4} transition was measured as a function of Tm{sup 3+} ion concentration (0.002, 0.005 and 0.01mol). Furthermore, luminescence data of the thulium doped glass samples were used to determine the compositional dependence of the emission cross sections at 1470 nm (copyright 2011 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  16. Spectroscopic studies of charge transfer complexes of some amino aromatic donors with some acceptors

    International Nuclear Information System (INIS)

    Al-Ani, S.S.

    1989-01-01

    Charge transfer (C.T.) complexes are the products of the weak reversible interactions between electron donors and electron acceptors. Sixteen novel C.T. complexes were studied and discussed. These complexes were formed from aromatic electron donors with various electron acceptors in absolute ethyl alcohol at 20 0 C. Electronic absorption spectra of these complexes and their donors and acceptors were taken. New charge transfer absorption bands appeared for these complexes in the UV-VIS region. The donors used are tetramethyl diamino benzophenone, P-amino-N:N-dimethyl aniline, tetramethyl-diamino-diphenylmethane, P-amino-azobenzene and benzidine, while the acceptors are iodine, bromine, picric acid, 2,4-dinitrophenol, trifluoroacetic acid and trichloroacetic acid. The results showed a disappearance of some donors and acceptors absorption bands. The energy of C.T. bands were calculated from which the ionization potentials of donors were obtained. The results showed that energies of C.T. Bands for complexes of a given donor with a series of acceptors are very similar. Some C.T. complexes showed low value of energy and high values of electrical conductivity. These are ionic complexes rather than molecular ones. 4 tabs.; 2 figs.; 99 refs

  17. Spectroscopic studies of U(VI) sorption at the kaolinite-water interface. Final report

    International Nuclear Information System (INIS)

    Thompson, H.A.; Parks, G.A.; Brown, G.E. Jr.

    1994-01-01

    Efficient use of U as a resource and safe handling, recycling and disposal of U-containing wastes require an understanding of the factors controlling the fate of U, where fate refers to the destination of U, typically expressed as an environmental medium or a process phase. The sorption process constitutes a change in elemental fate. Partitioning of an element from solution to a solid phase, or sorption, can be divided into three broad categories: adsorption, surface precipitation, and absorption. Extended X-ray absorption fine structure (EXAFS), a type of X-ray absorption spectroscopy (XAS), offers the possibility for distinguishing among different modes of sorption by characterizing the atomic environment of the sorbing element. In this study, the authors use EXAFS to determine the structure of U(VI) sorption complexes at the kaolinite-water interface. In Chapter One, they present an overview of selected aspects of U structural chemistry as a basis for considering the structural environment of U at the solid-water interface. To evaluate the utility of XAS for characterization of the structural environment of U(VI) at the solid-water interface, they have carried out an in-depth analysis of XAS data from U(VI)-containing solid and solution model compounds, which they describe in Chapter Two. In Chapter three, they consider sorption of U by kaolinite as a means of effecting the removal of U from surface collection pond waters on the Rocky Flats Plant site in northern Colorado

  18. Spectroscopic verification of zinc absorption and distribution in the desert plant Prosopis juliflora-velutina (velvet mesquite) treated with ZnO nanoparticles.

    Science.gov (United States)

    Hernandez-Viezcas, J A; Castillo-Michel, H; Servin, A D; Peralta-Videa, J R; Gardea-Torresdey, J L

    2011-06-01

    The impact of metal nanoparticles (NPs) on biological systems, especially plants, is still not well understood. The aim of this research was to determine the effects of zinc oxide (ZnO) NPs in velvet mesquite (Prosopis juliflora-velutina). Mesquite seedlings were grown for 15 days in hydroponics with ZnO NPs (10 nm) at concentrations varying from 500 to 4000 mg L(-1). Zinc concentrations in roots, stems and leaves were determined by inductively coupled plasma optical emission spectroscopy (ICP-OES). Plant stress was examined by the specific activity of catalase (CAT) and ascorbate peroxidase (APOX); while the biotransformation of ZnO NPs and Zn distribution in tissues was determined by X-ray absorption spectroscopy (XAS) and micro X-ray fluorescence (μXRF), respectively. ICP-OES results showed that Zn concentrations in tissues (2102 ± 87, 1135 ± 56, and 628 ± 130 mg kg(-1) d wt in roots, stems, and leaves, respectively) were found at 2000 mg ZnO NPs L(-1). Stress tests showed that ZnO NPs increased CAT in roots, stems, and leaves, while APOX increased only in stems and leaves. XANES spectra demonstrated that ZnO NPs were not present in mesquite tissues, while Zn was found as Zn(II), resembling the spectra of Zn(NO(3))(2). The μXRF analysis confirmed the presence of Zn in the vascular system of roots and leaves in ZnO NP treated plants.

  19. 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

  20. 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

  1. 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.

  2. 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

  3. Spectroscopic study of local thermal effect in transparent glass ceramics containing nanoparticles

    Institute of Scientific and Technical Information of China (English)

    2007-01-01

    Local thermal effect influencing the fluorescence of triply ionized rare earth ions doped in nanocrystals is studied with laser spectroscopy and theory of thermal transportation for transparent oxyfluoride glass ceramics containing nanocrystals. The result shows that the local temperature of the nanocrystals embedded in glass matrices is much higher than the environmental temperature of the sample. It is suggested that the temperature-dependent thermal energy induced by the light absorption must be considered when the theory of thermal transportation is applied to the study of local thermal effect.

  4. Micro x-ray absorption spectroscopic analysis of arsenic localization and biotransformation in Chironomus riparius Meigen (Diptera: Chironomidae) and Culex tarsalis Coquillett (Culicidae)

    International Nuclear Information System (INIS)

    Mogren, Christina L.; Webb, Samuel M.; Walton, William E.; Trumble, John T.

    2013-01-01

    The distribution and speciation of arsenic (As) were analyzed in individuals of various life stages of a midge, Chironomus riparius, and the mosquito Culex tarsalis exposed to 1000 μg/l arsenate. X-ray absorption spectroscopy (XAS) revealed that C. riparius larvae accumulate As in their midgut, with inorganic arsenate [As(V)] being the predominant form, followed by arsenite [As(III)] and an As-thiol. Reduced concentrations of As in pupal and adult stages of C. riparius indicate excretion of As between the larval and pupal stages. In adults, As was limited to the thorax, and the predominant form was an As-thiol. In Cx. tarsalis, As was not found in high enough concentrations to determine As speciation, but the element was distributed throughout the larva. In adults, As was concentrated in the thorax and eyes of adults. These results have implications for understanding the biotransformation of As and its movement from aquatic to terrestrial environments. -- Highlights: •C. riparius larvae reduced arsenate to arsenite in the midgut. •C. riparius larvae accumulated As in the midgut, with 27% as a transformed As-thiol. •C. riparius adults retained As in the thorax, with 53% as As-thiol. •Larvae of Cx. tarsalis did not have a specific site of As accumulation. •Low concentrations of As in adults suggest reduced terrestrial transfer potential. -- Arsenic accumulation and biotransformation in aquatic insects is variable, but the location and speciation of As provides insight into the detoxification mechanisms of aquatic Diptera

  5. Spectroscopic remote sensing of plant stress at leaf and canopy levels using the chlorophyll 680 nm absorption feature with continuum removal

    Science.gov (United States)

    Sanches, Ieda Del´Arco; Souza Filho, Carlos Roberto de; Kokaly, Raymond F.

    2014-01-01

    This paper explores the use of spectral feature analysis to detect plant stress in visible/near infrared wavelengths. A time series of close range leaf and canopy reflectance data of two plant species grown in hydrocarbon-contaminated soil was acquired with a portable spectrometer. The ProSpecTIR-VS airborne imaging spectrometer was used to obtain far range hyperspectral remote sensing data over the field experiment. Parameters describing the chlorophyll 680 nm absorption feature (depth, width, and area) were derived using continuum removal applied to the spectra. A new index, the Plant Stress Detection Index (PSDI), was calculated using continuum-removed values near the chlorophyll feature centre (680 nm) and on the green-edge (560 and 575 nm). Chlorophyll feature’s depth, width and area, the PSDI and a narrow-band normalised difference vegetation index were evaluated for their ability to detect stressed plants. The objective was to analyse how the parameters/indices were affected by increasing degrees of plant stress and to examine their utility as plant stress indicators at the remote sensing level (e.g. airborne sensor). For leaf data, PSDI and the chlorophyll feature area revealed the highest percentage (67–70%) of stressed plants. The PSDI also proved to be the best constraint for detecting the stress in hydrocarbon-impacted plants with field canopy spectra and airborne imaging spectroscopy data. This was particularly true using thresholds based on the ASD canopy data and considering the combination of higher percentage of stressed plants detected (across the thresholds) and fewer false-positives.

  6. 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.

  7. 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.

  8. 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.

  9. 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)

  10. Triphenylene columnar liquid crystals: spectroscopic study of triplets states and charge carriers

    International Nuclear Information System (INIS)

    Bondkowski, Jens

    2000-01-01

    This research thesis reports the study of three oxygenated derivatives of triphenylene (two monomers, a symmetric one and an asymmetric one, and a tetramer) by using different experimental techniques: absorption spectroscopy and fluorescence spectroscopy in stationary regime, and time-resolved fluorescence spectroscopy (also said single photon counting). Moreover, the author adapted an existing experiment of transient absorption spectroscopy time-resolved at the microsecond level to obtain spectra of thin layers under electric field. A cyclic voltammetry experiment and a spectro-electrochemistry experiment have also been performed. The report first presents the studied materials, the characterisation of singlet states, and the study of the effect molecular symmetry decreasing have on molecular transitions. Then, the author reports the study of cationic species of the triphenylene derivatives. The next chapters address the characterisation of derivative triplet states, and the study of energy transfer within the meso phase of one of these derivatives. The last chapters address charge carriers of columnar liquid crystals, and the molecular nature of these charge carriers

  11. A VISION OF ORKUT´S USERS: STUDYING THIS PHENOMENON THROUGH COGNITIVE ABSORPTION

    OpenAIRE

    Mauri Leodir Löbler; Monize Sâmara Visentini; Vania de Fátima Barros Estivalete

    2011-01-01

    This study aims to identify the influence that Cognitive Absorption has on the intention of using Orkut. It happens due to the fact that Cognitive Absorption is related to the state of deep involvement users carry with an individual task, performed with the support of Information Technology (IT); it corroborates the study on this virtual community. Therefore, through descriptive research with a quantitative character and with the aid of structural equations, 645 Orkut users were investigated....

  12. Structural studies using X-ray absorption and scattering techniques

    International Nuclear Information System (INIS)

    Ericson, Agneta.

    1989-01-01

    The thesis presents extended X-ray absorption fine structure, EXAFS, and large angle X-ray scattering, LAXS, techniques; instrumentation, data collection and reduction, and applications. These techniques have been used to determine the structures of magnesium halides and organomagnesium halides in diethyl ether and tetrahydrofuran solution. The iodides were used for the LAXS measurements and Br K edge EXAFS data were collected for the corresponding bromides. Two different complexes are present in the diethyl ether solution of magnesium iodide; a polymeric chain-type structure where magnesium is tetrahedrally coordinated, as well as dimeric complex with octahedrally coordinated magnesium. Solvated MgI + is the dominating species in tetrahydrofuran solution. The organomagnesium halides are present in diethyl ether solution as both solvated monomeric and dimeric complexes. Magnesium coordinates a halide ion, an alkyl or aryl group and four solvent molecules octahedrally in the monomeric complex. In the dimeric complex magnesium is octahedrally coordinated by two bridging halide ions, an alkyl or aryl group and three solvent molecules. The distribution of monomeric and dimeric complexes in various solutions are given by a dimerisation constant, K dl . The results indicate that the Schlenk equilibrium is present in these solutions, however, in an extended form. In diethyl ether solution, where MgX 2 does not dissociate, no MgX 2 complex and thereby no Schlenk equilibrium has been observed. In tetrahydrofuran solution MgI 2 has dissociated into mainly MgI + and I - . This indicates that the concentration of MgI 2 is low and that the Schlenk equilibrium should be expanded even further to include the dissociation equilibrium of the magnesium halide. In the thesis Fe K edge EXAFS data collected for the semireduced form of protein A of methane monooxygenase from Methylococcus capsulatus, are also presented. (139 refs.)

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

    Directory of Open Access Journals (Sweden)

    AKHTAR SAEED

    2006-01-01

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

  14. Generation, detection and spectroscopic studies of high-frequency nonequilibrium phonons in crystals

    International Nuclear Information System (INIS)

    Dennis, W.M.; Yen, W.M.

    2007-01-01

    In this article we will review studies conducted in the past two decades on the dynamic properties of high-frequency (THz) phonons generated monochromatically with high power far infrared (FIR) laser pulses using defect-induced phonon absorption and detected using a vibronic sideband spectrometer fashioned after that devised by Kaplyanskii, the honoree of this special issue. The temporal and spectral evolution of the phonon signature provides information on the mechanisms that dominate the relaxation of high-frequency phonons in real crystals

  15. An Empirical Study on Entrepreneurial Orientation, Absorptive Capacity, and SMEs’ Innovation Performance: A Sustainable Perspective

    Directory of Open Access Journals (Sweden)

    Yu-Ming Zhai

    2018-01-01

    Full Text Available Using a survey of 324 small and medium-sized enterprises (SMEs of the Yangtze River Delta in China, this study discusses the relationship between entrepreneurial orientation, absorptive capacity, environmental dynamism, and corporate technological innovation performance. The results based on a moderated moderation model show that the relationship between entrepreneurial orientation and innovation performance is significantly positive. The absorptive capacity can positively moderate this relationship. When the external environment is in high dynamism, the moderating effect of absorptive capacity will be stronger than when the environment is in low dynamism.

  16. A structural study of ceramic oxides by X-ray absorption spectroscopy

    International Nuclear Information System (INIS)

    Akhtar, M.J.

    1995-01-01

    A detailed structural study of ceramic oxides is presented by employing X-ray Absorption Spectroscopy (XAS). In the present work X-ray Absorption Near Edge Structure (XANES) is used for the investigation of valence state of metal cations; whereas, Extended X-ray Absorption Fine Structure EXAFS) is employed for the determination for bond lengths, coordination numbers and nature of the elements present in the near neighbour shells surrounding the absorbing atom. These results show that local environment of dopant and host cations are different; and this variation in local structure depends on the nature and concentration of the dopant ions. (author)

  17. 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.

  18. 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.

  19. 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.

  20. 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.

  1. Growth and spectroscopic, thermodynamic and nonlinear optical studies of L-threonine phthalate crystal

    Science.gov (United States)

    Theras, J. Elberin Mary; Kalaivani, D.; Jayaraman, D.; Joseph, V.

    2015-10-01

    L-threonine phthalate (LTP) single crystal has been grown using a solution growth technique at room temperature. Single crystal X-ray diffraction analysis reveals that LTP crystallizes in monoclinic crystal system with space group C2/c. The optical absorption studies show that the crystal is transparent in the entire visible region with a cut-off wavelength 309 nm. The optical band gap is found to be 4.05 eV. The functional groups of the synthesized compound have been identified by FTIR spectral analysis. The functional groups present in the material were also confirmed by FT-RAMAN spectroscopy. Surface morphology and the presence of various elements were studied by SEM-EDAX analysis. The thermal stability of LTP single crystal has been analyzed by TGA/DTA studies. The thermodynamic parameters such as activation energy, entropy, enthalpy and Gibbs free energy were determined for the grown material using TG data and Coats-Redfern relation. Since the grown crystal is centrosymmetric, Z-Scan studies were carried out for analyzing the third order nonlinear optical property. The nonlinear absorption coefficient, nonlinear refractive index and susceptibility have been measured using Z-Scan technique.

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2016-06-10

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

  3. EPR and optical absorption studies of paramagnetic molecular ion (VO2+) in Lithium Sodium Acid Phthalate single crystal

    Science.gov (United States)

    Subbulakshmi, N.; Kumar, M. Saravana; Sheela, K. Juliet; Krishnan, S. Radha; Shanmugam, V. M.; Subramanian, P.

    2017-12-01

    Electron Paramagnetic Resonance (EPR) spectroscopic studies of VO2+ ions as paramagnetic impurity in Lithium Sodium Acid Phthalate (LiNaP) single crystal have been done at room temperature on X-Band microwave frequency. The lattice parameter values are obtained for the chosen system from Single crystal X-ray diffraction study. Among the number of hyperfine lines in the EPR spectra only two sets are reported from EPR data. The principal values of g and A tensors are evaluated for the two different VO2+ sites I and II. They possess the crystalline field around the VO2+ as orthorhombic. Site II VO2+ ion is identified as substitutional in place of Na1 location and the other site I is identified as interstitial location. For both sites in LiNaP, VO2+ are identified in octahedral coordination with tetragonal distortion as seen from the spin Hamiltonian parameter values. The ground state of vanadyl ion in the LiNaP single crystal is dxy. Using optical absorption data the octahedral and tetragonal parameters are calculated. By correlating EPR and optical data, the molecular orbital bonding parameters have been discussed for both sites.

  4. Protonation effects on the UV/Vis absorption spectra of imatinib: a theoretical and experimental study.

    Science.gov (United States)

    Grante, Ilze; Actins, Andris; Orola, Liana

    2014-08-14

    An experimental and theoretical investigation of protonation effects on the UV/Vis absorption spectra of imatinib showed systematic changes of absorption depending on the pH, and a new absorption band appeared below pH 2. These changes in the UV/Vis absorption spectra were interpreted using quantum chemical calculations. The geometry of various imatinib cations in the gas phase and in ethanol solution was optimized with the DFT/B3LYP method. The resultant geometries were compared to the experimentally determined crystal structures of imatinib salts. The semi-empirical ZINDO-CI method was employed to calculate the absorption lines and electronic transitions. Our study suggests that the formation of the extra near-UV absorption band resulted from an increase of imatinib trication concentration in the solution, while the rapid increase of the first absorption maximum could be attributed to both the formation of imatinib trication and tetracation. Copyright © 2014 Elsevier B.V. All rights reserved.

  5. Analyzing Water's Optical Absorption

    Science.gov (United States)

    2002-01-01

    A cooperative agreement between World Precision Instruments (WPI), Inc., and Stennis Space Center has led the UltraPath(TM) device, which provides a more efficient method for analyzing the optical absorption of water samples at sea. UltraPath is a unique, high-performance absorbance spectrophotometer with user-selectable light path lengths. It is an ideal tool for any study requiring precise and highly sensitive spectroscopic determination of analytes, either in the laboratory or the field. As a low-cost, rugged, and portable system capable of high- sensitivity measurements in widely divergent waters, UltraPath will help scientists examine the role that coastal ocean environments play in the global carbon cycle. UltraPath(TM) is a trademark of World Precision Instruments, Inc. LWCC(TM) is a trademark of World Precision Instruments, Inc.

  6. 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.

  7. 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.

  8. 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.

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

    Directory of Open Access Journals (Sweden)

    Mostafa Esmaeili Vardanjani

    2011-11-01

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

  10. 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)

  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; 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.

  12. 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.

  13. 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.

  14. Inhibitory effects of deferasirox on the structure and function of bovine liver catalase: a spectroscopic and theoretical study.

    Science.gov (United States)

    Moradi, M; Divsalar, A; Saboury, A A; Ghalandari, B; Harifi, A R

    2015-01-01

    Deferasirox (DFX), as an oral chelator, is used for treatment of transfusional iron overload. In this study, we have investigated the effects of DFX as an iron chelator, on the function and structure of bovine liver catalase (BLC) by different spectroscopic methods of UV-visible, fluorescence, and circular dichroism (CD) at two temperatures of 25 and 37 °C. In vitro kinetic studies showed that DFX can inhibit the enzymatic activity in a competitive manner. KI value was calculated 39 nM according to the Lineweaver-Burk plot indicating a high rate of inhibition of the enzyme. Intrinsic fluorescence data showed that increasing the drug concentrations leads to a significant decrease in the intrinsic emission of the enzyme indicating a significant change in the three-dimensional environment around the chromophores of the enzyme structure. By analyzing the fluorescence quenching data, it was found that the BLC has two binding sites for DFX and the values of binding constant at 25 and 37 °C were calculated 1.7 × 10(7) and 3 × 10(7) M(-1), respectively. The static type of quenching mechanism is involved in the quenching of intrinsic emission of enzyme. The thermodynamic data suggest that hydrophobic interactions play a major role in the binding reaction. UV-vis spectroscopy results represented the changes in tryptophan (Trp) absorption and Soret band spectra, which indicated changes in Trp and heme group position caused by the drug binding. Also, CD data represented that high concentrations of DFX lead to a significant decreasing in the content of β-sheet and random coil accompanied an increasing in α-helical content of the protein. The molecular docking results indicate that docking may be an appropriate method for prediction and confirmation of experimental results and also useful for determining the binding mechanism of proteins and drugs. According to above results, it can be concluded that the DFX can chelate the Fe(III) on the enzyme active site leading

  15. 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).

  16. 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

  17. Studies on the optical absorption of copper-dopped myoglobin: conformational changes

    International Nuclear Information System (INIS)

    Lamy, M.T.M.

    1976-03-01

    Optical absorption changes in the visible and near U.V. spectrum of myoglobin molecules are observed when copper ions are added to the macromolecule. The heme optical transitions are investigated through a theoretical simulation of the optical absorption spectrum. A study of the absorption band in the region of 700 nm associated with the copper - myoglobin complexes indicated the existence of two kinds of metal-protein complexes: one associated with the six or eitht first added copper ions and the other related with the higher concentrations. Conformational changes caused by thermal treatment are studied in myoglobin water solutions and solutions containing copper ions. The phenomenon named pre-denaturation is observed through the optical absorption at 245 nm. It is shown that interactions between myoglobin molecules occur in the pre-denaturation phenomenon. (Author) [pt

  18. A VISION OF ORKUT´S USERS: STUDYING THIS PHENOMENON THROUGH COGNITIVE ABSORPTION

    Directory of Open Access Journals (Sweden)

    Mauri Leodir Löbler

    2011-05-01

    Full Text Available This study aims to identify the influence that Cognitive Absorption has on the intention of using Orkut. It happens due to the fact that Cognitive Absorption is related to the state of deep involvement users carry with an individual task, performed with the support of Information Technology (IT; it corroborates the study on this virtual community. Therefore, through descriptive research with a quantitative character and with the aid of structural equations, 645 Orkut users were investigated. After the identification of suitability of all indexes tested and fit for both constructs and the final model. The conclusion drawn is that Cognitive Absorption explains the 41% intention of using Orkut, emphasizing that for this kind of IT the Cognitive Absorption seems perfectly adequate to measure the Intention of Use.

  19. Studies concerning thermodynamics and kinetics of the absorption of halogenated hydrocarbons relevant to environment

    International Nuclear Information System (INIS)

    Weisweiler, W.; Eidam, K.; Winterbauer, H.

    1993-07-01

    In the context of the research project the scrubbing of air contaminated by peculiar volatile organic compounds was investigated using the absorption technique by means of high boiling organics as washing liquids. Eight chlorinated hydrocarbons well known from technical processes were chosen to be representative for the volatile organic compounds. Eleven absorption media were selected on the basis of their physical properties. For the determination of the solubility data of the absorption media due to chlorinated hydrocarbons, nitrogen as well as a mixture of nitrogen and oxygen were used as carrier gas. The influence of the dipole moment of the absorption media on the amount of solubility - expressed as enrichment factor - was studied, too. Concerning the technical application, the thermostability and the stability against diluted inorganic acids were studied as well. (orig.). 56 figs., 8 tabs., 63 refs [de

  20. Molecular structure, chemical reactivity, nonlinear optical activity and vibrational spectroscopic studies on 6-(4-n-heptyloxybenzyoloxy)-2-hydroxybenzylidene)amino)-2H-chromen-2-one: A combined density functional theory and experimental approach

    Science.gov (United States)

    Pegu, David; Deb, Jyotirmoy; Saha, Sandip Kumar; Paul, Manoj Kumar; Sarkar, Utpal

    2018-05-01

    In this work, we have synthesized new coumarin Schiff base molecule, viz., 6-(4-n-heptyloxybenzyoloxy)-2-hydroxybenzylidene)amino)-2H-chromen-2-one and characterized its structural, electronic and spectroscopic properties experimentally and theoretically. The theoretical analysis of UV-visible absorption spectra reflects a red shift in the absorption maximum in comparison to the experimental results. Most of the vibrational assignments of infrared and Raman spectra predicted using density functional theory approach match well with the experimental findings. Further, the chemical reactivity analysis confirms that solvent highly affects the reactivity of the studied compound. The large hyperpolarizability value of the compound concludes that the system exhibits significant nonlinear optical features and thus, points out their possibility in designing material with high nonlinear activity.

  1. Studies on intestinal absorption in postoperative patients with carcinoma of esophagus and gastric cardia

    Energy Technology Data Exchange (ETDEWEB)

    Yoshimura, Y; Inoguchi, T [Kurume Univ., Fukuoka (Japan). School of Medicine

    1974-08-01

    The function of intestinal absorption and gastric and pancreatic secretion were observed to evaluate several factors affected to intestinal absorption in cases of carcinoma of esophagus and gastric cardia after operation. To compare fat absorption and assimilation between medium chain triglyceride (MCT) and long chain triglyceride (LCT), /sup 14/C-labeled fats were used. The effect of different types of anastomosis; i.e. Billroth I and Billroth II type-pathway, and also the effect of truncal vagotomy on digestion and absorption of fats was studied. In results, the types of anastomosis and truncal vagotomy had no significant effect on digestion and absorption of carbohydrate, but the digestion and absorption of protein and fat were impaired after operation, especially in fat. In Billroth I type-pathway, the impaired digestion and absorption were slight. In Billroth II type-pathway, imbalance in the mixing time of the diet and the digestive juice according to the dumping of ingested food into jejunum and quick passage through the jejunum; so called pancreatico-cibal asynchrony, probably caused impaired digestion of fat. It was considered that truncal vagotomy had caused steatorrhea in the early stage of postoperation. Gastric remnant and reconstructive stomach almost lost its secretory function after operation of esophageal cancer, but pancreatic exocrine secretory function remained after vagotomy. Intestinal absorption of MCT was better than it was of LCT even in cases of postoperative malabsorption. So MCT administration is considered as effective method for caloric intake in cases of esophageal cancer and cancer of gastric cardia, which have operative risk and take long time for the recovery in the function of digestion and absorption after operation. (auth)

  2. Stratum corneum damage and ex vivo porcine skin water absorption - a pilot study

    DEFF Research Database (Denmark)

    Duch Lynggaard, C; Bang Knudsen, D; Jemec, G B E

    2009-01-01

    A simple ex vivo screening technique would be of interest for mass screening of substances for potential barrier disruptive qualities. Ex vivo water absorption as a marker of skin barrier integrity was studied on pig ear skin. Skin water absorption was quantified by weighing and weight changes were...... found to reflect prehydration barrier damage. It is suggested that this simple model may be elaborated to provide a rapid, economical screening tool for potential skin irritants....

  3. Some spectroscopic studies of cotton-G-styrene prepared by γ irradiation

    International Nuclear Information System (INIS)

    Dessouki, A.M.; Zahran, A.H.; Abo-Zeid, M.; Badr, Y.; Mousa, A.

    1986-01-01

    Absorption of water by graft copolymers obtained by direct radiation-induced grafting of styrene onto cotton fabrics has been studied. High-resolution nuclear magnetic resonance was used to study the nature of water absorption by these graft copolymers and its dependence on percent water content and degree of grafting percent. It was found that for cotton samples having increasing water content percent, first a rapid decrease in the width at half-value (upsilonsub(1/2)) corresponds to bound water strongly attached to the molecules of cellulose. On further increasing the water content percent, a small or zero change in upsilonsub(1/2) was observed corresponding to free water). Quantitative infrared measurements of the graft copolymers were carried out. The results showed the possibility of using an accurate IR technique for the quantitative estimation of the degree of grafting. This was achieved by carrying out a band shape analysis and correlating the changes in integral intensity and half-bandwidth with degree of grafting percent. (author

  4. Exploring the antioxidant property of bioflavonoid quercetin in preventing DNA glycation: A calorimetric and spectroscopic study

    International Nuclear Information System (INIS)

    Sengupta, Bidisa; Uematsu, Takashi; Jacobsson, Per; Swenson, Jan

    2006-01-01

    Reducing sugars for example glucose, fructose, etc., and their phosphate derivatives non-enzymatically glycate biological macromolecules (e.g., proteins, DNA and lipids) and is related to the production of free radicals. Here we present a novel study, using differential scanning calorimetry (DSC) along with UV/Vis absorption and photon correlation spectroscopy (PCS), on normal and glycated human placenta DNA and have explored the antioxidant property of the naturally occurring polyhydroxy flavone quercetin (3,3',4',5,7-pentahydroxyflavone) in preventing the glycation. The decrease in the absorption intensity of DNA in presence of sugars clearly indicates the existence of sugar molecules between the two bases of a base pair in the duplex DNA molecule. Variations were perceptible in the PCS relaxation profiles of normal and glycated DNA. The melting temperature of placenta DNA was decreased when glycated suggesting a decrease in the structural stability of the double-stranded glycated DNA. Our DSC and PCS data showed, for the first time, that the dramatic changes in the structural properties of glycated DNA can be prevented to a significant extent by adding quercetin. This study provides valuable insights regarding the structure, function, and dynamics of normal and glycated DNA molecules, underlying the manifestation of free radical mediated diseases, and their prevention using therapeutically active naturally occurring flavonoid quercetin

  5. 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.

  6. 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.

  7. 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

  8. 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.

  9. 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.

  10. 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.)

  11. 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.)

  12. 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.

  13. 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.

  14. 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.

  15. 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.

  16. 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.

  17. Topical absorption and toxicity studies of jet fuel hydrocarbons in skin

    Science.gov (United States)

    Muhammad, Faqir

    Kerosene-based fuels have been used for many decades. Over 2 million military and civilian personnel each year are occupationally exposed to various jet fuel mixtures. Dermatitis is one of the major health concerns associated with these exposures. In the past, separate absorption and toxicity studies have been conducted to find the etiology of such skin disorders. There was a need for integrated absorption and toxicity studies to define the causative constituents of jet fuel responsible for skin irritation. The focus of this thesis was to study the percutaneous absorption and to identify the hydrocarbons (HC) causing irritation in jet fuels so that preventive measures could be taken in the future. The initial study was conducted to understand the possible mechanism for additive interactions on hydrocarbon absorption/disposition in silastic, porcine skin and isolated perfused porcine skin flap (IPPSF) models. The influence of JP-8 (100) additives (MDA, BHT, 8Q405) on the dermal kinetics of 14C-naphthalene and 14C/3H-dodecane as markers of HC absorption was evaluated. This study indicated that individual and combination of additives influenced marker disposition in different membranes. MDA was a significant suppressor while BHT was a significant enhancer of naphthalene absorption in IPPSF. The 8Q405 significantly reduced naphthalene content in dosed silastic and skin indicating a direct interaction between additive and marker HC. Similarly, the individual MDA and BHT significantly retained naphthalene in the stratum corneum of porcine skin, but the combination of both of these additives statistically decreased the marker retention in the stratum corneum suggesting a potential biological interaction. This study concluded that all components of a chemical mixture should be assessed since the effects of single components administered alone or as pairs may be confounded when all are present in the complete mixture. However, this study indicated that the marker HC

  18. Sound absorption study on acoustic panel from kapok fiber and egg tray

    Science.gov (United States)

    Kaamin, Masiri; Mahir, Nurul Syazwani Mohd; Kadir, Aslila Abd; Hamid, Nor Baizura; Mokhtar, Mardiha; Ngadiman, Norhayati

    2017-12-01

    Noise also known as a sound, especially one that is loud or unpleasant or that causes disruption. The level of noise can be reduced by using sound absorption panel. Currently, the market produces sound absorption panel, which use synthetic fibers that can cause harmful effects to the health of consumers. An awareness of using natural fibers from natural materials gets attention of some parties to use it as a sound absorbing material. Therefore, this study was conducted to investigate the potential of sound absorption panel using egg trays and kapok fibers. The test involved in this study was impedance tube test which aims to get sound absorption coefficient (SAC). The results showed that there was good sound absorption at low frequency from 0 Hz up to 900 Hz where the maximum absorption coefficient was 0.950 while the maximum absorption at high frequencies was 0.799. Through the noise reduction coefficient (NRC), the material produced NRC of 0.57 indicates that the materials are very absorbing. In addition, the reverberation room test was carried out to get the value of reverberation time (RT) in unit seconds. Overall this panel showed good results at low frequencies between 0 Hz up to 1500 Hz. In that range of frequency, the maximum reverberation time for the panel was 3.784 seconds compared to the maximum reverberation time for an empty room was 5.798 seconds. This study indicated that kapok fiber and egg tray as the material of absorption panel has a potential as environmental and cheap products in absorbing sound at low frequency.

  19. 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

  20. Spectroscopic properties for identifying sapphire samples from Ban Bo Kaew, Phrae Province, Thailand

    Science.gov (United States)

    Mogmued, J.; Monarumit, N.; Won-in, K.; Satitkune, S.

    2017-09-01

    Gemstone commercial is a high revenue for Thailand especially ruby and sapphire. Moreover, Phrae is a potential gem field located in the northern part of Thailand. The studies of spectroscopic properties are mainly to identify gemstone using advanced techniques (e.g. UV-Vis-NIR spectrophotometry, FTIR spectrometry and Raman spectroscopy). Typically, UV-Vis-NIR spectrophotometry is a technique to study the cause of color in gemstones. FTIR spectrometry is a technique to study the functional groups in gem-materials. Raman pattern can be applied to identify the mineral inclusions in gemstones. In this study, the natural sapphires from Ban Bo Kaew were divided into two groups based on colors including blue and green. The samples were analyzed by UV-Vis-NIR spectrophotometer, FTIR spectrometer and Raman spectroscope for studying spectroscopic properties. According to UV-Vis-NIR spectra, the blue sapphires show higher Fe3+/Ti4+ and Fe2+/Fe3+ absorption peaks than those of green sapphires. Otherwise, green sapphires display higher Fe3+/Fe3+ absorption peaks than blue sapphires. The FTIR spectra of both blue and green sapphire samples show the absorption peaks of -OH,-CH and CO2. The mineral inclusions such as ferrocolumbite and rutile in sapphires from this area were observed by Raman spectroscope. The spectroscopic properties of sapphire samples from Ban Bo Kaew, Phrae Province, Thailand are applied to be the specific evidence for gemstone identification.

  1. Study on CO{sub 2} absorption enhancement by adding active carbon particles into MEA solution

    Energy Technology Data Exchange (ETDEWEB)

    Qian, Juan; Sun, Rui; Ma, Lian; Sun, Shaozeng [Harbin Institute of Technology, Harbin (China). School of Energy Science and Engineering

    2013-07-01

    The chemical absorption of CO{sub 2} is generally recognized as the most efficient post-combustion technology of CO{sub 2} separation at present. A study on CO{sub 2} absorption enhancement by adding small particles of active carbon into MEA solution is investigated within a self-designed glass stirring tank. Experiments of different particle loadings and different particle sizes have been conducted. When active carbon particle concentration is fewer, compared to the absorption rate of CO{sub 2} gas absorbed by MEA aqueous solution, the role of active carbon adsorption CO{sub 2} gas is negligible. The enhancement efficiency of CO{sub 2} absorption could be improved by 10% to the upmost in this liquid-particle system.

  2. Study of absorption and re-emission processes in a ternary liquid scintillation system

    International Nuclear Information System (INIS)

    Xiao Hualin; Wang Naiyan; Li Xiaobo; Cao Jun; Wen Liangjian; Zheng Dong

    2010-01-01

    Liquid scintillators are widely used as the neutrino target in neutrino experiments. The absorption and emission of different components of a ternary liquid scintillator (Linear Alkyl Benzene (LAB) as the solvent, 2, 5-diphenyloxazole (PPO) as the fluor and p-bis-(o-methylstyryl)-benzene (bis-MSB) as wavelength shifter) are studied. It is shown that the absorption of this liquid scintillator is dominant by LAB and PPO at wavelengths less than 349 nm, and the absorption by bis-MSB becomes prevalent at the wavelength larger than 349 nm. The fluorescence quantum yields, which are the key parameters to model the absorption and re-emission processes in large liquid scintillation detectors, are measured. (authors)

  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. Parameter study of self-absorption effects in Total Reflection X-ray Fluorescence-X-ray Absorption Near Edge Structure analysis of arsenic

    International Nuclear Information System (INIS)

    Meirer, F.; Pepponi, G.; Streli, C.; Wobrauschek, P.; Kregsamer, P.; Zoeger, N.; Falkenberg, G.

    2008-01-01

    Total reflection X-ray Fluorescence (TXRF) analysis in combination with X-ray Absorption Near Edge Structure (XANES) analysis is a powerful method to perform chemical speciation studies at trace element levels. However, when measuring samples with higher concentrations and in particular standards, damping of the oscillations is observed. In this study the influence of self-absorption effects on TXRF-XANES measurements was investigated by comparing measurements with theoretical calculations. As(V) standard solutions were prepared at various concentrations and dried on flat substrates. The measurements showed a correlation between the damping of the oscillations and the As mass deposited. A Monte-Carlo simulation was developed using data of the samples shapes obtained from confocal white light microscopy. The results showed good agreement with the measurements; they confirmed that the key parameters are the density of the investigated atom in the dried residues and the shape of the residue, parameters that combined define the total mass crossed by a certain portion of the incident beam. The study presents a simple approach for an a priori evaluation of the self-absorption in TXRF X-ray absorption studies. The consequences for Extended X-ray Absorption Fine Structure (EXAFS) and XANES measurements under grazing incidence conditions are discussed, leading to the conclusion that the damping of the oscillations seems to make EXAFS of concentrated samples non feasible. For XANES 'fingerprint' analysis samples should be prepared with a deposited mass and sample shape leading to an acceptable absorption for the actual investigation

  5. Spectroscopic studies on di-pophyrin rotor as micro-viscosity sensor

    Science.gov (United States)

    Doan, H.; Raut, S.; Kimbal, J.; Gryczynski, Z.; Dzyuba, S.; Balaz, M.

    2015-03-01

    In typical biological systems the fluid compartment makes up more than 70% percent of the system weight. A variety of mass and signal transportation as well as intermolecular interactions are often governed by viscosity. It is important to be able to measure/estimate viscosity and detect the changes in viscosity upon various stimulations. Understanding the influence of changes in viscosity is crucial and development of the molecular systems that sensitive to micro-viscosity is a goal of many researches. Molecular rotors have been considered the potential target since they present enhanced sensitivity to local viscosity that can strongly restrict molecular rotation. To understand the mechanics of rotor interaction with the environment we have been studied conjugated pophyrin-dimer rotor (DP) that emit in the near IR. Our goal is to investigate the photo physical properties such as absorption, transition moment orientation, emission and excitation, polarization anisotropy and fluorescence lifetime in various mediums of different viscosities from ethanol to poly vinyl alcohol (PVA) matrices. The results imply the influences of the medium's viscosity on the two distinct confirmations: planar and twisted conformations of DP. Linear dichroism from polarized absorption in PVA matrices shows various orientations of transition moments. Excitation anisotropy shows similar transition splitting between two conformations. Time resolved intensity decay at two different observations confirms the two different emission states and furthermore the communication between the two states in the form of energy transfer upon excitation.

  6. Electronic state of cerium-based catalysts studied by spectroscopic methods (XPS, XAS)

    International Nuclear Information System (INIS)

    Le Normand, F.; Bernhardt, P.; Hilaire, L.; Kili, K.; Maire, G.; Krill, G.

    1987-01-01

    X-ray Photoelectron Spectroscopy (XPS) of the 3d core level of cerium and X-ray Absorption Spectroscopy (XAS) of the L III absorption edge of cerium have been used to study Pd/CeO 2 , Pd-Ce/γAl 2 O 3 and Ce/γAl 2 O 3 catalysts. The oxidation state of cerium was found to decrease with decreasing amounts of cerium on the surface. It was quite close to III for very low contents of cerium (2-3%). For higher cerium contents the oxidation state was nearer to IV but differences between the two methods were found, owing to the fact that XAS is a volume sensitive probe. The oxidation state of cerium was also lower for Pd-Ce/γAl 2 O 3 than for Ce/γAl 2 O 3 , suggesting the formation of Ce III OCl, chlorine coming from the precursor salt of palladium. 15 refs.; 5 figs.; 1 table

  7. Optical band gap and spectroscopic study of lithium alumino silicate glass containing Y3+ ions.

    Science.gov (United States)

    Shakeri, M S; Rezvani, M

    2011-09-01

    The effect of different amounts of Y2O3 dopant on lithium alumino silicate (LAS) glass has been studied in this work. Glasses having 14.8Li2O-20Al2O3-65.2SiO2 (wt%) composition accompanied with Y2O3 dopant were prepared by normal melting process. In order to calculate the absorption coefficient of samples, transmittance and reflectance spectra of polished samples were measured in the room temperature. Optical properties i.e. Fermi energy level, direct and indirect optical band gaps and Urbach energy were calculated using functionality of extinction coefficient from Fermi-Dirac distribution function, Tauc's plot and the exponential part of absorption coefficient diagram, respectively. It has been clarified that variation in mentioned optical parameters is associated with the changes in physical properties of samples i.e. density or molar mass. On the other hand, increasing of Y3+ ions in the glassy microstructure of samples provides a semiconducting character to LAS glass by reducing the direct and indirect optical band gaps of glass samples from 1.97 to 1.67 and 3.46 to 2.1 (eV), respectively. These changes could be attributed to the role of Y3+ ions as the network former in the track of SiO4 tetrahedrals. Copyright © 2011 Elsevier B.V. All rights reserved.

  8. X-ray spectroscopic studies of uranium transformations in microbial cultures

    International Nuclear Information System (INIS)

    Dodge, C.J.; Francis, A.J.; Clayton, C.R.

    1995-01-01

    Microbial transformations of uranyl nitrate, U:citric acid, and mixed metal U:Fe:citric acid complex were investigated. X-ray photoelectron spectroscopy (XPS) and X-ray absorption near edge structure (XANES) analyses showed that soluble U 6+ was reduced to insoluble U 4+ by Clostridium sp. and was associated with the bacterial surface, whereas U 3+ was observed within the biomass. Uranium forms a binuclear complex with citric acid involving two carboxylic acid groups and the hydroxyl group. Biodegradation studies of U:citric acid and U:Fe:citric acid complexes using Pseudomonas fluorescens showed they were recalcitrant. The lack of biodegradation was due to the nature of the metal-citrate complex species and not due to toxicity. Characterization of the mixed metal U:Fe:citric acid complex by extended X-ray absorption fine structure (EXAFS) indicated that Fe was associated with the U and citric acid, resulting in formation of a bionuclear mixed metal citrate complex

  9. EPR and optical spectroscopic studies of neutral free radicals in an adamantane matrix

    International Nuclear Information System (INIS)

    Jordan, J.E.

    1975-03-01

    Recent work in our laboratory has demonstrated that neutral free radicals produced by x-irradiation and trapped in adamantane exhibit exceedingly long lifetimes because of the lack of rapid diffusion in the solid matrix. This observation and the fact that samples can be pressed into pellets with high optical transparency in the visible and near uv regions of the spectrum suggested to us that this unique matrix might be used for studying the optical properties of free radicals. The results of a wide variety of experiments of this type are described in this thesis. These include experiments in which secondary free radicals are produced by photoinduced decomposition of primary free radicals by selective irradiation with visible light, the observation of strong optical absorption spectra of free radicals at room temperature using a Cary 14 spectrophotometer, the finding that certain free radicals exhibit strong, visible fluorescence when irradiated with uv light, and the discovery that the absorption intensity of multiplicity-forbidden transition in singlet and doublet state species is enhanced relative to spin-allowed transitions by at least three orders of magnitude. An analysis of these results in terms of molecular orbital theory is given, and experiments designed to obtain the epr spectra of electronically-excited states of free radicals are described

  10. Studies on the effect of AgNP binding on α-amylase structure of porcine pancreas and Bacillus subtilis by multi-spectroscopic methods

    Energy Technology Data Exchange (ETDEWEB)

    Ernest, Vinita; Sekar, Gajalakshmi; Mukherjee, Amitava; Chandrasekaran, N., E-mail: nchandrasekaran@vit.ac.in

    2014-02-15

    Functionalizing silver nanoparticles (AgNPs) with biomolecules have a number of applications in catalysis, sensing, pharmaceutics and therapy. For the first time, herein we report the interaction of amylase-AgNPs through various spectroscopic techniques. AgNPs are synthesized and characterized by UV–vis spectroscopy, transmission electron microscopy (TEM) and Dynamic Light Scattering (DLS). The binding of AgNPs to α-amylase are investigated by UV–vis, fluorescence, circular dichroism and FTIR spectroscopic techniques. Absorption intensity and Stern–Volmer plots confirmed the formation of the ground state complex with AgNPs. The quenching of the intrinsic protein fluorescence in the presence of different concentrations of AgNP was observed. The apparent binding constant (K) and number of binding sites (n) was calculated from the Stern–Volmer plot was found to be 4.92×10{sup 3}, 3.8×10{sup 3} and 1.57, 1.3 for porcine pancreas and Bacillus subtilis α-amylase, respectively. Far-UV CD studies revealed the characteristic dichoric band at 222 nm for α-helical structure was shifted to 215 nm in porcine pancreatic α-amylase upon AgNP binding. Further, structural conformation change with peak shifts and the possible binding residues was confirmed through FTIR spectroscopy. -- Highlights: • AgNPs were synthesized using modified Creighton's method and characterized. • Structural changes analyzed by UV–vis, fluorescence spectroscopy. • CD and FTIR spectra reveal the secondary structure conformation change. • Potential application in food industry.

  11. Studies on the effect of AgNP binding on α-amylase structure of porcine pancreas and Bacillus subtilis by multi-spectroscopic methods

    International Nuclear Information System (INIS)

    Ernest, Vinita; Sekar, Gajalakshmi; Mukherjee, Amitava; Chandrasekaran, N.

    2014-01-01

    Functionalizing silver nanoparticles (AgNPs) with biomolecules have a number of applications in catalysis, sensing, pharmaceutics and therapy. For the first time, herein we report the interaction of amylase-AgNPs through various spectroscopic techniques. AgNPs are synthesized and characterized by UV–vis spectroscopy, transmission electron microscopy (TEM) and Dynamic Light Scattering (DLS). The binding of AgNPs to α-amylase are investigated by UV–vis, fluorescence, circular dichroism and FTIR spectroscopic techniques. Absorption intensity and Stern–Volmer plots confirmed the formation of the ground state complex with AgNPs. The quenching of the intrinsic protein fluorescence in the presence of different concentrations of AgNP was observed. The apparent binding constant (K) and number of binding sites (n) was calculated from the Stern–Volmer plot was found to be 4.92×10 3 , 3.8×10 3 and 1.57, 1.3 for porcine pancreas and Bacillus subtilis α-amylase, respectively. Far-UV CD studies revealed the characteristic dichoric band at 222 nm for α-helical structure was shifted to 215 nm in porcine pancreatic α-amylase upon AgNP binding. Further, structural conformation change with peak shifts and the possible binding residues was confirmed through FTIR spectroscopy. -- Highlights: • AgNPs were synthesized using modified Creighton's method and characterized. • Structural changes analyzed by UV–vis, fluorescence spectroscopy. • CD and FTIR spectra reveal the secondary structure conformation change. • Potential application in food industry

  12. 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.

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

    Energy Technology Data Exchange (ETDEWEB)

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

    1995-12-06

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

  14. 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)

  15. 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

  16. Study of Material Moisture Measurement Method and Instrument by the Combination of Fast Neutron Absorption and γ Absorption

    International Nuclear Information System (INIS)

    Hou Chaoqin; Gong Yalin; Zhang Wei; Shang Qingmin; Li Yanfeng; Gou Qiangyuan; Yin Deyou

    2010-01-01

    To solve the problem of on-line sinter moisture measurement in the iron making plant, we developed material moisture measurement method and instrument by the combination of fast neutron absorption and y-absorption. It overcomes the present existed problems of other moisture meters for the sinter. Compare with microwave moisture meter, the measurement dose not affected by conductance and magnetism of material; to infrared moisture meter, the measurement result dose not influenced by colour and light-reflect performance of material surface, dose not influenced by changes of material kind; to slow neutron scatter moisture meter, the measurement dose not affected by density of material and thickness of hopper wall; to the moisture measurement meter which combined by slow neutron penetrate through and y-absorption, there are definite math model and good linear relation between the measurement values, and the measurement dose not affected by material thickness, changes of material form and component. (authors)

  17. Folate absorption

    International Nuclear Information System (INIS)

    Baker, S.J.

    1976-01-01

    Folate is the generic term given to numerous compounds of pteroic acid with glutamic acid. Knowledge of absorption is limited because of the complexities introduced by the variety of compounds and because of the inadequacy of investigational methods. Two assay methods are in use, namely microbiological and radioactive. Techniques used to study absorption include measurement of urinary excretion, serum concentration, faecal excretion, intestinal perfusion, and haematological response. It is probably necessary to test absorption of both pteroylmonoglutamic acid and one or more polyglutamates, and such tests would be facilitated by availability of synthesized compounds labelled with radioactive tracers at specifically selected sites. (author)

  18. 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

  19. 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

  20. 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