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Sample records for nacl structure compounds

  1. Measurement and Modeling of Setschenow Constants for Selected Hydrophilic Compounds in NaCl and CaCl2 Simulated Carbon Storage Brines.

    Science.gov (United States)

    Burant, Aniela; Lowry, Gregory V; Karamalidis, Athanasios K

    2017-06-20

    Carbon capture, utilization, and storage (CCUS), a climate change mitigation strategy, along with unconventional oil and gas extraction, generates enormous volumes of produced water containing high salt concentrations and a litany of organic compounds. Understanding the aqueous solubility of organic compounds related to these operations is important for water treatment and reuse alternatives, as well as risk assessment purposes. The well-established Setschenow equation can be used to determine the effect of salts on aqueous solubility. However, there is a lack of reported Setschenow constants, especially for polar organic compounds. In this study, the Setschenow constants for selected hydrophilic organic compounds were experimentally determined, and linear free energy models for predicting the Setschenow constant of organic chemicals in concentrated brines were developed. Solid phase microextraction was employed to measure the salting-out behavior of six selected hydrophilic compounds up to 5 M NaCl and 2 M CaCl 2 and in Na-Ca-Cl brines. All compounds, which include phenol, p-cresol, hydroquinone, pyrrole, hexanoic acid, and 9-hydroxyfluorene, exhibited log-linear behavior up to these concentrations, meaning Setschenow constants previously measured at low salt concentrations can be extrapolated up to high salt concentrations for hydrophilic compounds. Setschenow constants measured in NaCl and CaCl 2 brines are additive for the compounds measured here; meaning Setschenow constants measured in single salt solutions can be used in multiple salt solutions. The hydrophilic compounds in this study were selected to elucidate differences in salting-out behavior based on their chemical structure. Using data from this study, as well as literature data, linear free energy relationships (LFERs) for prediction of NaCl, CaCl 2 , LiCl, and NaBr Setschenow constants were developed and validated. Two LFERs were improved. One LFER uses the Abraham solvation parameters, which include

  2. Evolutionary Structure Prediction of Stoichiometric Compounds

    Science.gov (United States)

    Zhu, Qiang; Oganov, Artem

    2014-03-01

    In general, for a given ionic compound AmBn\\ at ambient pressure condition, its stoichiometry reflects the valence state ratio between per chemical specie (i.e., the charges for each anion and cation). However, compounds under high pressure exhibit significantly behavior, compared to those analogs at ambient condition. Here we developed a method to solve the crystal structure prediction problem based on the evolutionary algorithms, which can predict both the stable compounds and their crystal structures at arbitrary P,T-conditions, given just the set of chemical elements. By applying this method to a wide range of binary ionic systems (Na-Cl, Mg-O, Xe-O, Cs-F, etc), we discovered a lot of compounds with brand new stoichimetries which can become thermodynamically stable. Further electronic structure analysis on these novel compounds indicates that several factors can contribute to this extraordinary phenomenon: (1) polyatomic anions; (2) free electron localization; (3) emergence of new valence states; (4) metallization. In particular, part of the results have been confirmed by experiment, which warrants that this approach can play a crucial role in new materials design under extreme pressure conditions. This work is funded by DARPA (Grants No. W31P4Q1210008 and W31P4Q1310005), NSF (EAR-1114313 and DMR-1231586).

  3. Synthesis of NaCl Single Crystals with Defined Morphologies as Templates for Fabricating Hollow Nano/micro-structures

    DEFF Research Database (Denmark)

    Wang, B.B.; Jin, P.; Yue, Yuanzheng

    2015-01-01

    . These naturally abundant NaCl single crystal templates are water-soluble, environmentally-friendly and uniform in both geometry and size, and hence are ideal for preparing high quality hollow nano/micro structures. The new approach may have the potential to replace the conventional hard or soft template...... approaches. Furthermore, this work has revealed the formation mechanism of nano/micron NaCl crystals with different sizes and geometries....

  4. Curcuminoid Compounds Isolated from Curcuma domestica Val. as Corrosion Inhibitor Towards Carbon Steel in 1 % NaCl Solution

    International Nuclear Information System (INIS)

    Kandias, D.; Bundjali, B.; Wahyuningrum, D.

    2011-01-01

    The corrosion inhibitor of carbon steel in 1 % NaCl solution by curcuminoids has been studied at 27 degree Celsius using weight loss and electrochemical method. The determination of corrosion inhibition efficiency (% eff) utilising weight loss method at the concentration of 80 ppm showed the best result of 78.70 % for third isolated fraction. Further determination utilising Tafel method showed the following results: raw pure extract of curcuminoid gave 89.88 % at 50 ppm; the first isolated fraction gave 46.50 % at 80 ppm; the second isolated fraction gave 44.83 % at 30 ppm; and the third isolated fraction gave 92.44 % at 70 ppm. Based on the analysis of Tafel extrapolation curve, the raw pure extract and the third fraction of curcuminoid acted as anodic inhibitor, whereas the first and the second fraction performed as cathodic inhibitors. The evaluations of synergism parameter (S θ ) indicate that the enhancement in inhibition efficiency towards raw pure extract was caused by the presence of second and third fractions as cathodic and anodic inhibitors. The contribution of steric hindrance of methoxy groups in curcuminoid structure causes the decrease in curcuminoid activity to be adsorbed on the electrode (carbon steel) surface. (author)

  5. Growth, structure and magnetic properties of FePt nanostructures on NaCl(001) and MgO(001)

    International Nuclear Information System (INIS)

    Liscio, F; Maret, M; Doisneau-Cottignies, B; Makarov, D; Albrecht, M; Roussel, H

    2010-01-01

    A comparison of the structural and magnetic properties of FePt nanostructures grown at different temperatures on NaCl(001) and MgO(001) substrates is presented. A strong influence of the deposition temperature on the epitaxial growth as well as on the size distribution of FePt nanostructures grown on NaCl substrates is observed. In spite of a large lattice mismatch between FePt and NaCl, a 'cube-over-cube' growth of nanostructures with a narrow size distribution was achieved at 520 K. Moreover, the growth of FePt nanostructures on NaCl(001) is not preceded by the formation of a wetting layer as observed on MgO(001). The higher degree of L1 0 chemical ordering in FePt nanostructures grown on MgO(001) accompanied by the absence of L1 0 variants with an in-plane tetragonal c-axis indicates that the tensile epitaxial stress induced by the MgO substrate is a key factor in the formation of the L1 0 phase with an out-of-plane c-axis. Superparamagnetic behavior is revealed for the FePt nanostructures grown on NaCl(001) due to their small size and relatively poor chemical order.

  6. Domain structure of human complement C4b extends with increasing NaCl concentration: implications for its regulatory mechanism.

    Science.gov (United States)

    Fung, Ka Wai; Wright, David W; Gor, Jayesh; Swann, Marcus J; Perkins, Stephen J

    2016-12-01

    During the activation of complement C4 to C4b, the exposure of its thioester domain (TED) is crucial for the attachment of C4b to activator surfaces. In the C4b crystal structure, TED forms an Arg 104 -Glu 1032 salt bridge to tether its neighbouring macroglobulin (MG1) domain. Here, we examined the C4b domain structure to test whether this salt bridge affects its conformation. Dual polarisation interferometry of C4b immobilised at a sensor surface showed that the maximum thickness of C4b increased by 0.46 nm with an increase in NaCl concentration from 50 to 175 mM NaCl. Analytical ultracentrifugation showed that the sedimentation coefficient s 20,w of monomeric C4b of 8.41 S in 50 mM NaCl buffer decreased to 7.98 S in 137 mM NaCl buffer, indicating that C4b became more extended. Small angle X-ray scattering reported similar R G values of 4.89-4.90 nm for C4b in 137-250 mM NaCl. Atomistic scattering modelling of the C4b conformation showed that TED and the MG1 domain were separated by 4.7 nm in 137-250 mM NaCl and this is greater than that of 4.0 nm in the C4b crystal structure. Our data reveal that in low NaCl concentrations, both at surfaces and in solution, C4b forms compact TED-MG1 structures. In solution, physiologically relevant NaCl concentrations lead to the separation of the TED and MG1 domain, making C4b less capable of binding to its complement regulators. These conformational changes are similar to those seen previously for complement C3b, confirming the importance of this salt bridge for regulating both C4b and C3b. © 2016 The Author(s).

  7. The structures of binary compounds

    CERN Document Server

    Hafner, J; Jensen, WB; Majewski, JA; Mathis, K; Villars, P; Vogl, P; de Boer, FR

    1990-01-01

    - Up-to-date compilation of the experimental data on the structures of binary compounds by Villars and colleagues. - Coloured structure maps which order the compounds into their respective structural domains and present for the first time the local co-ordination polyhedra for the 150 most frequently occurring structure types, pedagogically very helpful and useful in the search for new materials with a required crystal structure. - Crystal co-ordination formulas: a flexible notation for the interpretation of solid-state structures by chemist Bill Jensen. - Recent important advances in unders

  8. Systematic UHV-AFM experiments on Na nano-particles and nano-structures in NaCl

    NARCIS (Netherlands)

    Sugonyako, A.V.; Turkin, A.A.; Gaynutdinov, R.; Vainshtein, D.I.; Hartog, H.W. den; Bukharaev, A.A.

    2005-01-01

    Results of systematic AFM (atomic force microscopy) experiments on heavily and moderatly irradiated NaCl samples are presented. The sodium nanoparticles and structures of nanoparticles are poduced in sodium chloride during irradiation. The AFM images of the nanoparticles have been obtained in ultra

  9. Effects of NaCl and soaking temperature on the phenolic compounds, α-tocopherol, γ-oryzanol and fatty acids of glutinous rice.

    Science.gov (United States)

    Thammapat, Pornpisanu; Meeso, Naret; Siriamornpun, Sirithon

    2015-05-15

    Soaking is one of the important steps of the parboiling process. In this study, we investigated the effect of changes in different sodium chloride (NaCl) content (0%, 1.5% and 3.0% NaCl, w/v) of soaking media and soaking temperatures (30°C, 45°C and 60°C) on the phenolic compounds (α-tocopherol, γ-oryzanol) and on the fatty acids of glutinous rice, compared with unsoaked samples. Overall, the total phenolic content, total phenolic acids, γ-oryzanol, saturated fatty acid and mono-unsaturated fatty acid of the glutinous rice showed an increasing trend as NaCl content and soaking temperature increased, while α-tocopherol and polyunsaturated fatty acids decreased. Soaking at 3.0% NaCl provided the highest total phenolic content, total phenolic acids and γ-oryzanol (0.2mg GAE/g, 63.61 μg/g and 139.76 mg/100g, respectively) for the soaking treatments tested. Nevertheless, the amount of α-tocopherol and polyunsaturated fatty acid were found to be the highest (18.30/100g and 39.74%, respectively) in unsoaked rice. Copyright © 2014 Elsevier Ltd. All rights reserved.

  10. The relation between lattice parameters of NaCl type U, Np and Pu compounds and their magnetic and binding properties

    International Nuclear Information System (INIS)

    Ohmichi, Toshihiko; Arai, Yasuo

    1992-01-01

    The lattice parameters of NaCl type uranium, neptunium and plutonium compounds are analyzed using Pauling equation. The numbers of bonding electrons and localized electrons of the compounds are calculated using the single bond radius by Pauling for metalloids and assumed ones for the actinides. The number of bonding electrons per unit bonding length can be correlated linearly with the uranium compounds. The number of localized electrons is found to have a speculative relation with magnetic properties, in particular magnetic moments in ordered state; excluding some compounds, the magnetic moments increase at a gradient of 45 degrees with increasing localized electrons in the range up to about 2.5 and then decrease to zero value roughly at a same gradient with increasing localized electrons. (author)

  11. Morphological, Physiological, and Structural Responses of Two Species of Artemisia to NaCl Stress

    Directory of Open Access Journals (Sweden)

    Zhi-Yong Guan

    2013-01-01

    Full Text Available Effects of salt stress on Artemisia scoparia and A. vulgaris “Variegate” were examined. A. scoparia leaves became withered under NaCl treatment, whereas A. vulgaris “Variegate” leaves were not remarkably affected. Chlorophyll content decreased in both species, with a higher reduction in A. scoparia. Contents of proline, MDA, soluble carbohydrate, and Na+ increased in both species under salt stress, but A. vulgaris “Variegate” had higher level of proline and soluble carbohydrate and lower level of MDA and Na+. The ratios of K+/Na+, Ca2+/Na+, and Mg2+/Na+ in A. vulgaris “Variegate” under NaCl stress were higher. Moreover, A. vulgaris “Variegate” had higher transport selectivity of K+/Na+ from root to stem, stem to middle mature leaves, and upper newly developed leaves than A. scoparia under NaCl stress. A. vulgaris “Variegate” chloroplast maintained its morphological integrity under NaCl stress, whereas A. scoparia chloroplast lost integrity. The results indicated that A. scoparia is more sensitive to salt stress than A. vulgaris “Variegate.” Salt tolerance is mainly related to the ability of regulating osmotic pressure through the accumulation of soluble carbohydrates and proline, and the gradient distribution of K+ between roots and leaves was also contributed to osmotic pressure adjustment and improvement of plant salt tolerance.

  12. AFM of metallic nano-particles and nano-structures in heavily irradiated NaCl

    NARCIS (Netherlands)

    Gaynutdinov, R; Vainshtein, DI; Hak, SJ; Tolstikhina, A; Den Hartog, HW

    2003-01-01

    AFM investigations are reported for heavily, electron irradiated NaCl crystals in ultra high vacuum (UHV) in the non-contact mode-with an UHV AFM/STM Omicron system. To avoid chemical reactions between the radiolytic Na and oxygen and water, the irradiated samples were cleaved and prepared for the

  13. Systematic UHV-AFM experiments on Na nano-particles and nano-structures in NaCl

    OpenAIRE

    Sugonyako, A.V.; Turkin, A.A.; Gaynutdinov, R.; Vainshtein, D.I.; Hartog, H.W. den; Bukharaev, A.A.

    2005-01-01

    Results of systematic AFM (atomic force microscopy) experiments on heavily and moderatly irradiated NaCl samples are presented. The sodium nanoparticles and structures of nanoparticles are poduced in sodium chloride during irradiation. The AFM images of the nanoparticles have been obtained in ultra high vacuum (UHV) in the non-contact mode with an Omicron UHV AFM/STM system. The sizes and arrangements of the observed particles depend on the irradiation conditions. The melting behaviour of the...

  14. AFM of metallic nano-particles and nano-structures in heavily irradiated NaCl

    OpenAIRE

    Gaynutdinov, R; Vainshtein, DI; Hak, SJ; Tolstikhina, A; Den Hartog, HW

    2003-01-01

    AFM investigations are reported for heavily, electron irradiated NaCl crystals in ultra high vacuum (UHV) in the non-contact mode-with an UHV AFM/STM Omicron system. To avoid chemical reactions between the radiolytic Na and oxygen and water, the irradiated samples were cleaved and prepared for the experiments in UHV At the surface of freshly cleaved samples, we have observed sodium nano-precipitates with shapes, which depend on the irradiation dose and the volume fraction of the radiolytic Na...

  15. Electrochemistry of oxygen-free curium compounds in fused NaCl-2CsCl eutectic

    International Nuclear Information System (INIS)

    Osipenko, A.; Maershin, A.; Smolenski, V.; Novoselova, A.; Kormilitsyn, M.; Bychkov, A.

    2010-01-01

    This work presents the electrochemical study of Cm(III) in fused NaCl-2CsCl eutectic in the temperature range 823-1023 K. Transient electrochemical techniques such as cyclic, differential pulse and square wave voltammetry, and chronopotentiometry have been used in order to investigate the reduction mechanism of curium ions up to the metal. The results obtained show that the reduction reaction takes place in a single step Cm(III)+3e-bar →Cm(0). The diffusion coefficient of [CmCl 6 ] 3- complex ions was determined by cyclic voltammetry at different temperatures by applying the Berzins-Delahay equation. The validity of the Arrhenius law was also verified and the activation energy for diffusion was found to be 44.46 kJ/mol. The apparent standard electrode potential of the redox couple Cm(III)/Cm(0) was found by chronopotentiometry at several temperatures. The thermodynamic properties of curium trichloride have also been calculated.

  16. Importance of van der Waals interaction on structural, vibrational, and thermodynamic properties of NaCl

    Science.gov (United States)

    Marcondes, Michel L.; Wentzcovitch, Renata M.; Assali, Lucy V. C.

    2018-05-01

    Thermal equations of state (EOS) are essential in several scientific domains. However, experimental determination of EOS parameters may be limited at extreme conditions, therefore, ab initio calculations have become an important method to obtain them. Density functional theory (DFT) and its extensions with various degrees of approximations for the exchange and correlation (XC) energy is the method of choice, but large errors in the EOS parameters are still common. The alkali halides have been problematic from the onset of this field and the quest for appropriate DFT functionals for such ionic and relatively weakly bonded systems has remained an active topic of research. Here we use DFT + van der Waals functionals to calculate vibrational properties, thermal EOS, thermodynamic properties, and the B1 to B2 phase boundary of NaCl with high precision. Our results reveal a remarkable improvement over the performance of standard local density approximation and generalized gradient approximation functionals for all these properties and phase transition boundary, as well as great sensitivity of anharmonic effects on the choice of XC functional.

  17. Structure of formations on the NaCl monocrystal surface following simultaneous irradiation of it by hydrocarbon molecule flow and Ne/sup +/ ion beam

    Energy Technology Data Exchange (ETDEWEB)

    Derevyanchenko, A S; Palatnik, L S; Martynov, I S; Seryugin, A L; Gritsyna, V V; Koval' , A G; Kiyan, T S; Fogel' , Ya M [Khar' kovskii Gosudarstvennyi Univ. (Ukrainian SSR)

    1975-07-01

    The structure of a film growing on the surface of NaCl crystal with a simultaneous irradiation of the film with molecules of hydrocarbons and Ne ions has been investigated. At the first stage of formation the film has a net structure of graphite with an abnormally large internet distance. At the subsequent stage of growing hollow spherulites are formed in the film, their walls having the structure of the third phase of carbon - carbine and dendrites - crystals with the structure of NaCl forming inside of the growing film.

  18. Influence of partial replacement of NaCl with KCl on profiles of volatile compounds in dry-cured bacon during processing.

    Science.gov (United States)

    Wu, Haizhou; Zhuang, Hong; Zhang, Yingyang; Tang, Jing; Yu, Xiang; Long, Men; Wang, Jiamei; Zhang, Jianhao

    2015-04-01

    This study investigated the influence of partial substitution of NaCl with KCl on the formation of volatile compounds in bacons during processing using a purge and trap dynamic headspace GC/MS system. Three substitutions were 0% KCl (I), 40% KCl (II), and 70% KCl (III). The profiles of the volatile compounds significantly changed during processing, particularly during the drying/ripening. At the end of process, the bacons from substitution III formed significantly higher levels of lipid-derived volatiles, such as straight chain aldehydes, hydrocarbons than bacons from substitution I and II, whereas the latter formed higher levels of volatiles from amino acid degradation such as 3-methylbutanal. There were very few differences in volatile formation between 0% and 40% KCl application. These results suggest that K(+) substitution of Na(+) by more than 40% may significantly change profiles of volatiles in finished dry-cured bacons and therefore would result in changes in the product aroma and/or flavour. Copyright © 2014 Elsevier Ltd. All rights reserved.

  19. Structural and optical properties of a NaCl single crystal doped with CuO nanocrystals

    International Nuclear Information System (INIS)

    Addala, S.; Bouhdjer, L.; Halimi, O.; Boudine, B.; Sebais, M.; Chala, A.; Bouhdjar, A.

    2013-01-01

    A cupric oxide (CuO) nanocrystal-doped NaCl single crystal and a pure NaCl single crystal are grown by using the Czochralski (Cz) method. A number of techniques, including X-ray diffraction (XRD), scanning electron microscopy (SEM), energy dispersive X-ray (EDX) analysis, Fourier transform infrared (FT-IR) spectroscopy, Raman spectroscopy, optical absorption in the UV—visible range, and photoluminescence (PL) spectroscopy are used to characterize the obtained NaCl and NaCl:CuO crystals. It is observed that the average radius of CuO crystallites in NaCl:CuO crystal is about 29.87 nm, as derived from the XRD data analysis. Moreover, FT-IR and Raman spectroscopy results confirm the existence of the monoclinic CuO phase in NaCl crystal. UV—visible absorption measurements indicate that the band gap of the NaCl:CuO crystal is 434 nm (2.85 eV), and it shows a significant amount of blue-shift (ΔE g = 1 eV) in the band gap energy of CuO, which is due to the quantum confinement effect exerted by the CuO nanocrystals. The PL spectrum of the NaCl:CuO shows a broad emission band centred at around 438 nm, which is consistent with the absorption measurement. (interdisciplinary physics and related areas of science and technology)

  20. Structural determination of organic compounds

    International Nuclear Information System (INIS)

    Kintzinger, J.P.

    1991-01-01

    This paper reports that the current methods available in high-field NMR spectroscopy are such that the tridimensional structure determination of any rigid molecule containing only carbon and hydrogen atoms may be achieved. The connectivities between carbon-carbon, carbon-hydrogen, and hydrogen-hydrogen atoms are determined by multipulse and two-dimensional (2D) experiments. These connectivity patterns or maps allow a step-by-step reconstruction of the molecular structures. From the carbon-carbon connectivity map, the carbon framework of the molecule is obtained, whereas the carbon-hydrogen pattern allows determination of the positions of the hydrogen atoms on their corresponding carbon atoms. High-field spectrometers are then necessary to remove fortuitous degeneracy and to reduce the proton spectra to a nearly first-order one, allowing an easy measurement of the chemical shifts and the coupling constants

  1. Electronic structure of A15 compounds

    International Nuclear Information System (INIS)

    Pickett, W.E.

    1980-01-01

    For the past twenty-five years compounds with the A15 crystal structure have dominated the class of high temperature superconductors. The crystal structure of an A15 compound A 3 B is cubic (space group O/sub h/ 3 ). However, the site symmetry (D/sub 2d/) of the A atoms is much lower than cubic, an unusual occurrence in cubic binary compounds. Variations on this theme have supplied the basis of many theoretical models of the anomalous temperature (T) dependence of normal state properties and the low temperature cubic reversible tetragonal structural transformations which accompany high values of T/sub c/ in A15 compounds. In this paper results of self-consistent pseudopotential band structure calculations are used to assess some important aspects of the unique and unusual behavior in A15 compounds: (1) the role of the B atom in determining the overall electronic structure will be shown to be important; (2) the effect of the low site symmetry of the A atom on the charge density and potential will be assessed; and (3) the bonding will be shown to be metallic-covalent with no significant A-B charge transfer

  2. Sub micrometric fibrillar structures of codoped poly aniline obtained by co-oxidation using the NaCl O/ammonium peroxydisulfate system: synthesis and characterization

    Energy Technology Data Exchange (ETDEWEB)

    Osorio F, J. E.; Gomez Y, C.; Hernandez P, M. A.; Corea T, M. L., E-mail: josorio@ipn.mx [IPN, Escuela Superior de Ingenieria Quimica e Industrias Extractivas, U. P. Adolfo Lopez Mateos, Av. Instituto Politecnico Nacional s/n, Col. San Pedro Zacatenco, 07738 Mexico D. F. (Mexico)

    2013-07-01

    A mixture of ammonium peroxydisulfate and sodium hypochlorite (NaCl O) (co-oxi dating system) were used to obtain poly aniline (PANi) doped with HCl and camphorsulfonic acid (CsA) (co-doping). The effect of HCl/CsA ratio added during polymerization structure, morphology and electrical conductivity of the conducting polymer was investigated. When NaCl O is used, the polymerization rate is substantially increased and the morphology changes from micrometric granular to nano metric fibrillar. CsA was used as complementary dopant but also to improve the solubility of PANi in common solvents. However, results suggest that quinone-like heterocycles containing carbonyl radicals as well as phenazine-type aromatic rings might be impeding an efficient doping in detriment of the conductivity. For the characterization X-Ray diffraction analysis, UV visible spectroscopy and scanning electron microscopy were used. (Author)

  3. Sub micrometric fibrillar structures of codoped poly aniline obtained by co-oxidation using the NaCl O/ammonium peroxydisulfate system: synthesis and characterization

    International Nuclear Information System (INIS)

    Osorio F, J. E.; Gomez Y, C.; Hernandez P, M. A.; Corea T, M. L.

    2013-01-01

    A mixture of ammonium peroxydisulfate and sodium hypochlorite (NaCl O) (co-oxi dating system) were used to obtain poly aniline (PANi) doped with HCl and camphorsulfonic acid (CsA) (co-doping). The effect of HCl/CsA ratio added during polymerization structure, morphology and electrical conductivity of the conducting polymer was investigated. When NaCl O is used, the polymerization rate is substantially increased and the morphology changes from micrometric granular to nano metric fibrillar. CsA was used as complementary dopant but also to improve the solubility of PANi in common solvents. However, results suggest that quinone-like heterocycles containing carbonyl radicals as well as phenazine-type aromatic rings might be impeding an efficient doping in detriment of the conductivity. For the characterization X-Ray diffraction analysis, UV visible spectroscopy and scanning electron microscopy were used. (Author)

  4. The structure of PbCl2 on the {100} surface of NaCl and its consequences for crystal growth

    Science.gov (United States)

    Townsend, Eleanor R.; Brugman, Sander J. T.; Blijlevens, Melian A. R.; Smets, Mireille M. H.; de Poel, Wester; van Enckevort, Willem J. P.; Meijer, Jan A. M.; Vlieg, Elias

    2018-04-01

    The role that additives play in the growth of sodium chloride is a topic which has been widely researched but not always fully understood at an atomic level. Lead chloride (PbCl2) is one such additive which has been reported to have growth inhibition effects on NaCl {100} and {111}; however, no definitive evidence has been reported which details the mechanism of this interaction. In this investigation, we used the technique of surface x-ray diffraction to determine the interaction between PbCl2 and NaCl {100} and the structure at the surface. We find that Pb2+ replaces a surface Na+ ion, while a Cl- ion is located on top of the Pb2+. This leads to a charge mismatch in the bulk crystal, which, as energetically unfavourable, leads to a growth blocking effect. While this is a similar mechanism as in the anticaking agent ferrocyanide, the effect of PbCl2 is much weaker, most likely due to the fact that the Pb2+ ion can more easily desorb. Moreover, PbCl2 has an even stronger effect on NaCl {111}.

  5. Fragrance compounds and amphiphilic association structures.

    Science.gov (United States)

    Friberg, S E

    1998-05-01

    Fragrance formulations have traditionally been based on alcohol as the solvent, but the recent legal restrictions on volatile organic solvents have prompted the industry to change to aqueous solubilized systems. The article reviews the fundamental factors in the application of such systems evaluating the influence by different amphiphilic association structures on the vapor pressure of fragrance compounds. This information is subsequently used to estimate the variation of fragrance compound vapor pressures during evaporation. The results reveal that the vapor pressure versus time variation is improved compared to solvent-based formulations.

  6. Pressure-induced valence and structure change in some anti-Th3P4 structure rare earth compounds

    International Nuclear Information System (INIS)

    Werner, A.; Hochheimer, H.D.; Jayaraman, A.; Bucher, E.

    1981-01-01

    The anti-Th 3 P 4 structure compounds Yb 4 Bi 3 and Yb 4 Sb 3 have been investigated to 350 kbar by high pressure X-ray diffraction, using the diamond anvil cell. From the P-V data it is found that Yb 4 Bi 3 and Yb 4 Sb 3 are much more compressible, compared to Sm 4 Bi 3 before the valence transition. This suggests that a continuous change in the valence state of Yb takes place with pressure in the two compounds and that they may be in the mixed valent state already at ambient pressure. The ''collapsed'' anti-Th 3 P 4 structure becomes unstable in Yb 4 Bi 3 and Yb 4 Sb 3 and new lines appear at high pressure, that fit the NaCl structure. The latter structure change seems to occur also in the electronically collapsed Sm 4 Bi 3 . The results are presented and discussed. (Auth.)

  7. Structural and electronic properties of thallium compounds

    International Nuclear Information System (INIS)

    Paliwal, Neetu; Srivastava, Vipul

    2016-01-01

    The tight binding linear muffin-tin-orbital (TB-LMTO) method within the local density approximation (LDA has been used to calculate structural and electronic properties of thallium pnictides TlX (X=Sb, Bi) at high pressure. As a function of volume, the total energy is evaluated. Apart from this, the lattice parameter (a_0), bulk modulus (B_0), band structure (BS) and density of states (DOS) are calculated. From energy band diagram we observed metallic behaviour in TlSb and TlBi compounds. The values of equilibrium lattice constants and bulk modulus are agreed well with the available data.

  8. Structural and electronic properties of thallium compounds

    Energy Technology Data Exchange (ETDEWEB)

    Paliwal, Neetu, E-mail: neetumanish@gmail.com [Department of Physics, AISECT University Bhopal, 464993 (India); Srivastava, Vipul [Department of Engineering Physics, NRI Institute of Research & Technology, Raisen Road, Bhopal, 462021 (India)

    2016-05-06

    The tight binding linear muffin-tin-orbital (TB-LMTO) method within the local density approximation (LDA has been used to calculate structural and electronic properties of thallium pnictides TlX (X=Sb, Bi) at high pressure. As a function of volume, the total energy is evaluated. Apart from this, the lattice parameter (a{sub 0}), bulk modulus (B{sub 0}), band structure (BS) and density of states (DOS) are calculated. From energy band diagram we observed metallic behaviour in TlSb and TlBi compounds. The values of equilibrium lattice constants and bulk modulus are agreed well with the available data.

  9. NaCl - Changes stem morphology, anatomy and phloem structure in Lucerne (Medicago sativa cv. Gabès): Comparison of upper and lower internodes.

    Science.gov (United States)

    Nja, Riheb Ben; Merceron, Bruno; Faucher, Mireille; Fleurat-Lessard, Pierrette; Béré, Emile

    2018-02-01

    In M. sativa cv. Gabès plants treated with 150mM NaCl, the height of the stem is decreased and the internode number, length and diameter are reduced. This depressive effect on growth, but also on photosynthetic activity and water balance, is accompanied by structural changes. In the upper internodes, NaCl treatment increases cambium development, so that the vascular ring is initiated earlier than in controls. In the lower internodes, the number of lignified phloem fibers is increased by NaCl, and their wall thickness is augmented, compared to controls; in the phloem complex, the nacreous layer is enlarged, the number of internal wall ingrowths is increased, but companion cells are damaged. In the treated lower internodes, few vessels occur in the secondary xylem, which is by contrast rich in lignified fibers and in wide vessels grouped in the metaxylem area; protoxylem parenchyma and adjacent pith are also lignified. In addition, in treated lower internodes, starch grains are less abundant than in controls, and this variation might be related to the decrease of photosynthesis. When taken together, qualitative and quantitative results indicate that the saline stress has a marked morpho-anatomical impact on the M. sativa Gabès stem. In particular, variations of secondary derivative distribution, increased wall thickening, lignification of phloem and xylem fibers and damage in the phloem complex are NaCl-induced responses, and are more expressed in the lower than in the upper internodes. The reinforcement of the stem lignified vasculature is thus a positive response to stress, but it has a negative impact on the quality of the forage. Copyright © 2017 Elsevier Ltd. All rights reserved.

  10. The Crystal Structures of Potentially Tautomeric Compounds

    Science.gov (United States)

    Furmanova, Nina G.

    1981-08-01

    Data on the structures of potentially proto-, metallo-, and carbono-tropic compounds, obtained mainly by X-ray diffraction, are surveyed. The results of neutron and electron diffraction studies have also been partly used. It is shown that a characteristic feature of all the systems considered is the formation of hydrogen or secondary bonds ensuring the contribution of both possible tautomeric forms to the structure. Systematic consideration of the experimental data leads to the conclusion that there is a close relation between the crystal structure and the dynamic behaviour of the molecules in solution and that secondary and hydrogen bonds play a significant role in the tautomeric transition. The bibliography includes 152 references.

  11. Molecular dynamics study of structure and vibrational spectra at zwitterionoic lipid/aqueous KCl, NaCl, and CaCl2 solution interfaces

    Science.gov (United States)

    Ishiyama, Tatsuya; Shirai, Shinnosuke; Okumura, Tomoaki; Morita, Akihiro

    2018-06-01

    Molecular dynamics (MD) simulations of KCl, NaCl, and CaCl2 solution/dipalmytoylphosphatidylcholine lipid interfaces were performed to analyze heterodyne-detected vibrational sum frequency generation (HD-VSFG) spectra in relation to the interfacial water structure. The present MD simulation well reproduces the experimental spectra and elucidates a specific cation effect on the interfacial structure. The K+, Na+, and Ca2+ cation species penetrate in the lipid layer more than the anions in this order, due to the electrostatic interaction with negative polar groups of lipid, and the electric double layer between the cations and anions cancels the intrinsic orientation of water at the water/lipid interface. These mechanisms explain the HD-VSFG spectrum of the water/lipid interface and its spectral perturbation by adding the ions. The lipid monolayer reverses the order of surface preference of the cations at the solution/lipid interface from that at the solution/air interface.

  12. Phase transitions and structures of methylammonium compounds

    International Nuclear Information System (INIS)

    Yamamuro, Osamu; Onoda-Yamamuro, Noriko; Matsuo, Takasuke; Suga, Hiroshi; Kamiyama, Takashi; Asano, Hajime; Ibberson, R.M.; David, W.I.F.

    1993-01-01

    The structures of CD 3 ND 3 Cl, CD 3 ND 3 I, CD 3 ND 3 BF 4 , (CD 3 ND 3 ) 2 SnCl 6 , and CD 3 ND 3 SnBr 3 crystals were studied with time-of-flight type high-resolution powder diffractometers using spallation pulsed neutron sources. The orientations of the CD 3 ND 3 cations, including the positions of the D atoms, were determined at all the room temperature phases and at the low temperature phases of CD 3 ND 3 I and (CD 3N D 3 ) 2 SnCl 6 . The heat capacity experiments were also performed for both protonated and deuterated analogs of these compounds. From both structural and thermodynamic points of view, it was found that the transitions are mainly associated with the order-disorder change of the orientations of the CD 3 ND 3 cations. (author)

  13. Structure and bonding in gold compounds

    International Nuclear Information System (INIS)

    Parish, R.V.

    1988-01-01

    Recent developments in chemical applications of 197 Au Moessbauer spectroscopy are reviewed. For gold(I) and gold(III), systematic variations in isomer shift and quadrupole splitting are seen as the ligands are changed; the effects of change in coordination number of the gold atoms are also systematic. Data for gold(II) systems involving gold-gold bonds lie between those for corresponding gold(I) and gold(III) materials, showing a small increase in isomer shift and a larger increase in quadrupole splitting as the oxidation state decreases; these trends are explained in terms of the structures. Data for mixed-metal cluster compounds are much more sensitive to structural effects than in homonuclear clusters. Both sets of data show systematic changes with increase in the number of metal atoms to which the gold atom is bound. The connectivity also influences the recoil-free fraction. (orig.)

  14. Structural studies of naturally occurring toxicogenic compounds

    Energy Technology Data Exchange (ETDEWEB)

    Springer, J. P.

    1977-10-01

    The paralytic shellfish poison (PSP), saxitoxin, is a neurotoxin isolated from Alaska butter clams (Saxidomus giganteus), mussels (Mytilus californianus) and axenic cultures of the dinoflagellate Gonyaulax catenella. The structure of saxitoxin has been determined through the use of single crystal X-ray diffraction. It possesses a unique tricyclic arrangement of atoms containing two guanidinium moieties and also a hydrated ketone. The relative stereochemistry is presented as well as the absolute configuration. The chemical constitution of a tremorgenic metabolite, paxilline, isolated from extracts of the fungus Penicillium paxilli Bainier has been determined. Paxilline represents a previously unreported class of natural compounds formed by the combination of tryptophan and mevalonate subunits. The complete stereostructure of two other fungal metabolites, paspaline and paspalicine, closely related to paxilline but isolated from Claviceps paspali Stammes have also been determined and are presented. The stereochemistries of paxilline, paspaline and paspalicine are identical at corresponding chiral centers.

  15. Electrical Conductivity of Molten DyCl3-NaCl and DyCl3-KCl Systems: An Approach to Structural Interpretations of Rare Earth Chloride Melts

    Science.gov (United States)

    Iwadate, Yasuhiko; Ohkubo, Takahiro

    2017-11-01

    Electrical conductivities (κs) of molten DyCl3-NaCl and DyCl3-KCl systems were estimated by measuring the impedances of each mixture melt at any temperature and/or frequency. The molar volumes (Vms) were measured by dilatometry and represented as a polynomial empirical equation of temperature and composition. Due to both the properties, the molar conductivities (Λms) were calculated and their temperature and/or composition dependences were discussed from the standpoint of structural features as well. The κs increased curvilinearly with increasing temperature across the whole composition ranges. This trend was also applied to the Λms which was fitted by an Arrhenius-type equation. The relationship of Λms with melt composition was studied and the Λms were found to decrease with increasing composition of DyCl3. These findings were interpreted based on the results of structural science so far reported, and finally, the relationship between Λms and the structures of pure rare earth chloride melts was discussed.

  16. Structure of inorganic phosphorus-nitrogen tetrahedral compounds

    International Nuclear Information System (INIS)

    Vitola, A.; Ronis, J.; Avotins, V.; Millers, T.

    1997-01-01

    The structure analysis of phosphorus-nitrogen compounds has shown the possibility of the P(O,N) 4 tetrahedra to form various kinds of structures. The wide spectrum of the properties determined by the diversity of structures marks the considerable promise to the future application of phosphorus-nitrogen compounds

  17. Magnetic structure of two- and three-dimensional supramolecular compounds

    Energy Technology Data Exchange (ETDEWEB)

    Decurtins, S.; Schmalle, H.W.; Pellaux, R. [Zurich Univ. (Switzerland); Fischer, P.; Fauth, F. [Paul Scherrer Inst. (PSI), Villigen (Switzerland); Ouladdiaf, B. [Institut Max von Laue - Paul Langevin, 75 - Paris (France)

    1997-09-01

    Supramolecular chiral networks of oxalato-bridged transition metals show either two- or three-dimensional structural features. The magnetic structures of such compounds have been investigated by means of elastic neutron powder diffraction. (author) 2 figs., 2 refs.

  18. Intercalation compounds involving inorganic layered structures

    Directory of Open Access Journals (Sweden)

    CONSTANTINO VERA R. L.

    2000-01-01

    Full Text Available Two-dimensional inorganic networks can shown intracrystalline reactivity, i.e., simple ions, large species as Keggin ions, organic species, coordination compounds or organometallics can be incorporated in the interlayer region. The host-guest interaction usually causes changes in their chemical, catalytic, electronic and optical properties. The isolation of materials with interesting properties and making use of soft chemistry routes have given rise the possibility of industrial and technological applications of these compounds. We have been using several synthetic approaches to intercalate porphyrins and phthalocyanines into inorganic materials: smectite clays, layered double hydroxides and layered niobates. The isolated materials have been characterized by elemental and thermal analysis, X-ray diffraction, surface area measurements, scanning electronic microscopy, electronic and resonance Raman spectroscopies and EPR. The degree of layer stacking and the charge density of the matrices as well their acid-base nature were considered in our studies on the interaction between the macrocycles and inorganic hosts.

  19. Structural studies of novel coordination compounds run in the Nesmeyanov Institute of Organoelement Compounds, Russian Academy of Sciences

    International Nuclear Information System (INIS)

    Antipin, M.Yu.; Starikova, Z.A.; Yanovskij, A.I.; Dolgushin, F.M.; Lysenko, K.A.; Khrustalev, V.N.; Vorontsov, I.I.; Korlyukov, A.A.; Andreev, G.B.; Neretin, I.S.

    2001-01-01

    The results of the investigation into structural chemistry of coordination compounds taking place in the X-ray Laboratory of the Nesmeyanov Institute of Organoelement Compounds, Russian Academy of Sciences are given. The review gives an idea on the tendencies to structural researches of complexes of varying categories of coordination compounds, among which are lithium, strontium, cadmium compounds, rare earth compounds, transuranium compounds, transition element compounds, carboranes, fullerenes. An attempt was made to prove the structure and reveal the novel structural and crystallochemical regularities in the studied series of relative compounds. The outlooks for the following progress of studies on this field are determined [ru

  20. TDPAC study of complex structure semiconductor compounds

    International Nuclear Information System (INIS)

    Shitu, J.; Renteria, M.; Massolo, C.P.; Bibiloni, A.G.; Desimoni, J.

    1992-01-01

    In this paper, a new method for analyzing Time-Differential Perturbed Angular Correlation spectra is presented and applied to study the hyperfine interaction of 100 Rh in the high temperature modification of niobium pentoxide. The measured quadrupole interactions are assigned to about 80% of the radioactive probes replacing niobium atoms in the lattice and about 20% located in perturbed sites. The origin of this perturbation, producing a high frequency component in the measured spectra is discussed and temptatively assigned to remaining radiation damage in the compound. The hyperfine interaction of 111 Cd probes, introduced through thermal diffusion into niobium pentoxide, is also presented. The temperature dependence of the hyperfine parameters in this case is studied in the temperature range RT-800 degrees C. The spectral analyzing method employed allows a direct comparison of experimental data with point charge model calculations and a simultaneous evaluation of the anti-shielding factor β. The obtained values (27 for 100 Rh and 15 for 111 Cd) are discussed in terms of the compound and probe's characteristics

  1. TDPAC study of complex structure semiconductor compounds

    International Nuclear Information System (INIS)

    Shitu, J.; Renteria, M.; Massolo, C.P.; Bibiloni, A.G.; Desimonni, J.

    1992-01-01

    In this paper, a new method for analyzing Time-Differential Perturbed Angular Correlation spectra is presented and applied to study the hyperfine interaction of 100 Rh in the high temperature modification of niobium pentoxide. The measured quadrupole interactions are assigned to about 80% of the radioactive probes replacing niobium atoms in the lattice and about 20% located in perturbed sites. The origin of this perturbation, producing a high frequency component in the measured spectra is discussed and temptatively assigned to remaining radiation damage in the compound. The hyperfine interaction of 111 Cd probes, introduced through thermal diffusion into niobium pentoxide, is also presented. The temperature dependence of the hyperfine parameters in this case is studied in the temperature range RT-800 degrees C. The spectral analyzing method employed allows a direct comparison of experimental data with point charge model calculations and a simultaneous evaluation of the antishielding factor β. The obtained values (27 for 100 Rh and 15 for 111 Cd) are discussed in terms of the compound and probe's characteristics

  2. Study of magnetic structure of neptunium compounds: Np As, Np Sb, Np Se et Np Ru2 Si2

    International Nuclear Information System (INIS)

    Bonnisseau, D.

    1987-11-01

    Magnetic behavior and localization of 5f electrons in actinide compounds is studied experimentally by Moessbauer spectroscopy and neutron diffraction. Binary actinide compounds with a NaCl structure are examined and properties of U, Pu and Np monopnictides and monochalcogenides are recalled. Results of neutron diffraction by NpAs and NpSb are discussed and results of magnetic susceptibility, magnetization, Moessbauer spectroscopy and neutron diffraction measurements on NpSe and NpTe are presented. Magnetic properties of NpRu 2 Si 2 are also presented. Heavy fermion system electronic and magnetic properties are described and theory is discussed. Electronic and magnetic properties of CeCu 2 Si 2 , CeRu 2 Si 2 and URu 2 Si 2 are compared to NpRu 2 Si 2 which has the same crystal structure [fr

  3. Nitrosonium complexes of organic compounds. Structure and reactivity

    International Nuclear Information System (INIS)

    Borodkin, Gennady I; Shubin, Vyacheslav G

    2001-01-01

    Data on the structures and reactivities of nitrosonium complexes of organic compounds are systematised and generalised. The characteristic features of the electronic structure of the NO + cation are responsible for a wide structural variety of nitrosonium complexes. Reactions of nitrosonium complexes are described. The bibliography includes 172 references.

  4. Explosive phenomena in heavily irradiated NaCl

    NARCIS (Netherlands)

    denHartog, HW; Vainshtein, DI; Matthews, GE; Williams, RT

    1997-01-01

    In heavily irradiated NaCl crystals explosive phenomena can be initiated during irradiation or afterwards when samples are heated to temperatures between 100 and 250 degrees C. During irradiation of NaCl Na and Cl-2 precipitates and void structures are produced along with the accumulation of stored

  5. Structure and properties of intermetallic ternary rare earth compounds

    International Nuclear Information System (INIS)

    Casper, Frederick

    2008-01-01

    The so called material science is an always growing field in modern research. For the development of new materials not only the experimental characterization but also theoretical calculation of the electronic structure plays an important role. A class of compounds that has attracted a great deal of attention in recent years is known as REME compounds. These compounds are often referred to with RE designating rare earth, actinide or an element from group 1-4, M representing a late transition metal from groups 8-12, and E belonging to groups 13-15. There are more than 2000 compounds with 1:1:1 stoichiometry belonging to this class of compounds and they offer a broad variety of different structure types. Although many REME compounds are know to exist, mainly only structure and magnetism has been determined for these compounds. In particular, in the field of electronic and transport properties relatively few efforts have been made. The main focus in this study is on compounds crystallizing in MgAgAs and LiGaGe structure. Both structures can only be found among 18 valence electron compounds. The f electrons are localized and therefor not count as valence electrons. A special focus here was also on the magnetoresistance effects and spintronic properties found among the REME compounds. An examination of the following compounds was made: GdAuE (E=In,Cd,Mg), GdPdSb, GdNiSb, REAuSn (RE=Gd,Er,Tm) and RENiBi (RE=Pr,Sm,Gd-Tm,Lu). The experimental results were compared with theoretic band structure calculations. The first half metallic ferromagnet with LiGaGe structure (GdPdSb) was found. All semiconducting REME compounds with MgAgAs structure show giant magnetoresistance (GMR) at low temperatures. The GMR is related to a metal-insulator transition, and the value of the GMR depends on the value of the spin-orbit coupling. Inhomogeneous DyNiBi samples show a small positive MR at low temperature that depends on the amount of metallic impurities. At higher fields the samples show a

  6. Structure and properties of intermetallic ternary rare earth compounds

    Energy Technology Data Exchange (ETDEWEB)

    Casper, Frederick

    2008-12-17

    The so called material science is an always growing field in modern research. For the development of new materials not only the experimental characterization but also theoretical calculation of the electronic structure plays an important role. A class of compounds that has attracted a great deal of attention in recent years is known as REME compounds. These compounds are often referred to with RE designating rare earth, actinide or an element from group 1-4, M representing a late transition metal from groups 8-12, and E belonging to groups 13-15. There are more than 2000 compounds with 1:1:1 stoichiometry belonging to this class of compounds and they offer a broad variety of different structure types. Although many REME compounds are know to exist, mainly only structure and magnetism has been determined for these compounds. In particular, in the field of electronic and transport properties relatively few efforts have been made. The main focus in this study is on compounds crystallizing in MgAgAs and LiGaGe structure. Both structures can only be found among 18 valence electron compounds. The f electrons are localized and therefor not count as valence electrons. A special focus here was also on the magnetoresistance effects and spintronic properties found among the REME compounds. An examination of the following compounds was made: GdAuE (E=In,Cd,Mg), GdPdSb, GdNiSb, REAuSn (RE=Gd,Er,Tm) and RENiBi (RE=Pr,Sm,Gd-Tm,Lu). The experimental results were compared with theoretic band structure calculations. The first half metallic ferromagnet with LiGaGe structure (GdPdSb) was found. All semiconducting REME compounds with MgAgAs structure show giant magnetoresistance (GMR) at low temperatures. The GMR is related to a metal-insulator transition, and the value of the GMR depends on the value of the spin-orbit coupling. Inhomogeneous DyNiBi samples show a small positive MR at low temperature that depends on the amount of metallic impurities. At higher fields the samples show a

  7. Aspartate and glutamate mimetic structures in biologically active compounds.

    Science.gov (United States)

    Stefanic, Peter; Dolenc, Marija Sollner

    2004-04-01

    Glutamate and aspartate are frequently recognized as key structural elements for the biological activity of natural peptides and synthetic compounds. The acidic side-chain functionality of both the amino acids provides the basis for the ionic interaction and subsequent molecular recognition by specific receptor sites that results in the regulation of physiological or pathophysiological processes in the organism. In the development of new biologically active compounds that possess the ability to modulate these processes, compounds offering the same type of interactions are being designed. Thus, using a peptidomimetic design approach, glutamate and aspartate mimetics are incorporated into the structure of final biologically active compounds. This review covers different bioisosteric replacements of carboxylic acid alone, as well as mimetics of the whole amino acid structure. Amino acid analogs presented include those with different distances between anionic moieties, and analogs with additional functional groups that result in conformational restriction or alternative interaction sites. The article also provides an overview of different cyclic structures, including various cycloalkane, bicyclic and heterocyclic analogs, that lead to conformational restriction. Higher di- and tripeptide mimetics in which carboxylic acid functionality is incorporated into larger molecules are also reviewed. In addition to the mimetic structures presented, emphasis in this article is placed on their steric and electronic properties. These mimetics constitute a useful pool of fragments in the design of new biologically active compounds, particularly in the field of RGD mimetics and excitatory amino acid agonists and antagonists.

  8. Thermodynamic behavior of glassy state of structurally related compounds.

    Science.gov (United States)

    Kaushal, Aditya Mohan; Bansal, Arvind Kumar

    2008-08-01

    Thermodynamic properties of amorphous pharmaceutical forms are responsible for enhanced solubility as well as poor physical stability. The present study was designed to investigate the differences in thermodynamic parameters arising out of disparate molecular structures and associations for four structurally related pharmaceutical compounds--celecoxib, valdecoxib, rofecoxib, and etoricoxib. Conventional and modulated temperature differential scanning calorimetry were employed to study glass forming ability and thermodynamic behavior of the glassy state of model compounds. Glass transition temperature of four glassy compounds was in a close range of 327.6-331.8 K, however, other thermodynamic parameters varied considerably. Kauzmann temperature, strength parameter and fragility parameter showed rofecoxib glass to be most fragile of the four compounds. Glass forming ability of the compounds fared similar in the critical cooling rate experiments, suggesting that different factors were determining the glass forming ability and subsequent behavior of the compounds in glassy state. A comprehensive understanding of such thermodynamic facets of amorphous form would help in rationalizing the approaches towards development of stable glassy pharmaceuticals.

  9. The Synthesis and Crystal Structure of Two New Hydrazone Compounds

    Directory of Open Access Journals (Sweden)

    Li-Hua Wang

    2016-05-01

    Full Text Available Two new hydrazone compounds, 4-formylimidazole-4-hydroxybenzhydrazone dihydrate (1 and 2-nitrobenzaldehyde-2-furan formylhydrazone (2, were synthesized via the classical synthesis method. Their structure was determined via elemental analysis and X-ray single crystal diffraction analysis. Compound 1 crystallizes in triclinic, space group P-1 with a = 7.0321(14 Å, b = 7.3723(15 Å, c = 13.008(3 Å, α = 98.66(3°, β = 101.69(3°, γ = 92.25(3°, V = 651.2(2 Å3, Z = 2, Dc = 1.358 g·cm−3, μ = 0.106 mm−1, F(000 = 280, and final R1 = 0.0564, wR2 = 0.1420. Compound 2 crystallizes in monoclinic, space group P21/c with a = 17.3618(9 Å, b = 9.1506(4 Å, c = 15.5801(7 Å, β = 104.532(5°, V = 2396.05(19 Å3, Z = 8, Dc = 1.437 g·cm−3, μ = 0.111 mm−1, F(000 = 1072, and final R1 = 0.0633, wR2 = 0.1649. Compound 1 forms a 2D-layered structure via the interactions of 1D chains and Compound 2 forms a 3D network structure via the interactions of 1D chains.

  10. Structure-Based Virtual Screening of Commercially Available Compound Libraries.

    Science.gov (United States)

    Kireev, Dmitri

    2016-01-01

    Virtual screening (VS) is an efficient hit-finding tool. Its distinctive strength is that it allows one to screen compound libraries that are not available in the lab. Moreover, structure-based (SB) VS also enables an understanding of how the hit compounds bind the protein target, thus laying ground work for the rational hit-to-lead progression. SBVS requires a very limited experimental effort and is particularly well suited for academic labs and small biotech companies that, unlike pharmaceutical companies, do not have physical access to quality small-molecule libraries. Here, we describe SBVS of commercial compound libraries for Mer kinase inhibitors. The screening protocol relies on the docking algorithm Glide complemented by a post-docking filter based on structural protein-ligand interaction fingerprints (SPLIF).

  11. Effect of hydroxyl group position at imine structure on corrosion inhibition of mild steel in 0.5 m NaCl

    Science.gov (United States)

    Mohd, Yusairie; Dzolin, Syaidah Athirah; Bahron, Hadariah; Halim, Nurul Huda Abdul

    2017-12-01

    Corrosion is inherent for mild steel and it can be retarded through many approaches including electrodeposition of inert inhibitors in the form of organic molecules. Salicylideneaniline (L1) and 4-hydroxybenzalaniline (L2) were electrodeposited on mild steel using cyclic voltammetry (CV) using 0.1 M inhibitor concentration in 0.3 M NaOH. The scanning potential range for coating via CV was set from 0 - 2 V and back to 0 V for five cycles. A yellow film was observed covering the surface of the mild steel. The corrosion behavior of coated and uncoated mild steel was studied using Linear Polarization Resistance (LPR) in 0.5 M NaCl. Both coated mild steel specimens showed better corrosion resistance than the uncoated, with L1 providing a better inhibition protection with the inhibition efficiency of 80.51 %.

  12. Unusual Features of Crystal Structures of Some Simple Copper Compounds

    Science.gov (United States)

    Douglas, Bodie

    2009-01-01

    Some simple copper compounds have unusual crystal structures. Cu[subscript 3]N is cubic with N atoms at centers of octahedra formed by 6 Cu atoms. Cu[subscript 2]O (cuprite) is also cubic; O atoms are in tetrahedra formed by 4 Cu atoms. These tetrahedra are linked by sharing vertices forming two independent networks without linkages between them.…

  13. The electronic structure of ordered binary Co-Pt compounds

    NARCIS (Netherlands)

    Kootte, A.; Haas, C.; Groot, R.A. de

    1991-01-01

    In this article we present the results of spin-polarized band-structure calculations on the ordered binary compounds of Co-Pt. Comparison is made with experimental values for the magnetic moments. The results of our calculations show a non-local magnetic moment behaviour in these systems.

  14. Structure Modification of an Active Azo-Compound as a Route to New Antimicrobial Compounds

    Directory of Open Access Journals (Sweden)

    Simona Concilio

    2017-05-01

    Full Text Available Some novel (phenyl-diazenylphenols 3a–g were designed and synthesized to be evaluated for their antimicrobial activity. A previously synthesized molecule, active against bacteria and fungi, was used as lead for modifications and optimization of the structure, by introduction/removal or displacement of hydroxyl groups on the azobenzene rings. The aim of this work was to evaluate the consequent changes of the antimicrobial activity and to validate the hypothesis that, for these compounds, a plausible mechanism could involve an interaction with protein receptors, rather than an interaction with membrane. All newly synthesized compounds were analyzed by 1H-NMR, DSC thermal analysis and UV-Vis spectroscopy. The in vitro minimal inhibitory concentrations (MIC of each compound was determined against Gram-positive and Gram-negative bacteria and Candida albicans. Compounds 3b and 3g showed the highest activity against S. aureus and C. albicans, with remarkable MIC values of 10 µg/mL and 3 µg/mL, respectively. Structure-activity relationship studies were capable to rationalize the effect of different substitutions on the phenyl ring of the azobenzene on antimicrobial activity.

  15. Shear and shearless Lagrangian structures in compound channels

    Science.gov (United States)

    Enrile, F.; Besio, G.; Stocchino, A.

    2018-03-01

    Transport processes in a physical model of a natural stream with a composite cross-section (compound channel) are investigated by means of a Lagrangian analysis based on nonlinear dynamical system theory. Two-dimensional free surface Eulerian experimental velocity fields of a uniform flow in a compound channel form the basis for the identification of the so-called Lagrangian Coherent Structures. Lagrangian structures are recognized as the key features that govern particle trajectories. We seek for two particular class of Lagrangian structures: Shear and shearless structures. The former are generated whenever the shear dominates the flow whereas the latter behave as jet-cores. These two type of structures are detected as ridges and trenches of the Finite-Time Lyapunov Exponents fields, respectively. Besides, shearlines computed applying the geodesic theory of transport barriers mark Shear Lagrangian Coherent Structures. So far, the detection of these structures in real experimental flows has not been deeply investigated. Indeed, the present results obtained in a wide range of the controlling parameters clearly show a different behaviour depending on the shallowness of the flow. Shear and Shearless Lagrangian Structures detected from laboratory experiments clearly appear as the flow develops in shallow conditions. The presence of these Lagrangian Structures tends to fade in deep flow conditions.

  16. Spatial structure of compound dither in L/H transition

    International Nuclear Information System (INIS)

    Toda, Shinichiro; Itoh, Kimitaka; Itoh, Sanae I.; Yagi, Masatoshi; Fukuyama, Atsushi

    2000-03-01

    To study the plasma evolution and spatial structure at the L/H transition, the double hysteresis is examined by use of the 1-dimensional transport model equations. Three mechanisms for the bipolar losses, i.e., the loss cone loss, collisional bulk viscosity loss of ions and the anomalous loss are simultaneously retained. Five-fold multiple bifurcations are found to exist at the plasma edge, similar to the previous 0-dimensional study. Double hysteresis causes a self-generated oscillation, which is attributed to the compound dither, a kind of ELMs. Spatio-temporal evolution of the compound dither is analyzed. (author)

  17. Synthesis and structural characterization of actinide oxalate compounds

    International Nuclear Information System (INIS)

    Tamain, C.

    2011-01-01

    Oxalic acid is a well-known reagent to recover actinides thanks to the very low solubility of An(IV) and An(III) oxalate compounds in acidic solution. Therefore, considering mixed-oxide fuel or considering minor actinides incorporation in ceramic fuel materials for transmutation, oxalic co-conversion is convenient to synthesize mixed oxalate compounds, precursors of oxide solid solutions. As the existing oxalate single crystal syntheses are not adaptable to the actinide-oxalate chemistry or to their manipulation constrains in gloves box, several original crystal growth methods were developed. They were first validate and optimized on lanthanides and uranium before the application to transuranium elements. The advanced investigations allow to better understand the syntheses and to define optimized chemical conditions to promote crystal growth. These new crystal growth methods were then applied to a large number of mixed An1(IV)-An2(III) or An1(IV)-An2(IV) systems and lead to the formation of the first original mixed An1(IV)-An2(III) and An1(IV)-An2(IV) oxalate single crystals. Finally thanks to the first thorough structural characterizations of these compounds, single crystal X-ray diffraction, EXAFS or micro-RAMAN, the particularly weak oxalate-actinide compounds structural database is enriched, which is essential for future studied nuclear fuel cycles. (author) [fr

  18. Electronic Structure of GdCuGe Intermetallic Compound

    Science.gov (United States)

    Lukoyanov, A. V.; Knyazev, Yu. V.; Kuz'min, Yu. I.

    2018-04-01

    The electronic structure of GdCuGe intermetallic compound has been studied. Spin-polarized energy spectrum calculations have been performed by the band method with allowance for strong electron correlations in the 4 f-shell of gadolinium ions. Antiferromagnetic ordering of GdCuGe at low temperatures has been obtained in a theoretical calculation, with the value of the effective magnetic moment of gadolinium ions reproduced in fair agreement with experimental data. The electronic density of states has been analyzed. An optical conductivity spectrum has been calculated for GdCuGe; it reveals specific features that are analogous to the ones discovered previously in the GdCuSi compound with a similar hexagonal structure.

  19. Synthesis, Structure, and Fluorescence of a Novel Cadmium Compound

    Science.gov (United States)

    Yao, Zhong-Liang; Chen, Wen-Tong

    2017-12-01

    A novel cadmium compound, [(CdI3)2(μ2-I)]2(Me2-4,4'-H2bipy)3 (1) (Me = methyl; 4,4'-bipy = 4,4'-bipyridine) with the Me2-4,4'-H2bipy moiety generated in situ, has been prepared through a solvothermal reaction and structurally characterized by X-ray single crystal diffraction analysis. Compound 1 is characterized by an isolated structural motif, consisting of [(CdI3)2(μ2-I)]3- anions and Me2-4,4'-H2bipy2+ cations. The [(CdI3)2(μ2-I)]3- anions and Me2-4,4'-H2bipy2+ cations interconnect together via C-H···I hydrogen-bonding interactions to complete a three-dimensional (3D) supramolecular network. Solid state fluorescent spectrum reveals an emission band in the violet region.

  20. Structural and Electronic Investigations of Complex Intermetallic Compounds

    Energy Technology Data Exchange (ETDEWEB)

    Ko, Hyunjin [Iowa State Univ., Ames, IA (United States)

    2008-01-01

    In solid state chemistry, numerous investigations have been attempted to address the relationships between chemical structure and physical properties. Such questions include: (1) How can we understand the driving forces of the atomic arrangements in complex solids that exhibit interesting chemical and physical properties? (2) How do different elements distribute themselves in a solid-state structure? (3) Can we develop a chemical understanding to predict the effects of valence electron concentration on the structures and magnetic ordering of systems by both experimental and theoretical means? Although these issues are relevant to various compound classes, intermetallic compounds are especially interesting and well suited for a joint experimental and theoretical effort. For intermetallic compounds, the questions listed above are difficult to answer since many of the constituent atoms simply do not crystallize in the same manner as in their separate, elemental structures. Also, theoretical studies suggest that the energy differences between various structural alternatives are small. For example, Al and Ga both belong in the same group on the Periodic Table of Elements and share many similar chemical properties. Al crystallizes in the fcc lattice with 4 atoms per unit cell and Ga crystallizes in an orthorhombic unit cell lattice with 8 atoms per unit cell, which are both fairly simple structures (Figure 1). However, when combined with Mn, which itself has a very complex cubic crystal structure with 58 atoms per unit cell, the resulting intermetallic compounds crystallize in a completely different fashion. At the 1:1 stoichiometry, MnAl forms a very simple tetragonal lattice with two atoms per primitive unit cell, while MnGa crystallizes in a complicated rhombohedral unit cell with 26 atoms within the primitive unit cell. The mechanisms influencing the arrangements of atoms in numerous crystal structures have been studied theoretically by calculating electronic

  1. Vibrational spectroscopy and structural analysis of complex uranium compounds (review)

    International Nuclear Information System (INIS)

    Umreiko, D.S.; Nikanovich, M.V.

    1985-01-01

    The paper reports on the combined application of experimental and theoretical methods of vibrational spectroscopy together with low-temperature luminescence data to determine the characteristic features of the formation and structure of complex systems, not only containing ligands directly coordinated to the CA uranium, but also associated with the extraspherical polyatomic electrically charged particles: organic cations. These include uranyl complexes and heterocyclical amines. Studied here were compounds of tetra-halouranylates with pyridine and its derivates, as well as dipyridyl, quinoline and phenanthroline. Structural schemes are also proposed for other uranyl complexes with protonated heterocyclical amines with a more complicated composition, which correctly reflect their spectroscopic properties

  2. Preparation of Ferroelectric Thin Films of Bismuth Layer Structured Compounds

    Science.gov (United States)

    Watanabe, Hitoshi; Mihara, Takashi; Yoshimori, Hiroyuki; Araujo, Carlos

    1995-09-01

    Ferroelectric thin films of bismuth layer structured compounds, SrBi2Ta2O9, SrBi2Nb2O9, SrBi4Ti4O15 and their solid solutions, were formed onto a sputtered platinum layer on a silicon substrate using spin-on technique and metal-organic decomposition (MOD) method. X-ray diffraction (XRD) analysis and some electrical measurements were performed on the prepared thin films. XRD results of SrBi2(Ta1- x, Nb x)2O9 films (0≤x≤1) showed that niobium ions substitute for tantalum ions in an arbitrary ratio without any change of the layer structure and lattice constants. Furthermore, XRD results of SrBi2 xTa2O9 films (0≤x≤1.5) indicated that the formation of the bismuth layer structure does not always require an accurate bismuth content. The layer structure was formed above 50% of the stoichiometric bismuth content in the general formula. SrBi2(Ta1- x, Nb x)2O9 films with various Ta/Nb ratios have large enough remanent polarization for nonvolatile memory application and have shown high fatigue resistance against 1011 cycles of full switching of the remanent polarization. Mixture films of the three compounds were also investigated.

  3. Structural investigation of a new antimicrobial thiazolidine compound

    Energy Technology Data Exchange (ETDEWEB)

    Cozar, I. B.; Pîrnău, A. [National Institute for Research and Development of Isotopic and Molecular Technologies, 65-103 Donath Street, RO-400293 Cluj-Napoca (Romania); Vedeanu, N.; Nastasă, C. [Iuliu Hatieganu University of Medicine and Pharmacy, Faculty of Pharmacy, RO-400023 Cluj-Napoca (Romania)

    2013-11-13

    Thiazoles and their derivatives have attracted the interest over the last decades because of their varied biological activities: antibacterial, antiviral, antifungal, inflammation or in the treatment of allergies. A new synthesized compound 3-[2-(4-Methyl-2-phenyl-thiazol-5-yl)-2-oxo-ethyl]-thazolidine-2,4-dione was investigated by FT-IR, FT-Raman, {sup 1}H, {sup 13}C NMR spectroscopies and also by DFT calculations at B3LYP/6-31G(d) level of theory. The very good correlation found between the experimental and theoretical data shows that the optimized molecular structure is very close to reality. Also the NMR spectra show a monomeric behaviour of this compound in solutions.

  4. Structural trends in off stoichiometric chalcopyrite type compound semiconductors

    International Nuclear Information System (INIS)

    Stephan, Christiane

    2011-01-01

    Energy supply is one of the most controversial topics that are currently discussed in our global community. Most of the energy delivered to the customer today has its origin in fossil and nuclear power plants. Indefinable risks and the radioactive waste repository problem of the latter as well as the global scarcity of fossil resources cause the renewable energies to grow more and more important for achieving sustainability. The main renewable energy sources are wind power, hydroelectric power and solar energy. On the photovoltaic (PV) market different materials are competing as part of different kinds of technologies, with the largest contribution still coming from wafer based crystalline silicon solar cells (95 %). Until now thin film solar cells only contribute a small portion to the whole PV market, but large capacities are under construction. Thin film photovoltaic shows a number of advantages in comparison to wafer based crystalline silicon PV. Among these material usage and production cost reduction are two prominent examples. The type of PV materials, which are analyzed in this work, are high potential compounds that are widely used as absorber layer in thin film solar cells. These are compound semiconductors of the type CuB III C VI 2 (B III = In, Ga and C VI = Se, S). Several years of research have already gone into understanding the efficiency limiting factors for solar cell devices fabricated from this compound. Most of the studies concerning electronic defects are done by spectroscopic methods mostly performed using thin films from different kinds of synthesis, without any real knowledge regarding the structural origin of these defects. This work shows a systematic fundamental structural study of intrinsic point defects that are present within the material at various compositions in CuB III C VI 2 compound semiconductors. The study is done on reference powder samples with well determined chemical composition and using advanced diffraction techniques

  5. Relationship structure-antioxidant activity of hindered phenolic compounds

    Directory of Open Access Journals (Sweden)

    Weng, X. C.

    2014-12-01

    Full Text Available The relationship between the structure and the antioxidant activity of 21 hindered phenolic compounds was investigated by Rancimat and DPPH· tests. 3-tert-butyl-5-methylbenzene-1,2-diol is the strongest antioxidant in the Rancimat test but not in the DPPH· test because its two hydroxyl groups have very strong steric synergy. 2,6-Ditert-butyl-4-hydroxy-methylphenol exhibits a strong antioxidant activity as 2,6-ditertbutyl- 4-methoxyphenol does in lard. 2,6-Ditert-butyl-4- hydroxy-methylphenol also exhibits stronger activity than 2-tert-butyl-4- methoxyphenol. The methylene of 2,6-ditert-butyl-4-hydroxy-methylphenol can provide a hydrogen atom to active free radicals like a phenolic hydroxyl group does because it is greatly activated by both the aromatic ring and hydroxyl group. Five factors affect the antioxidant activities of the phenolic compounds: how stable the phenolic compound free radicals are after providing hydrogen atoms; how many hy drogen atoms each of the phenolic compounds can provide; how fast the phenolic compounds provide hydrogen atoms; how easily the phenolic compound free radicals can combine with more active free radicals, and whether or not a new antioxidant can form after the phenolic compound provides hydrogen atoms.La relación entre estructura y la actividad antioxidante de 21 compuestos fenólicos con impedimentos estéricos fue investigado mediante ensayos con Rancimat y DPPH·. El 3-terc-butil-5-metilbenceno-1,2-diol es el antioxidante más potente en los ensayos mediante Rancimat pero no mediante ensayos con DPPH·, porque sus dos grupos hidroxilo tienen una fuerte sinergia estérica. El 2,6-Di-terc-butil-4-hidroxi-metil-fenol mostró una actividad antioxidante tan fuerte como el 2,6-di-ter-butil-4-metoxifenol en ensayos con manteca de cerdo. El 2,6-di-terc-butil-4-hidroxi-metilfenol también mostró una actividad más fuerte que el 2-terc-butil-4-metoxifenol. El grupo metileno del 2,6-di-ter-butil-4-hidroxi

  6. Structure of organometallic compounds obtained by plasma of titanium isopropoxide

    International Nuclear Information System (INIS)

    Arreola R, M. L.

    2012-01-01

    This work presents a study on the synthesis and characterization of organometallic compounds of titanium oxide obtained from glow discharges of titanium tetraisopropoxide (TTIP) and water on glass and polyethylene. The objective is the synthesis of titanium oxide particles which can be fixed on different supports for use in further studies of contaminants degradation in effluent streams. The synthesis was carried out by plasma in a glass tubular reactor of 750 cm 3 and 15 cm length at 10 -1 mbar with power between 100 and 150 W during 2, 3 and 4 h. The precursors were TTIP and water vapor. TTIP is an organometallic compound composed of a central atom of Ti surrounded by 4 O atoms, which in turn are connected with chains of 3 C (propane s). The objective is the use of plasma collisions to separate the organic and inorganic phases of TTIP, so that both structure independently in a single material. The result was the formation of white titanium oxide powder composed with agglomerates of spherical particles with average diameter between 160 and 452 nm adhered to small films. The agglomerates have a tendency to change from film to particles with the energy applied to the synthesis. The study of the chemical structure showed a great presence of O 2 -Ti-O 2 (Ti surrounded by O) which can be found in most titanium oxides. Other chemical groups belonging to the organic phase were C=C=C, C=C=O and C 2 -C-Ch appearing from the dehydrogenation of TTIP, which can be a possible precursor of this reactions kind. The structural superficial analyses showed that the atomic composition varies according to type of substrate used. The greatest content of Ti was obtained on glass substrates. However, the synthesis conditions had not evident effect in the participation of chemical states found in the inorganic phase. The crystalline studies indicated that the material is amorphous, although the de convoluted X-ray spectra showed that the synthesized titanium oxides on glass tend to

  7. A new compound - Ta3Pb : manufacture, structure and properties

    International Nuclear Information System (INIS)

    Tuleushev, A.Zh.; Tuleushev, Yu.Zh.; Volodin, V.N.; Zhakanbaev, E.A.

    2003-01-01

    For the first time by the magnetron sputtering and tantalum deposition on substrates from molybdenum and tungsten the covers presenting the lead solution in cubic α-tantalum (up to 2.5 at % Pb) were obtained. The lead dissolution is accompanying by the Ta lattice parameter increasing from 0.3314 to 0.3321 nm in the lead concentration range from 0.2 to 2.5 at. % Pb. The cryogenic examinations of the synthesised covers conducted by four-probes electric resistance method show the absence the superconductivity up to the 4.2 K temperature. So, for the first time the Ta 2 Pb compound with A15 structure was synthesised and data for its identification were determined

  8. U6+ minerals and inorganic compounds: insights into an expanded structural hierarchy of crystal structures

    International Nuclear Information System (INIS)

    Burns, P.C.

    2005-01-01

    The crystal structures of uranyl minerals and inorganic uranyl compounds are important for understanding the genesis of U deposits, the interaction of U mine and mill tailings with the environment, transport of actinides in soils and the vadose zone, the performance of geological repositories for nuclear waste, and for the development of advanced materials with novel applications. Over the past decade, the number of inorganic uranyl compounds (including minerals) with known structures has more than doubled, and reconsideration of the structural hierarchy of uranyl compounds is warranted. Here, 368 inorganic crystal structures that contain essential U 6+ are considered (of which 89 are minerals). They are arranged on the basis of the topological details of their structural units, which are formed by the polymerization of polyhedra containing higher-valence cations. Overarching structural categories correspond to those based upon isolated polyhedra (8), finite clusters (43), chains (57), sheets (204), and frameworks (56) of polyhedra. Within these categories, structures are organized and compared upon the basis of either their graphical representations, or in the case of sheets involving sharing of edges of polyhedra, upon the topological arrangement of anions within the sheets. (author)

  9. From crystal to compound: structure-based antimalarial drug discovery.

    Science.gov (United States)

    Drinkwater, Nyssa; McGowan, Sheena

    2014-08-01

    Despite a century of control and eradication campaigns, malaria remains one of the world's most devastating diseases. Our once-powerful therapeutic weapons are losing the war against the Plasmodium parasite, whose ability to rapidly develop and spread drug resistance hamper past and present malaria-control efforts. Finding new and effective treatments for malaria is now a top global health priority, fuelling an increase in funding and promoting open-source collaborations between researchers and pharmaceutical consortia around the world. The result of this is rapid advances in drug discovery approaches and technologies, with three major methods for antimalarial drug development emerging: (i) chemistry-based, (ii) target-based, and (iii) cell-based. Common to all three of these approaches is the unique ability of structural biology to inform and accelerate drug development. Where possible, SBDD (structure-based drug discovery) is a foundation for antimalarial drug development programmes, and has been invaluable to the development of a number of current pre-clinical and clinical candidates. However, as we expand our understanding of the malarial life cycle and mechanisms of resistance development, SBDD as a field must continue to evolve in order to develop compounds that adhere to the ideal characteristics for novel antimalarial therapeutics and to avoid high attrition rates pre- and post-clinic. In the present review, we aim to examine the contribution that SBDD has made to current antimalarial drug development efforts, covering hit discovery to lead optimization and prevention of parasite resistance. Finally, the potential for structural biology, particularly high-throughput structural genomics programmes, to identify future targets for drug discovery are discussed.

  10. Structural trends in off stoichiometric chalcopyrite type compound semiconductors

    Energy Technology Data Exchange (ETDEWEB)

    Stephan, Christiane

    2011-03-15

    Energy supply is one of the most controversial topics that are currently discussed in our global community. Most of the energy delivered to the customer today has its origin in fossil and nuclear power plants. Indefinable risks and the radioactive waste repository problem of the latter as well as the global scarcity of fossil resources cause the renewable energies to grow more and more important for achieving sustainability. The main renewable energy sources are wind power, hydroelectric power and solar energy. On the photovoltaic (PV) market different materials are competing as part of different kinds of technologies, with the largest contribution still coming from wafer based crystalline silicon solar cells (95 %). Until now thin film solar cells only contribute a small portion to the whole PV market, but large capacities are under construction. Thin film photovoltaic shows a number of advantages in comparison to wafer based crystalline silicon PV. Among these material usage and production cost reduction are two prominent examples. The type of PV materials, which are analyzed in this work, are high potential compounds that are widely used as absorber layer in thin film solar cells. These are compound semiconductors of the type CuB{sup III}C{sup VI}{sub 2} (B{sup III} = In, Ga and C{sup VI} = Se, S). Several years of research have already gone into understanding the efficiency limiting factors for solar cell devices fabricated from this compound. Most of the studies concerning electronic defects are done by spectroscopic methods mostly performed using thin films from different kinds of synthesis, without any real knowledge regarding the structural origin of these defects. This work shows a systematic fundamental structural study of intrinsic point defects that are present within the material at various compositions in CuB{sup III}C{sup VI}{sub 2} compound semiconductors. The study is done on reference powder samples with well determined chemical composition and

  11. Kinetin Reversal of NaCl Effects

    Science.gov (United States)

    Katz, Adriana; Dehan, Klara; Itai, Chanan

    1978-01-01

    Leaf discs of Nicotiana rustica L. were floated on NaCl in the presence of kinetin or abscisic acid. On the 5th day 14CO2 fixation, [3H]leucine incorporation, stomatal conductance, and chlorophyll content were determined. Kinetin either partially or completely reversed the inhibitory effects of NaCl while ABA had no effect. PMID:16660618

  12. Dislocation structures and anomalous flow in L12 compounds

    Science.gov (United States)

    Dimiduk, D. M.

    1991-06-01

    The theory of the anomalous flow behavior of LI2 compounds has developed over the last 30 years. This theory has a foundation in the early estimates of the crystallographic anisotropy of antiphase boundary (APB) energy in these compounds. In spite of this critical aspect of the theory, it is only in the last five years that electron microscopy has been employed to quantify the APB energies and to determine the detailed nature of dislocation structures at each stage of deformation. The recent studies of several research groups have provided essentially consistent new details about the nature of dislocations in Ni3AI and a few other LI2 compounds which exhibit anomalous flow behavior. These studies have introduced several new concepts for the controlling dislocation mechanisms. Additionally, these studies have shown that in Ni3AI, the APB energies have only small variations in magnitude with change of the APB plane (they are nearly isotropic), are relatively insensitive to changes in solute content, and the anisotropy ratio does not correlate with alloy strength. The present manuscript provides a critical review of the new transmission electron microscopy (TEM) results along with the new concepts for the mechanism of anomalous flow. Inconsistencies and deficiencies within these new concepts are identified and discussed. The collective set of electron-microscopy results is discussed within the context of both the mechanical behavior of LI2 compounds and the Greenberg and Paidar, Pope and Vitek (PPV) models for anomalous flow. Conceptual consistency with these models can only be constructed if the Kear-Wilsdorf (K-W) configurations are treated as an irreversible work hardening or relaxation artifact and, specific details of these two models cannot be shown by electron microscopy. Alternatively, the structural features recently revealed by electron microscopy have not been assembled into a self-consistent model for yielding which fully addresses the mechanical behavior

  13. Cu hydrotalcite-like compounds: Morphological, structural and microstructural properties

    Energy Technology Data Exchange (ETDEWEB)

    Suarez, D. Rosales [Instituto Politecnico Nacional, ESIQIE, Av. IPN s/n, Edif. 8, UPALM, Mexico D.F. 07738 (Mexico); Zeifert, B.H. [Instituto Politecnico Nacional, ESIQIE, Av. IPN s/n, Edif. 8, UPALM, Mexico D.F. 07738 (Mexico)]. E-mail: bzeifert@yahoo.com; Garduno, M. Hesiquio [Instituto Politecnico Nacional, ESFM, Av. IPN s/n, Edif. 9, UPALM, Mexico D.F. 07738 (Mexico)]. E-mail: miguelhg@esfm.ipn.mx; Blasquez, J. Salmones [Instituto Politecnico Nacional, ESIQIE, Av. IPN s/n, Edif. 8, UPALM, Mexico D.F. 07738 (Mexico)]. E-mail: jose_salmones@yahoo.com.mx; Serrano, A. Romero [Instituto Politecnico Nacional, ESIQIE, Av. IPN s/n, Edif. 8, UPALM, Mexico D.F. 07738 (Mexico)

    2007-05-31

    Copper containing mixed oxides are widely employed as catalysts for the synthesis of methanol, higher alcohol, hydrocarbons from syngas at low temperature and pressure, and for NiO {sub x} reduction. In this work, a series of Mg-Al-Cu, as hydrotalcite-like compounds (Cu-HTlcs) precursors of mixed oxides were synthesized by direct coprecipitation. The effect of pH, Cu content and mechanical milling on the structure and texture of these materials was investigated. The obtained materials were characterized by X-ray diffraction, differential scanning calorimetry, scanning and transmission electron microscopy and BET surface area measurements. The results showed that the materials were nanocrystalline powders. The Cu-HTlcs has a hexagonal unit cell. The a and c parameters increased as a function of the Cu content in both milled and non-milled samples. Crystallite size also increased with Cu content in both cases and smaller for non-milled samples. In contrast, microstrain values were greater for milled samples. BET area decreased with Cu content and showed that materials synthesized were mesoporous type. Mechanical milling did not destroy the morphology of the samples.

  14. Electronic structure of magnesium diboride and related compounds

    Energy Technology Data Exchange (ETDEWEB)

    Paduani, C. [Departamento de Fisica, Universidade Federal de Santa Catarina, UFSC, Florianopolis, CEP 88040-900, SC (Brazil)

    2003-11-01

    The electronic structure of AlB{sub 2}-type diborides and related compounds has been investigated in first-principles calculations with the molecular cluster discrete variational method. For MgB{sub 2} was studied the effect of the lattice relaxation on the total density of states at the Fermi energy (N({epsilon}{sub F})). The results indicated that a contraction of about 2% in the lattice spacings a and c can lead to a slight increase of N({epsilon}{sub F}) for boron. In the MB{sub 2} diborides, M=Al, Ti, V, Cr, Zr, Nb, Mo and Ta, the largest contributions to N({epsilon}{sub F}) is observed for Cr, Mo and Nb. TiB{sub 2} possess the highest chemical stability in the series. The electronic specific heat coefficient {gamma} also is calculated for the diborides. The method is employed to obtain the partial B2p contribution to the total DOS at the Fermi level with the introduction of a monolayer of solute atoms as a substitution for Mg atoms of Na, Al, Ca, Ti, V, Cr, Zr, Nb, Mo and Ta in layered superstructures.. /M/B{sub 2}/Mg/B{sub 2}/.. A stronger covalent bonding between boron atoms is identified in these cases. (copyright 2003 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  15. Cu hydrotalcite-like compounds: Morphological, structural and microstructural properties

    International Nuclear Information System (INIS)

    Suarez, D. Rosales; Zeifert, B.H.; Garduno, M. Hesiquio; Blasquez, J. Salmones; Serrano, A. Romero

    2007-01-01

    Copper containing mixed oxides are widely employed as catalysts for the synthesis of methanol, higher alcohol, hydrocarbons from syngas at low temperature and pressure, and for NiO x reduction. In this work, a series of Mg-Al-Cu, as hydrotalcite-like compounds (Cu-HTlcs) precursors of mixed oxides were synthesized by direct coprecipitation. The effect of pH, Cu content and mechanical milling on the structure and texture of these materials was investigated. The obtained materials were characterized by X-ray diffraction, differential scanning calorimetry, scanning and transmission electron microscopy and BET surface area measurements. The results showed that the materials were nanocrystalline powders. The Cu-HTlcs has a hexagonal unit cell. The a and c parameters increased as a function of the Cu content in both milled and non-milled samples. Crystallite size also increased with Cu content in both cases and smaller for non-milled samples. In contrast, microstrain values were greater for milled samples. BET area decreased with Cu content and showed that materials synthesized were mesoporous type. Mechanical milling did not destroy the morphology of the samples

  16. Electronic structure of magnesium diboride and related compounds

    International Nuclear Information System (INIS)

    Paduani, C.

    2003-01-01

    The electronic structure of AlB 2 -type diborides and related compounds has been investigated in first-principles calculations with the molecular cluster discrete variational method. For MgB 2 was studied the effect of the lattice relaxation on the total density of states at the Fermi energy (N(ε F )). The results indicated that a contraction of about 2% in the lattice spacings a and c can lead to a slight increase of N(ε F ) for boron. In the MB 2 diborides, M=Al, Ti, V, Cr, Zr, Nb, Mo and Ta, the largest contributions to N(ε F ) is observed for Cr, Mo and Nb. TiB 2 possess the highest chemical stability in the series. The electronic specific heat coefficient γ also is calculated for the diborides. The method is employed to obtain the partial B2p contribution to the total DOS at the Fermi level with the introduction of a monolayer of solute atoms as a substitution for Mg atoms of Na, Al, Ca, Ti, V, Cr, Zr, Nb, Mo and Ta in layered superstructures.. /M/B 2 /Mg/B 2 /.. A stronger covalent bonding between boron atoms is identified in these cases. (copyright 2003 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  17. Synthesis, crystal structures and properties of lead phosphite compounds

    International Nuclear Information System (INIS)

    Song, Jun-Ling; Hu, Chun-Li; Xu, Xiang; Kong, Fang; Mao, Jiang-Gao

    2015-01-01

    Here, we report the preparation and characterization of two lead(II) phosphites, namely, Pb_2(HPO_3)_2 and Pb_2(HPO_3)(NO_3)_2 through hydrothermal reaction or simple solution synthesis, respectively. A new lead phosphite, namely, Pb_2(HPO_3)_2, crystallizes in the noncentrosymmetric space group Cmc2_1 (no. 36), which features 3D framework formed by the interconnection of 2D layer of lead(II) phosphites and 1D chain of [Pb(HPO_3)_5]_∞. The nonlinear optical properties of Pb_2(HPO_3)(NO_3)_2 have been studied for the first time. The synergistic effect of the stereo-active lone-pairs on Pb"2"+ cations and π-conjugated NO_3 units in Pb_2(HPO_3)(NO_3)_2 produces a moderate second harmonic generation (SHG) response of ∼1.8×KDP (KH_2PO_4), which is phase matchable (type I). IR, UV–vis spectra and thermogravimetric analysis (TGA) for the two compounds were also measured. - Graphical abstract: Two lead phosphites Pb_2(HPO_3)_2 and Pb_2(HPO_3)(NO_3)_2 are studied. A new lead phosphite Pb_2(HPO_3)_2 features a unique 3D framework structure and Pb_2(HPO_3)(NO_3)_2 shows a moderate SHG response of ∼1.8×KDP (KH_2PO_4). - Highlights: • A new lead phosphite, Pb_2(HPO_3)_2 is reported. • Pb_2(HPO_3)_2 features a unique 3D framework structure. • NLO property of Pb_2(HPO_3)(NO_3)_2 is investigated. • Pb_2(HPO_3)(NO_3)_2 produces a moderate SHG response of ∼1.8×KDP (KH_2PO_4).

  18. Testing the compounding structure of the CP-INARCH model

    OpenAIRE

    Weiß, Christian H.; Gonçalves, Esmeralda; Lopes, Nazaré Mendes

    2017-01-01

    A statistical test to distinguish between a Poisson INARCH model and a Compound Poisson INARCH model is proposed, based on the form of the probability generating function of the compounding distribution of the conditional law of the model. For first-order autoregression, the normality of the test statistics’ asymptotic distribution is established, either in the case where the model parameters are specified, or when such parameters are consistently estimated. As the test statistics’ law involv...

  19. Adsorption of small NaCl clusters on surfaces of silicon nanostructures

    International Nuclear Information System (INIS)

    Amsler, Maximilian; Alireza Ghasemi, S; Goedecker, Stefan; Neelov, Alexey; Genovese, Luigi

    2009-01-01

    We have studied possible adsorption geometries of neutral NaCl clusters on the disordered surface of a large silicon model tip used in non-contact atomic force microscopy. The minima hopping method was used to determine low energy model tip configurations as well as ground state geometries of isolated NaCl clusters. The combined system was treated with density functional theory. Alkali halides have proven to be strong structure seekers and tend to form highly stable ground state configurations whenever possible. The favored adsorption geometry for four Na and four Cl atoms was found to be an adsorption of four NaCl dimers due to the formation of Cl-Si bonds. However, for larger NaCl clusters, the increasing energy required to dissociate the cluster into NaCl dimers suggests that adsorption of whole clusters in their isolated ground state configuration is preferred.

  20. Structural determination of some uranyl compounds by vibrational spectroscopy

    International Nuclear Information System (INIS)

    Rodriguez S, A.; Martinez Q, E.

    1990-07-01

    The vibrational spectra of different uranyl compounds has been studied and of it spectral information has been used the fundamental asymmetric vibrational frequency, to determine the length and constant bond force U=O by means of the combination of the concept of absorbed energy and the mathematical expression of Badger modified by Jones. It is intended a factor that simplifies the mathematical treatment and the results are compared with the values obtained for other methods. (Author)

  1. Structure-based virtual screening and characterization of a novel IL-6 antagonistic compound from synthetic compound database

    Directory of Open Access Journals (Sweden)

    Wang J

    2016-12-01

    Full Text Available Jing Wang,1,* Chunxia Qiao,1,* He Xiao,1 Zhou Lin,1 Yan Li,1 Jiyan Zhang,1 Beifen Shen,1 Tinghuan Fu,2 Jiannan Feng1 1Department of Molecular Immunology, Beijing Institute of Basic Medical Sciences, 2First Affiliated Hospital of PLA General Hospital, Beijing, People’s Republic of China *These authors contributed equally to this work Abstract: According to the three-dimensional (3D complex structure of (hIL-6·hIL-6R·gp 1302 and the binding orientation of hIL-6, three compounds with high affinity to hIL-6R and bioactivity to block hIL-6 in vitro were screened theoretically from the chemical databases, including 3D-Available Chemicals Directory (ACD and MDL Drug Data Report (MDDR, by means of the computer-guided virtual screening method. Using distance geometry, molecular modeling and molecular dynamics trajectory analysis methods, the binding mode and binding energy of the three compounds were evaluated theoretically. Enzyme-linked immunosorbent assay analysis demonstrated that all the three compounds could block IL-6 binding to IL-6R specifically. However, only compound 1 could effectively antagonize the function of hIL-6 and inhibit the proliferation of XG-7 cells in a dose-dependent manner, whereas it showed no cytotoxicity to SP2/0 or L929 cells. These data demonstrated that the compound 1 could be a promising candidate of hIL-6 antagonist. Keywords: virtual screening, structural optimization, human interlukin-6, small molecular antagonist, XG-7 cells, apoptosis

  2. MnFe(PGe) compounds: Preparation, structural evolution, and magnetocaloric effects

    International Nuclear Information System (INIS)

    Yue Ming; Zhang Hong-Guo; Zhang Jiu-Xing; Liu Dan-Min

    2015-01-01

    The interdependences of preparation conditions, magnetic and crystal structures, and magnetocaloric effects (MCE) of the MnFePGe-based compounds are reviewed. Based upon those findings, a new method for the evaluation of the MCE in these compounds, based on differential scanning calorimetry (DSC), is proposed. The MnFePGe-based compounds are a group of magnetic refrigerants with giant magnetocaloric effect (GMCE), and as such, have drawn tremendous attention, especially due to their many advantages for practical applications. Structural evolution and phase transformation in the compounds as functions of temperature, pressure, and magnetic field are reported. Influences of preparation conditions upon the homogeneity of the compounds’ chemical composition and microstructure, both of which play a key role in the MCE and thermal hysteresis of the compounds, are introduced. Lastly, the origin of the “virgin effect” in the MnFePGe-based compounds is discussed. (paper)

  3. Generation of shock/discontinuity compound structures through magnetic reconnection in the geomagnetic tail

    Energy Technology Data Exchange (ETDEWEB)

    Weng, C. J. [Department of Physics, National Cheng Kung University, Tainan 701, Taiwan (China); Institute of Space Science, National Central University, Jungli 320, Taiwan (China); Lin, C. C. [Chemical Systems Research Division, Chung-Shan Institute of Science and Technology, Longtan 325, Taiwan (China); Lee, L. C. [Institute of Earth Science, Academia Sinica, Nankang 115, Taiwan (China); Institute of Space Science, National Central University, Jungli 320, Taiwan (China); Chao, J. K. [Institute of Space Science, National Central University, Jungli 320, Taiwan (China)

    2012-12-15

    We use 1-D hybrid code to simulate the generation and evolution of MHD discontinuities associated with magnetic reconnection in a current sheet. It is found that the leakage of slow shock (SS) downstream particles to upstream region tends to increase the ion parallel temperature and temperature anisotropy with {beta}{sub i||}/{beta}{sub i Up-Tack } Much-Greater-Than 1, where {beta}{sub i||}({beta}{sub i Up-Tack }) is the ion parallel (perpendicular) beta. As a result, the propagation speed of rotational discontinuity (RD) is highly reduced and RD becomes attached to SS, leading to formation of various compound structures in the reconnection outflow region. Four types of compound structure are found in our simulations: (a) RD-SS compound structure: the RD is attached to the leading part of SS, (b) SS-RD (DD) compound structure: RD is attached to the rear part of SS, (c) SS-RD-SS compound structure: RD is trapped inside SS, and (d) switch-off slow shock (SSS) with a rotational wave train. The type of compound structure generated depends on initial ion beta {beta}{sub i0} and magnetic shear angle {phi}. RD tends to move in front of SS to form an RD-SS compound structure for cases with low {beta}{sub i0}. RD stays behind SS and form an SS-RD (DD) compound structure for large {beta}{sub i0}. The SS-RD-SS compound structure is formed for intermediate values of {beta}{sub i0}. When the shear angle is 180 Degree-Sign , SSS with a wave train is formed.

  4. Structure of rhenium (5) complexes with petroleum organic sulfur compounds

    International Nuclear Information System (INIS)

    Akhmadieva, R.G.; Yusupova, N.A.; Numanov, N.U.; Basitova, S.M.

    1985-01-01

    Structure of Re(5) complexes with petroleum sulfides (L) of ReOCl 3 (L) 2 composition is studied by the UV- and IR-spectroscopy method in a short-wave and long-wave ranges. It is shown that Re(5) complex with L are of the form of flattened octahedron,where three Cl atoms and one L molecule are arranged in the plane around Re atom. The structure is analogous to structure of Re complexes with synthetic cyclic sulfides

  5. Non-classical structures of organic compounds: unusual stereochemistry and hypercoordination

    International Nuclear Information System (INIS)

    Minkin, Vladimir I; Minyaev, Ruslan M; Hoffmann, Roald

    2002-01-01

    Non-classical structures of organic compounds are defined as molecules containing non-tetrahedral tetracoordinate and/or hypercoordinate carbon atoms. The evolution of the views on this subject is considered and the accumulated theoretical and experimental data on the structures and dynamic transformations of non-classical organic compounds are systematised. It is shown that computational analysis using the methods and the software potential of modern quantum chemistry has now acquired high predictive capacity and is the most important source of data on the structures of non-classical compounds. The bibliography includes 227 references.

  6. THREE DIMENSIONAL CFD MODELLING OF FLOW STRUCTURE IN COMPOUND CHANNELS

    Directory of Open Access Journals (Sweden)

    Usman Ghani

    2010-10-01

    Full Text Available The computational modeling of three dimensional flows in a meandering compound channel has been performed in this research work. The flow calculations are performed by solving 3D steady state continuity and Reynolds averaged Navier-Stokes equations. The turbulence closure is approximated with standard - turbulence model. The model equations are solved numerically with a general purpose software package. A comprehensive validation of the simulated results against the experimental data and a demonstration that the software used in this study has matured enough for investigating practical engineering problems are the major contributions of this paper. The model was initially validated. This was achieved by computing streamwise point velocities at different depths of various sections and depth averaged velocities at three cross sections along the main channel and comparing these results with experimental data. After the validation of the model, predictions were made for different flow parameters including velocity contours at the surface, pressure distribution, turbulence intensity etc. The results gave an overall understanding of these flow variables in meandering channels. The simulation also established the good prediction capability of the standard - turbulence model for flows in compound channels.

  7. Magnetic structure and phase formation of magnetocaloric Mn-Fe-P-X compounds

    NARCIS (Netherlands)

    Ou, Z.Q.

    2013-01-01

    This thesis presents a study of the crystal and magnetic structure, the magnetocaloric effect and related physical properties in Mn-Fe-P-X compounds. The influences of boron addition in (Mn,Fe)2(P,As) compounds have been studied. It is found that boron atoms occupy interstitial sites within the

  8. Structural and physical effects of aroma compound binding to native starch granules

    DEFF Research Database (Denmark)

    Jørgensen, Anders Dysted; Jensen, Susanne L.; Ziegler, Gregory

    2012-01-01

    , potato and pea starches used represent different typical structural and chemical starch characteristics. Retention of the different aroma compounds varied from a few to one hundred percent and starch was found to induce as well as reduce aroma evaporation depending on the aroma compound and the starch...

  9. Crystal structure of new AsS2 compound

    International Nuclear Information System (INIS)

    Bolotina, N. B.; Brazhkin, V. V.; Dyuzheva, T. I.; Lityagina, L. M.; Kulikova, L. F.; Nikolaev, N. A.; Verin, I. A.

    2013-01-01

    AsS 2 single crystals have been obtained for the first time from an As 2 S 3 melt at pressures above 6 GPa and temperatures above 800 K in the As 2 S 3 → AsS + AsS 2 reaction. The monoclinic structure of the new high-pressure phase is solved by X-ray diffraction analysis and compared to the structure of high-pressure AsS phase, which was studied previously.

  10. Crystal structure of the quaternary compounds CuFe2AlSe4 and ...

    Indian Academy of Sciences (India)

    2014-05-29

    May 29, 2014 ... semiconductor compound families of the third-, fourth- and fifth-order derivatives of the .... showed single phases. The powder patterns were ... and tetragonal cells with similar magnitudes to the parent chalcopyrite structures,.

  11. Quantitative structure carcinogenicity relationship for detecting structural alerts in nitroso-compounds

    International Nuclear Information System (INIS)

    Helguera, Aliuska Morales; Cordeiro, M. Natalia D.S.; Perez, Miguel Angel Cabrera; Combes, Robert D.; Gonzalez, Maykel Perez

    2008-01-01

    In this work, Quantitative Structure-Activity Relationship (QSAR) modelling was used as a tool for predicting the carcinogenic potency of a set of 39 nitroso-compounds, which have been bioassayed in male rats by using the oral route of administration. The optimum QSAR model provided evidence of good fit and performance of predicitivity from training set. It was able to account for about 84% of the variance in the experimental activity and exhibited high values of the determination coefficients of cross validations, leave one out and bootstrapping (q 2 LOO = 78.53 and q 2 Boot = 74.97). Such a model was based on spectral moments weighted with Gasteiger-Marsilli atomic charges, polarizability and hydrophobicity, as well as with Abraham indexes, specifically the summation solute hydrogen bond basicity and the combined dipolarity/polarizability. This is the first study to have explored the possibility of combining Abraham solute descriptors with spectral moments. A reasonable interpretation of these molecular descriptors from a toxicological point of view was achieved by means of taking into account bond contributions. The set of relationships so derived revealed the importance of the length of the alkyl chains for determining carcinogenic potential of the chemicals analysed, and were able to explain the difference between mono-substituted and di-substituted nitrosoureas as well as to discriminate between isomeric structures with hydroxyl-alkyl and alkyl substituents in different positions. Moreover, they allowed the recognition of structural alerts in classical structures of two potent nitrosamines, consistent with their biotransformation. These results indicate that this new approach has the potential for improving carcinogenicity predictions based on the identification of structural alerts

  12. Manipulating Single Microdroplets of NaCl Solutions

    DEFF Research Database (Denmark)

    Utoft, Anders; Kinoshita, Koji; Bitterfield, Deborah

    2018-01-01

    fraction of S = 1.9, the saturation concentration of NaCl in aqueous solution as measured with nanograms of material (5.5 ± 0.1 M), the diffusion coefficient for water in octanol, D = (1.96 ± 0.10) × 10−6 cm2/s, and the effect of the solvent’s activity on dissolution kinetics. It is further shown...... growth are affected by changing the bathing medium from octanol to decane. A much slower loss of water-solvent and concomitant slower up-concentration of the NaCl solute resulted in a lower tendency to nucleate and slower crystal growth because much less excess material was available at the onset...... of nucleation in the decane system as compared to the octanol system. Thus, the crystal structure is reported to be dendritic for NaCl solution microdroplets dissolving rapidly and nucleating violently in octanol, while they are formed as single cubic crystals in a gentler way for solution-dissolution in decane...

  13. Characterization and crystal structures of new Schiff base macrocyclic compounds

    Czech Academy of Sciences Publication Activity Database

    Khalaji, A.D.; Ghoran, S.H.; Pojarová, Michaela; Dušek, Michal

    2015-01-01

    Roč. 56, č. 7 (2015), s. 1410-1414 ISSN 0022-4766 R&D Projects: GA ČR(CZ) GA14-03276S Institutional support: RVO:68378271 Keywords : synthesis * macrocyclic Schiff base * single crystal structure analysis * spectroscopy Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 0.536, year: 2015

  14. Antileishmanial activities of dihydrochalcones from piper elongatum and synthetic related compounds. Structural requirements for activity.

    Science.gov (United States)

    Hermoso, Alicia; Jiménez, Ignacio A; Mamani, Zulma A; Bazzocchi, Isabel L; Piñero, José E; Ravelo, Angel G; Valladares, Basilio

    2003-09-01

    Two dihydrochalcones (1 and 2) were isolated from Piper elongatum Vahl by activity-guided fractionation against extracellular promastigotes of Leishmania braziliensis in vitro. Their structures were elucidated by spectral analysis, including homonuclear and heteronuclear correlation NMR experiments. Derivatives 3-7 and 20 synthetic related compounds (8-27) were also assayed to establish the structural requirements for antileishmanial activity. Compounds 1-11 that proved to be more active that ketoconazol, used as positive control, were further assayed against promastigotes of Leishmania tropica and Leishmania infantum. Compounds 7 and 11, with a C(6)-C(3)-C(6) system, proved to be the most promising compounds, with IC(50) values of 2.98 and 3.65 microg/mL, respectively, and exhibited no toxic effect on macrophages (around 90% viability). Correlation between the molecular structures and antileishmanial activity is discussed in detail.

  15. Crystal structure and magnetism of layered perovskites compound EuBaCuFeO5

    Science.gov (United States)

    Lal, Surender; Mukherjee, K.; Yadav, C. S.

    2018-04-01

    Layered perovskite compounds have interesting multiferroic properties.YBaCuFeO5 is one of the layered perovskite compounds which have magnetic and dielectric transition above 200 K. The multiferroic properties can be tuned with the replacement of Y with some other rare earth ions. In this manuscript, structural and magnetic properties of layered perovskite compound EuBaCuFeO5 have been investigated. This compound crystallizes in the tetragonal structure with P4mm space group and is iso-structural with YBaCuFeO5. The magnetic transition has been found to shift to 120 K as compared to YBaCuFeO5 which has the transition at 200 K. This shift in the magnetic transition has been ascribed to the decrease in the chemical pressure that relaxes the magnetic moments.

  16. Polynuclear compounds of uranium: structure, reactivity and properties

    International Nuclear Information System (INIS)

    Mougel, V.

    2012-01-01

    The study and comprehension of actinide's fundamental chemistry have important implications both for the development of new nuclear fuel and for the nuclear fuel reprocessing. One of the major issues in these processes is the ease of uranium to undergo redox reactions and to form polynuclear assemblies, which largely perturb these processes. However, despite their relevance, only few synthetic routes towards polynuclear uranium assemblies are described in the literature, and most of the polynuclear complexes reported are formed by serendipity rather than by rational design. Moreover, polynuclear uranium compounds are highly promising for the design of magnetic materials with improved properties and for reactivity studies. The aim of this work is the synthesis of polynuclear uranium complexes and the study of their reactivity and coordination properties. New synthetic routes to uranium polynuclear assemblies were developed and the study of their physico-chemical properties was carried out. The first approach investigated was based on pentavalent uranyl chemistry. Uranyl(V) is known to form aggregates via an interaction between uranyl moieties often named cation-cation interaction, but the isolation of uranyl(V) complexes had been largely limited by its ease of disproportionation. We isolated the first stable uranyl(V) polynuclear assembly using Salen-type Schiff base ligand. Based on this result, a fine tuning of the ligand and counter-ion properties resulted in the isolation of a large family of uranyl(V) polynuclear assemblies and in a better understanding of the parameters ruling their stability. Moreover, rare examples of clear antiferromagnetic couplings were observed with these complexes. In addition, this synthetic path was used to build the first 5f-3d cluster presenting single molecule magnet properties. The second approach used in this thesis consisted in the synthesis of oxo/hydroxo uranium clusters. The controlled hydrolysis of trivalent uranium in

  17. Synthesis of mesomeric betaine compounds with imidazolium-enolate structure

    Directory of Open Access Journals (Sweden)

    Nina Gonsior

    2012-03-01

    Full Text Available The synthesis of a heterocyclic mesomeric betaine by quaternization reaction of 1-butylimidazole and tetrabromo-1,4-benzoquinone is presented. The structure was verified by means of X-ray single-crystal analysis, NMR and IR spectroscopy. Inclusion complexes of the heterocyclic mesomeric betaine with randomly methylated (1.8 β-cyclodextrin were investigated by UV–vis spectroscopy. Furthermore, the reaction conditions were applied to poly(vinylimidazole and 1,4-bis(1H-imidazol-1-ylbutane to obtain functionalized polymer networks and condensate polymers, respectively.

  18. Structure determination of organic compounds by 'electron pyrolysis'. Pt. 6

    International Nuclear Information System (INIS)

    Ege, G.; Gessner, K.; Schildknecht, H.

    1977-01-01

    By action of tritiated water on N-substituted 3-Amino-Δ 4 -thiazoline-2-ones and -2-thiones cleavage of the N-N-bond occurs with the formation of Δ 4 -thiazoline-2-ones and -2-thiones, respectively, and H 2 N-R 3 . Detection and identification of the fragments is performed by thin-layer chromatography and by comparison with authentic samples under the application of a radio-scanner. Such a fragmention is strong evidence for the five-membered ring structure. (orig.) [de

  19. Alloying effect on the electronic structures of hydrogen storage compounds

    Energy Technology Data Exchange (ETDEWEB)

    Yukawa, H.; Moringa, M.; Takahashi, Y. [Nagoya Univ. (Japan). Dept. of Mater. Sci. and Eng.

    1997-05-20

    The electronic structures of hydrogenated LaNi{sub 5} containing various 3d transition elements were investigated by the DV-X{alpha} molecular orbital method. The hydrogen atom was found to form a strong chemical bond with the Ni rather than the La atoms. The alloying modified the chemical bond strengths between atoms in a small metal octahedron containing a hydrogen atom at the center, resulting in the change in the hydrogen absorption and desorption characteristics of LaNi{sub 5} with alloying. (orig.) 7 refs.

  20. Thermodynamic and structure-property study of liquid-vapor equilibrium for aroma compounds.

    Science.gov (United States)

    Tromelin, Anne; Andriot, Isabelle; Kopjar, Mirela; Guichard, Elisabeth

    2010-04-14

    Thermodynamic parameters (T, DeltaH degrees , DeltaS degrees , K) were collected from the literature and/or calculated for five esters, four ketones, two aldehydes, and three alcohols, pure compounds and compounds in aqueous solution. Examination of correlations between these parameters and the range values of DeltaH degrees and DeltaS degrees puts forward the key roles of enthalpy for vaporization of pure compounds and of entropy in liquid-vapor equilibrium of compounds in aqueous solution. A structure-property relationship (SPR) study was performed using molecular descriptors on aroma compounds to better understand their vaporization behavior. In addition to the role of polarity for vapor-liquid equilibrium of compounds in aqueous solution, the structure-property study points out the role of chain length and branching, illustrated by the correlation between the connectivity index CHI-V-1 and the difference between T and log K for vaporization of pure compounds and compounds in aqueous solution. Moreover, examination of the esters' enthalpy values allowed a probable conformation adopted by ethyl octanoate in aqueous solution to be proposed.

  1. Magnetic and structural properties of yellow europium oxide compound and Eu(OH)3

    International Nuclear Information System (INIS)

    Lee, Dongwook; Seo, Jiwon; Valladares, Luis de los Santos; Avalos Quispe, O.; Barnes, Crispin H.W.

    2015-01-01

    A new material based on a yellow europium oxide compound was prepared from europium oxide in a high vacuum environment. The structural and magnetic properties of the material were investigated. Owing to the absence of a crystal structure, the material exhibited a disordered magnetic behavior. In a reaction with deionized (DI) water without applied heat, the compound assumed a white color as soon as the DI water reached the powder, and the structure became polycrystalline Eu(OH) 3 . The magnetic properties, such as the thermal hysteresis, disappeared after the reaction with DI water, and the magnetic susceptibility of the yellow oxide compound weakened. The magnetic properties of Eu(OH) 3 were also examined. Although Eu 3+ is present in Eu(OH) 3 , a high magnetic moment due to the crystal field effect was observed. - Graphical abstract: (top left) Optical image of the yellow europium oxide compound. (top right) Optical image of the product of DI water and yellow europium oxide. (bottom) Magnetization curves as a function of temperature measured in various magnetic field. - Highlights: • We prepared a new material based on a yellow europium oxide compound from europium oxide. • We characterized the magnetic properties of the material which exhibits a disordered magnetic behavior such as thermal hysteresis. • The compound turned white (Eu(OH) 3 ) as soon as the DI water reached the powder. • The thermal hysteresis disappeared after the reaction with DI water and the magnetic susceptibility of the yellow oxide compound weakened

  2. Compound Structure-Independent Activity Prediction in High-Dimensional Target Space.

    Science.gov (United States)

    Balfer, Jenny; Hu, Ye; Bajorath, Jürgen

    2014-08-01

    Profiling of compound libraries against arrays of targets has become an important approach in pharmaceutical research. The prediction of multi-target compound activities also represents an attractive task for machine learning with potential for drug discovery applications. Herein, we have explored activity prediction in high-dimensional target space. Different types of models were derived to predict multi-target activities. The models included naïve Bayesian (NB) and support vector machine (SVM) classifiers based upon compound structure information and NB models derived on the basis of activity profiles, without considering compound structure. Because the latter approach can be applied to incomplete training data and principally depends on the feature independence assumption, SVM modeling was not applicable in this case. Furthermore, iterative hybrid NB models making use of both activity profiles and compound structure information were built. In high-dimensional target space, NB models utilizing activity profile data were found to yield more accurate activity predictions than structure-based NB and SVM models or hybrid models. An in-depth analysis of activity profile-based models revealed the presence of correlation effects across different targets and rationalized prediction accuracy. Taken together, the results indicate that activity profile information can be effectively used to predict the activity of test compounds against novel targets. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  3. Structural changes in the ordering processes of macromolecular compounds

    International Nuclear Information System (INIS)

    Kobayashi, M.; Tashiro, K.

    1998-01-01

    In order to clarify the microscopically-viewed relationship between the conformational ordering process and the aggregation process of the macromolecular chains in the phase transitions from melt to solid or from solution to gel, the time-resolved Fourier-transform infrared spectra and small-angle X-ray or neutron scattering data have been analyzed in an organized manner. Two concrete examples were presented. (1) In the gelation phenomenon of syndiotactic polystyrene-organic solvent system, the ordered TTGG conformation is formed and develops with time. This conformational ordering is accelerated by the aggregation of these chain segments, resulting in the formation of macroscopic gel network. (2) In the isothermal crystallization process from the melt of polyethylene, the following ordering mechanism was revealed. The conformationally-disordered short trans conformers appear at first in the random coils of the melt. These disordered trans sequences grow to longer and more regular trans sequences of the orthorhombic-type crystal and then the isolated lamellae are formed. Afterwards, the stacked lamellar structure is developed without change of lamellar thickness but with small decrease in the long period, indicating an insertion of new lamellae between the already produced lamellar layers

  4. Structural, electronic and elastic properties of heavy fermion YbRh2 Laves phase compound

    Science.gov (United States)

    Pawar, Harsha; Shugani, Mani; Aynyas, Mahendra; Sanyal, Sankar P.

    2018-05-01

    The structural, electronic and elastic properties of YbRh2 Laves phase intermetallic compound which crystallize in cubic (MgCu2-type) structure have been investigated using ab-initio full potential linearized augmented plane wave (FP- LAPW) method with LDA and LDA+U approximation. The calculated ground state properties such as lattice parameter (a0), bulk modulus (B) and its pressure derivative (B') are in good agreement with available experimental and theoretical data. The electronic properties are analyzed from band structures and density of states. Elastic constants are predicted first time for this compound which obeys the stability criteria for cubic system.

  5. Molecular design chemical structure generation from the properties of pure organic compounds

    CERN Document Server

    Horvath, AL

    1992-01-01

    This book is a systematic presentation of the methods that have been developed for the interpretation of molecular modeling to the design of new chemicals. The main feature of the compilation is the co-ordination of the various scientific disciplines required for the generation of new compounds. The five chapters deal with such areas as structure and properties of organic compounds, relationships between structure and properties, and models for structure generation. The subject is covered in sufficient depth to provide readers with the necessary background to understand the modeling

  6. Electrolytic coloration of O22--doped NaCl crystals

    International Nuclear Information System (INIS)

    Qin Fang; Gu Hongen; Song Cuiying; Wang Na; Guo Meili; Wang Fen; Liu Jia

    2007-01-01

    O 2 2- -doped NaCl crystals are colored electrolytically by using a pointed cathode and a flat anode at various temperatures and voltages, which mainly benefit from appropriate coloration temperatures and voltages as well as anode structure of used electrolysis apparatus. Characteristic OH - , U, V 2 m , U A , V 2 , V 3 , O 2- -V a + complex, F, R 1 , R 2 and M absorption bands are observed in absorption spectra of the colored crystals. Production and conversion of color centers in electrolytic coloration is explained. Current-time curves for electrolytic colorations and their relationships with electrolytic colorations were given

  7. Anti-trypanosomal activities and structural chemical properties of selected compound classes.

    Science.gov (United States)

    Ponte-Sucre, Alicia; Bruhn, Heike; Schirmeister, Tanja; Cecil, Alexander; Albert, Christian R; Buechold, Christian; Tischer, Maximilian; Schlesinger, Susanne; Goebel, Tim; Fuß, Antje; Mathein, Daniela; Merget, Benjamin; Sotriffer, Christoph A; Stich, August; Krohne, Georg; Engstler, Markus; Bringmann, Gerhard; Holzgrabe, Ulrike

    2015-02-01

    Potent compounds do not necessarily make the best drugs in the market. Consequently, with the aim to describe tools that may be fundamental for refining the screening of candidates for animal and preclinical studies and further development, molecules of different structural classes synthesized within the frame of a broad screening platform were evaluated for their trypanocidal activities, cytotoxicities against murine macrophages J774.1 and selectivity indices, as well as for their ligand efficiencies and structural chemical properties. To advance into their modes of action, we also describe the morphological and ultrastructural changes exerted by selected members of each compound class on the parasite Trypanosoma brucei. Our data suggest that the potential organelles targeted are either the flagellar pocket (compound 77, N-Arylpyridinium salt; 15, amino acid derivative with piperazine moieties), the endoplasmic reticulum membrane systems (37, bisquaternary bisnaphthalimide; 77, N-Arylpyridinium salt; 68, piperidine derivative), or mitochondria and kinetoplasts (88, N-Arylpyridinium salt; 68, piperidine derivative). Amino acid derivatives with fumaric acid and piperazine moieties (4, 15) weakly inhibiting cysteine proteases seem to preferentially target acidic compartments. Our results suggest that ligand efficiency indices may be helpful to learn about the relationship between potency and chemical characteristics of the compounds. Interestingly, the correlations found between the physico-chemical parameters of the selected compounds and those of commercial molecules that target specific organelles indicate that our rationale might be helpful to drive compound design toward high activities and acceptable pharmacokinetic properties for all compound families.

  8. Electronic structure and properties of uranyl compounds. Problems of electron-donor conception

    International Nuclear Information System (INIS)

    Glebov, V.A.

    1982-01-01

    Comparison of the series of the ligand mutual substitution in the uranyl compounds with the ligand series of d-elements and with the uranyl ''covalent model'', is made. The data on ionization potentials of the ligand higher valent levels and on the structure of some uranyl nitrate compounds are considered. It is concluded that the mechanism of the ligand effect on the properties of uranyl grouping is more complex, than it is supposed in the traditional representations on the nature of electron-donor interactions in the uranyl compounds

  9. Crystal structure of a Zn-doped derivative of the Li17Ge4 compound

    International Nuclear Information System (INIS)

    Lacroix-Orio, L.; Tillard, M.; Belin, C.

    2008-01-01

    The compound Li 17-ε Zn ε Ge 4 has been obtained as a side product during the preparation of the intermetallic compound Li 8 Zn 2 Ge 3 from the elements. Its structure has been determined from single crystal X-ray diffraction intensities measured at 173 K. It crystallizes in the cubic system, F4-bar3m space group, a = 18.842(1) A, Z = 20. Its crystal structure is slightly different from those so far reported in the literature for the Zn-free phase Li 17 Ge 4 , particularly concerned are the positions and the site occupations of Li atoms. Most likely, these structural variations result from the presence of a small Zn concentration in the compound. The Zn doping atom has been found only at the specific Li 4d site (about 3 at.% Zn)

  10. Crystal structure of the Ce2Ni2Zn15 compound

    International Nuclear Information System (INIS)

    Opainich, I.M.; Pavlyuk, V.V.; Bodak, O.I.; Cherny, R.; Yvon, K.

    1996-01-01

    A structure of a new ternary compound of the composition Ce2Ni2Zn15 (sp.gr.R3-barm,a=0.9080(3) nm, c=1.3294(3) nm) was determined on single-crystal and powder specimens. The study was performed on a Philips PW1100 automatic diffractometer and a DRON-4.07 powder diffractometer. The Ce2Ni2Zn15 compound is crystallized in the Ce2Al2Co15 structure type with the aluminum positions being occupied by nickel and cobalt positions being occupied by zinc

  11. Structural elucidation and molecular docking of a novel antibiotic compound from cyanobacterium Nostoc sp. MGL001

    Directory of Open Access Journals (Sweden)

    Niveshika No Name

    2016-11-01

    Full Text Available Cyanobacteria are rich source of array of bioactive compounds. The present study reports a novel antibacterial bioactive compound purified from cyanobacterium Nostoc sp. MGL001 using various chromatographic techniques viz. thin layer chromatography (TLC and high performance liquid chromatography (HPLC. Further characterization was done using electrospray ionisation mass spectroscopy (ESIMS and nuclear magnetic resonance (NMR and predicted structure of bioactive compound was 9-Ethyliminomethyl-12-(morpholin - 4 - ylmethoxy -5, 8, 13, 16 – tetraaza – hexacene - 2, 3 dicarboxylic acid (EMTAHDCA. Structure of EMTAHDCA clearly indicated that it is a novel compound that was not reported in literature or natural product database. The compound exhibited growth inhibiting effects mainly against the gram negative bacterial strains and produced maximum zone of inhibition at 150 μg/mL concentration. The compound was evaluated through in silico studies for its ability to bind 30S ribosomal fragment (PDB ID: 1YRJ, 1MWL, 1J7T and 1LC4 and OmpF porin protein (4GCP, 4GCQ and 4GCS which are the common targets of various antibiotic drugs. Comparative molecular docking study revealed that EMTAHDCA has strong binding affinity for these selected targets in comparison to a number of most commonly used antibiotics. The ability of EMTAHDCA to bind the active sites on the proteins and 30S ribosomal fragments where the antibiotic drugs generally bind indicated that it is functionally similar to the commercially available drugs.

  12. Multivariate characterisation and quantitative structure-property relationship modelling of nitroaromatic compounds

    Energy Technology Data Exchange (ETDEWEB)

    Joensson, S. [Man-Technology-Environment Research Centre, Department of Natural Sciences, Orebro University, 701 82 Orebro (Sweden)], E-mail: sofie.jonsson@nat.oru.se; Eriksson, L.A. [Department of Natural Sciences and Orebro Life Science Center, Orebro University, 701 82 Orebro (Sweden); Bavel, B. van [Man-Technology-Environment Research Centre, Department of Natural Sciences, Orebro University, 701 82 Orebro (Sweden)

    2008-07-28

    A multivariate model to characterise nitroaromatics and related compounds based on molecular descriptors was calculated. Descriptors were collected from literature and through empirical, semi-empirical and density functional theory-based calculations. Principal components were used to describe the distribution of the compounds in a multidimensional space. Four components described 76% of the variation in the dataset. PC1 separated the compounds due to molecular weight, PC2 separated the different isomers, PC3 arranged the compounds according to different functional groups such as nitrobenzoic acids, nitrobenzenes, nitrotoluenes and nitroesters and PC4 differentiated the compounds containing chlorine from other compounds. Quantitative structure-property relationship models were calculated using partial least squares (PLS) projection to latent structures to predict gas chromatographic (GC) retention times and the distribution between the water phase and air using solid-phase microextraction (SPME). GC retention time was found to be dependent on the presence of polar amine groups, electronic descriptors including highest occupied molecular orbital, dipole moments and the melting point. The model of GC retention time was good, but the precision was not precise enough for practical use. An important environmental parameter was measured using SPME, the distribution between headspace (air) and the water phase. This parameter was mainly dependent on Henry's law constant, vapour pressure, log P, content of hydroxyl groups and atmospheric OH rate constant. The predictive capacity of the model substantially improved when recalculating a model using these five descriptors only.

  13. Structural instability and ground state of the U{sub 2}Mo compound

    Energy Technology Data Exchange (ETDEWEB)

    Losada, E.L., E-mail: losada@cab.cnea.gov.ar [SIM" 3, Centro Atómico Bariloche, Comisión Nacional de Energía Atómica (Argentina); Garcés, J.E. [Gerencia de Investigación y Aplicaciones Nucleares, Comisión Nacional de Energía Atómica (Argentina)

    2015-11-15

    This work reports on the structural instability at T = 0 °K of the U{sub 2}Mo compound in the C11{sub b} structure under the distortion related to the C{sub 66} elastic constant. The electronic properties of U{sub 2}Mo such as density of states (DOS), bands and Fermi surface (FS) are studied to understand the source of the instability. The C11{sub b} structure can be interpreted as formed by parallel linear chains along the z-directions each one composed of successive U–Mo–U blocks. Hybridization due to electronic interactions inside the U–Mo–U blocks is slightly modified under the D{sub 6} distortion. The change in distance between chains modifies the U–U interaction and produces a split of f-states. The distorted structure is stabilized by a decrease in energy of the hybridized states, mainly between d-Mo and f-U states, together with the f-band split. Consequently, an induced Peierls distortion is produced in U{sub 2}Mo due to the D{sub 6} distortion. It is important to note that the results of this work indicate that the structure of the ground state of the U{sub 2}Mo compound is not the assumed C11{sub b} structure. It is suggested for the ground state a structure with hexagonal symmetry (P6 #168), ∼0.1 mRy below the energy of the recently proposed Pmmn structure. - Highlights: • Structural instability of the C11b compound due to the D6 deformation. • Induced Peierls distortion due to the D6 deformation. • Distorted structure is stabilized by hybridization and split of f-Uranium state. • P6 (#168) suggested ground state for the U{sub 2}Mo compound.

  14. Structural instability and ground state of the U_2Mo compound

    International Nuclear Information System (INIS)

    Losada, E.L.; Garcés, J.E.

    2015-01-01

    This work reports on the structural instability at T = 0 °K of the U_2Mo compound in the C11_b structure under the distortion related to the C_6_6 elastic constant. The electronic properties of U_2Mo such as density of states (DOS), bands and Fermi surface (FS) are studied to understand the source of the instability. The C11_b structure can be interpreted as formed by parallel linear chains along the z-directions each one composed of successive U–Mo–U blocks. Hybridization due to electronic interactions inside the U–Mo–U blocks is slightly modified under the D_6 distortion. The change in distance between chains modifies the U–U interaction and produces a split of f-states. The distorted structure is stabilized by a decrease in energy of the hybridized states, mainly between d-Mo and f-U states, together with the f-band split. Consequently, an induced Peierls distortion is produced in U_2Mo due to the D_6 distortion. It is important to note that the results of this work indicate that the structure of the ground state of the U_2Mo compound is not the assumed C11_b structure. It is suggested for the ground state a structure with hexagonal symmetry (P6 #168), ∼0.1 mRy below the energy of the recently proposed Pmmn structure. - Highlights: • Structural instability of the C11b compound due to the D6 deformation. • Induced Peierls distortion due to the D6 deformation. • Distorted structure is stabilized by hybridization and split of f-Uranium state. • P6 (#168) suggested ground state for the U_2Mo compound.

  15. SGC method for predicting the standard enthalpy of formation of pure compounds from their molecular structures

    International Nuclear Information System (INIS)

    Albahri, Tareq A.; Aljasmi, Abdulla F.

    2013-01-01

    Highlights: • ΔH° f is predicted from the molecular structure of the compounds alone. • ANN-SGC model predicts ΔH° f with a correlation coefficient of 0.99. • ANN-MNLR model predicts ΔH° f with a correlation coefficient of 0.90. • Better definition of the atom-type molecular groups is presented. • The method is better than others in terms of combined simplicity, accuracy and generality. - Abstract: A theoretical method for predicting the standard enthalpy of formation of pure compounds from various chemical families is presented. Back propagation artificial neural networks were used to investigate several structural group contribution (SGC) methods available in literature. The networks were used to probe the structural groups that have significant contribution to the overall enthalpy of formation property of pure compounds and arrive at the set of groups that can best represent the enthalpy of formation for about 584 substances. The 51 atom-type structural groups listed provide better definitions of group contributions than others in the literature. The proposed method can predict the standard enthalpy of formation of pure compounds with an AAD of 11.38 kJ/mol and a correlation coefficient of 0.9934 from only their molecular structure. The results are further compared with those of the traditional SGC method based on MNLR as well as other methods in the literature

  16. Magnetic and structural properties of yellow europium oxide compound and Eu(OH){sub 3}

    Energy Technology Data Exchange (ETDEWEB)

    Lee, Dongwook, E-mail: dongwookleedl324@gmail.com [Cavendish Laboratory, University of Cambridge, J. J Thomson Av., Cambridge CB3 0HE (United Kingdom); Seo, Jiwon, E-mail: jiwonseo@yonsei.ac.kr [Department of Physics and IPAP, Yonsei University, Seoul 120-749 (Korea, Republic of); Valladares, Luis de los Santos [Cavendish Laboratory, University of Cambridge, J. J Thomson Av., Cambridge CB3 0HE (United Kingdom); Avalos Quispe, O. [Laboratorio de Cerámicos y Nanomateriales, Facultad de Ciencias Físicas, Universidad Nacional Mayor de San Marcos, Ap. Postal 14-0149, Lima, Perú (Peru); Barnes, Crispin H.W. [Cavendish Laboratory, University of Cambridge, J. J Thomson Av., Cambridge CB3 0HE (United Kingdom)

    2015-08-15

    A new material based on a yellow europium oxide compound was prepared from europium oxide in a high vacuum environment. The structural and magnetic properties of the material were investigated. Owing to the absence of a crystal structure, the material exhibited a disordered magnetic behavior. In a reaction with deionized (DI) water without applied heat, the compound assumed a white color as soon as the DI water reached the powder, and the structure became polycrystalline Eu(OH){sub 3}. The magnetic properties, such as the thermal hysteresis, disappeared after the reaction with DI water, and the magnetic susceptibility of the yellow oxide compound weakened. The magnetic properties of Eu(OH){sub 3} were also examined. Although Eu{sup 3+} is present in Eu(OH){sub 3}, a high magnetic moment due to the crystal field effect was observed. - Graphical abstract: (top left) Optical image of the yellow europium oxide compound. (top right) Optical image of the product of DI water and yellow europium oxide. (bottom) Magnetization curves as a function of temperature measured in various magnetic field. - Highlights: • We prepared a new material based on a yellow europium oxide compound from europium oxide. • We characterized the magnetic properties of the material which exhibits a disordered magnetic behavior such as thermal hysteresis. • The compound turned white (Eu(OH){sub 3}) as soon as the DI water reached the powder. • The thermal hysteresis disappeared after the reaction with DI water and the magnetic susceptibility of the yellow oxide compound weakened.

  17. A first-principles study of the electronic structure of the sulvanite compounds

    Energy Technology Data Exchange (ETDEWEB)

    Osorio-Guillen, J.M., E-mail: jorge.osorio@fisica.udea.edu.co [Instituto de Fisica, Universidad de Antioquia, Medellin A.A. 1226 (Colombia); Espinosa-Garcia, W.F. [Instituto de Fisica, Universidad de Antioquia, Medellin A.A. 1226 (Colombia)

    2012-03-15

    We have investigated by means of first-principles total energy calculations the electronic structure of the sulvanite compounds: Cu{sub 3}VS{sub 4}, Cu{sub 3}NbS{sub 4} and Cu{sub 3}TaS{sub 4}; the later is a possible candidate as a p-type transparent conductor with potential applications in solar cells and electrochromic devices. The calculated electronic structure shows that these compounds are indirect band gap semiconductors, with the valence band maximum located at the R-point and the conduction band minimum located at the X-point. The character of the valence band maximum is dominated by Cu d-states and the character of the conduction band minimum is due to the d-states of the group five elements. From the calculated charge density and electron localisation function we can conclude that the sulvanite compounds are polar covalent semiconductors.

  18. Structural characterisation of Tpx from Yersinia pseudotuberculosis reveals insights into the binding of salicylidene acylhydrazide compounds.

    Directory of Open Access Journals (Sweden)

    Mads Gabrielsen

    Full Text Available Thiol peroxidase, Tpx, has been shown to be a target protein of the salicylidene acylhydrazide class of antivirulence compounds. In this study we present the crystal structures of Tpx from Y. pseudotuberculosis (ypTpx in the oxidised and reduced states, together with the structure of the C61S mutant. The structures solved are consistent with previously solved atypical 2-Cys thiol peroxidases, including that for "forced" reduced states using the C61S mutant. In addition, by investigating the solution structure of ypTpx using small angle X-ray scattering (SAXS, we have confirmed that reduced state ypTpx in solution is a homodimer. The solution structure also reveals flexibility around the dimer interface. Notably, the conformational changes observed between the redox states at the catalytic triad and at the dimer interface have implications for substrate and inhibitor binding. The structural data were used to model the binding of two salicylidene acylhydrazide compounds to the oxidised structure of ypTpx. Overall, the study provides insights into the binding of the salicylidene acylhydrazides to ypTpx, aiding our long-term strategy to understand the mode of action of this class of compounds.

  19. Tannin structural elucidation and quantitative ³¹P NMR analysis. 1. Model compounds.

    Science.gov (United States)

    Melone, Federica; Saladino, Raffaele; Lange, Heiko; Crestini, Claudia

    2013-10-02

    Tannins and flavonoids are secondary metabolites of plants that display a wide array of biological activities. This peculiarity is related to the inhibition of extracellular enzymes that occurs through the complexation of peptides by tannins. Not only the nature of these interactions, but more fundamentally also the structure of these heterogeneous polyphenolic molecules are not completely clear. This first paper describes the development of a new analytical method for the structural characterization of tannins on the basis of tannin model compounds employing an in situ labeling of all labile H groups (aliphatic OH, phenolic OH, and carboxylic acids) with a phosphorus reagent. The ³¹P NMR analysis of ³¹P-labeled samples allowed the unprecedented quantitative and qualitative structural characterization of hydrolyzable tannins, proanthocyanidins, and catechin tannin model compounds, forming the foundations for the quantitative structural elucidation of a variety of actual tannin samples described in part 2 of this series.

  20. Synthesis, characterization and crystal structures of new organic compounds containing cyanoacrylic acid

    Czech Academy of Sciences Publication Activity Database

    Khalaji, A.D.; Mogheiseh, M.; Eigner, Václav; Dušek, Michal; Chow, T.J.; Maddahi, E.

    2015-01-01

    Roč. 1098, Oct (2015), s. 318-323 ISSN 0022-2860 R&D Projects: GA ČR(CZ) GA14-03276S Institutional support: RVO:68378271 Keywords : organic compounds * cyanoacrylic acid * single-crystal structure analysis * dye-sensitized solar cells * density functional theory Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 1.780, year: 2015

  1. Structure, production and properties of high-melting compounds and systems (hard materials and hard metals)

    International Nuclear Information System (INIS)

    Holleck, H.; Thuemmler, F.

    1979-07-01

    The report contains contributions by various authors to the research project on the production, structure, and physical properties of high-melting compounds and systems (hard metals and hard materials), in particular WC-, TaC-, and MoC-base materials. (GSCH) [de

  2. Heat capacity anomalies associated with structural transformations in. beta. -W and perovskite compounds

    Energy Technology Data Exchange (ETDEWEB)

    Viswanathan, R [Brookhaven National Lab., Upton, NY; Ho, J C

    1977-01-01

    The similarity of the heat capacity anomalies, often observed with structural transformations driven by soft phonons, in both ..beta..-W and perovskite compounds is discussed referring to our recent work on V/sub 3/Si and RbCaF/sub 3/.

  3. STRUCTURE IDENTIFICATION OF A TRIMER STILBENOID COMPOUND FROM STEM BARK Hopea nigra (DIPTEROCARPACEAE

    Directory of Open Access Journals (Sweden)

    Sri Atun

    2010-06-01

    Full Text Available Bioactivity as antihephatotoxic directed fractionation of aceton extract from the stem bark of Hopea nigra (Dipterocarpaceae afforded a stilbenoid trimer, namely vaticanol G (1. The structure of this compound were elucidated based on physical and spectroscopic data (UV, IR, MS, 1H and 13C NMR 1D and 2D. Keywords: Vaticanol G; Hopea nigra; antihepatotoxic; Dipterocarpaceae.

  4. Structure of metal-rich (001) surfaces of III-V compound semiconductors

    DEFF Research Database (Denmark)

    Kumpf, C.; Smilgies, D.; Landemark, E.

    2001-01-01

    The atomic structure of the group-III-rich surface of III-V semiconductor compounds has been under intense debate for many years, yet none of the models agrees with the experimental data available. Here we present a model for the three-dimensional structure of the (001)-c(8x2) reconstruction on In......(8 x 2) reconstructions of III-V semiconductor surfaces contain the same essential building blocks....

  5. General scheme for elucidating the structure of organic compounds using spectroscopic and spectrometric methods

    International Nuclear Information System (INIS)

    Ribeiro, Carlos Magno R.; Souza, Nelson Angelo de

    2007-01-01

    This work describes a systematic method to be applied in undergraduate courses of organic chemistry, correlating infrared spectra, hydrogen and carbon-13 nuclear magnetic resonance, and mass spectra. To this end, a scheme and a table were developed to conduct the elucidation of the structure of organic compounds initially using infrared spectra. Interpretation of hydrogen and carbon-13 nuclear magnetic resonance spectra and of mass spectra is used to confirm the proposed structure. (author)

  6. Organotin compounds cause structure-dependent induction of progesterone in human choriocarcinoma Jar cells.

    Science.gov (United States)

    Hiromori, Youhei; Yui, Hiroki; Nishikawa, Jun-ichi; Nagase, Hisamitsu; Nakanishi, Tsuyoshi

    2016-01-01

    Organotin compounds, such as tributyltin (TBT) and triphenyltin (TPT), are typical environmental contaminants and suspected endocrine-disrupting chemicals because they cause masculinization in female mollusks. In addition, previous studies have suggested that the endocrine disruption by organotin compounds leads to activation of peroxisome proliferator-activated receptor (PPAR)γ and retinoid X receptor (RXR). However, whether organotin compounds cause crucial toxicities in human development and reproduction is unclear. We here investigated the structure-dependent effect of 12 tin compounds on mRNA transcription of 3β-hydroxysteroid dehydrogenase type I (3β-HSD I) and progesterone production in human choriocarcinoma Jar cells. TBT, TPT, dibutyltin, monophenyltin, tripropyltin, and tricyclohexyltin enhanced progesterone production in a dose-dependent fashion. Although tetraalkyltin compounds such as tetrabutyltin increased progesterone production, the concentrations necessary for activation were 30-100 times greater than those for trialkyltins. All tested active organotins increased 3β-HSD I mRNA transcription. We further investigated the correlation between the agonistic activity of organotin compounds on PPARγ and their ability to promote progesterone production. Except for DBTCl2, the active organotins significantly induced the transactivation function of PPARγ. In addition, PPARγ knockdown significantly suppressed the induction of mRNA transcription of 3β-HSD I by all active organotins except DBTCl2. These results suggest that some organotin compounds promote progesterone biosynthesis in vitro by inducing 3β-HSD I mRNA transcription via the PPARγ signaling pathway. The placenta represents a potential target organ for these compounds, whose endocrine-disrupting effects might cause local changes in progesterone concentration in pregnant women. Copyright © 2014 Elsevier Ltd. All rights reserved.

  7. Electronic structure and physical properties of Heusler compounds for thermoelectric and spintronic applications

    Energy Technology Data Exchange (ETDEWEB)

    Ouardi, Siham

    2012-03-19

    This thesis focuses on synthesis as well as investigations of the electronic structure and properties of Heusler compounds for spintronic and thermoelectric applications. The first part reports on the electronic and crystal structure as well as the mechanical, magnetic, and transport properties of the polycrystalline Heusler compound Co{sub 2}MnGe. The crystalline structure was examined in detail by extended X-ray absorption fine structure spectroscopy and anomalous X-ray diffraction. The low-temperature magnetic moment agrees well with the Slater-Pauling rule and indicates a half-metallic ferromagnetic state of the compound, as is predicted by ab-initio calculations. Transport measurements and hard X-ray photoelectron spectroscopy (HAXPES) were performed to explain the electronic structure of the compound. A major part of the thesis deals with a systematical investigation of Heusler compounds for thermoelectric applications. This thesis focuses on the search for new p-type Heusler compounds with high thermoelectric efficiency. The substitutional series NiTi{sub 1-x}M{sub x}Sn (where M=Sc, V and 0structure and transport properties. The results show the possibility to create n-type and p-type thermoelectrics within one Heusler compound. The pure compounds showed n-type behavior, while under Sc substitution the system switched to p-type behavior. A maximum Seebeck coefficient of +230 {mu}V/K (350 K) was obtained for NiTi{sub 0.26}Sc{sub 0.04}Zr{sub 0.35}Hf{sub 0.35}Sn. HAXPES valence band measurement show massive in gap states for the parent compounds NiTiSn, CoTiSb and NiTi{sub 0.3}Zr{sub 0.35}Hf{sub 0.35}Sn. This proves that the electronic states close to the Fermi energy play a key role for the behavior of the transport properties. Furthermore, the electronic structure of the gapless Heusler compounds PtYSb, PtLaBi and PtLuSb were investigated by bulk

  8. Synthesis, crystal structure, and photoluminescence of a lithium isothiocyanate compound with 18-crown-6

    Energy Technology Data Exchange (ETDEWEB)

    Fu, Shan; Fu, Bo; Zhao, Zhen; Liu, Xi [Chongqing Normal Univ. (China). Chongqing Key Lab. of Inorganic Functional Materials

    2018-04-01

    The investigation of the supramolecular interactions between the lithium isothiocyanate salt and 18-crown-6 (18C-6) in commercial tetrahydrofuran leads to the formation of a lithium compound, LiNCS(H{sub 2}O)(18C-6) (1). In the crystal structure the asymmetric unit contains two similar LiNCS(H{sub 2}O)(18C-6) molecules. Solid-state photoluminescence experiments have shown that compound 1 emits violet luminescence, and its possible emission mechanism was investigated in detail based on theoretical calculations.

  9. Structure and magnetic transition of LaFe13-xSix compounds

    International Nuclear Information System (INIS)

    Bo Liuxu; Altounian, Z; Ryan, D H

    2003-01-01

    Structure and magnetic transitions were investigated by x-ray diffraction and Moessbauer spectroscopy in LaFe 13-x Si x compounds with x = 1.6, 2.0 and 2.6. With increasing Si content, the La-Fe interatomic distance decreased while the average Fe-Fe distance increased. These changes affect the structural stability and the magnetic properties of the compounds. The temperature dependence of the hyperfine field for the compound with x = 2.6 can be fitted very well using a mean field model with a Brillouin function (BF) while that for the compounds with x = 1.6 and 2.0 changes more sharply than that predicted by the BF relation near the Curie temperature. The different nature of the magnetic transition with different Si content originates from the spatial distribution of the Si atoms and related variation of the La-(Fe, Si) and the Fe-Fe distances in the cubic NaZn 13 structure

  10. AgLnSb/sub 2/O/sub 7/ compounds with weberite structure

    Energy Technology Data Exchange (ETDEWEB)

    Lopatin, S S; Aver' yanova, L N; Belyaev, I N; Zvyagintsev, B I; Dyatlov, Eh V [Rostovskij-na-Donu Gosudarstvennyj Univ. (USSR)

    1982-11-01

    The interaction between AgSbO/sub 3/ and LnSbO/sub 4/ in the solid phase at 1100-1150 deg C has been investigated. AgLnSb/sub 2/O/sub 7/ compounds with weberite crystal structure are formed in Ln=La, Pr, Nd, Sm cases but in Ln=Eu, Cd, Dy, Er cases the formation of termary oxides of the indicated composition has not been observed. Inasmuch as compounds of the general formula A/sub 2/B/sub 2/O/sub 7/ with average cation radii Rsub(B) >0.60 A and 1.65 <= Rsub(A)/Rsub(B) <= 2.20 can crystallize in weberite, pyrochlore and laminated perovskite-like structurer, conditions of the existence of the above mentioned structures depending on A and B dimensions and electronegativity are discussed.

  11. Boiling points of halogenated aliphatic compounds: a quantitative structure-property relationship for prediction and validation.

    Science.gov (United States)

    Oberg, Tomas

    2004-01-01

    Halogenated aliphatic compounds have many technical uses, but substances within this group are also ubiquitous environmental pollutants that can affect the ozone layer and contribute to global warming. The establishment of quantitative structure-property relationships is of interest not only to fill in gaps in the available database but also to validate experimental data already acquired. The three-dimensional structures of 240 compounds were modeled with molecular mechanics prior to the generation of empirical descriptors. Two bilinear projection methods, principal component analysis (PCA) and partial-least-squares regression (PLSR), were used to identify outliers. PLSR was subsequently used to build a multivariate calibration model by extracting the latent variables that describe most of the covariation between the molecular structure and the boiling point. Boiling points were also estimated with an extension of the group contribution method of Stein and Brown.

  12. Competition between intermolecular interaction and configuration entropy as the structure-determining factor for inclusion compounds

    Energy Technology Data Exchange (ETDEWEB)

    Subbotin, O.; Belosludov, V.; Adamova, T. [Russian Academy of Science, Novosibirsk (Russian Federation). Nikolaev Inst. of Inorganic Chemistry; Belosludov, R.; Kawazoe, Y. [Tohoku Univ., Aoba-ku, Sendai (Japan). Inst. for Materials Research; Kudoh, J.I. [Tohoku Univ., Aoba-ku, Sendai (Japan). Center for Northeast Asia Studies

    2008-07-01

    This paper presented a newly developed method to accurately predict the thermodynamic properties of clathrate hydrates, particularly their structural phase transitions under pressure. The method is based on the theory of Van-der-Waals and Platteeuw with some modifications that include the influence of guest molecules on the host lattice. The model was used to explain the exception from the established rule that small guest molecules form structure s1 and large molecules form structure s2 hydrates. In this study, the thermodynamic properties of argon (Ar) hydrate and methane hydrate, each in both cubic structure s1 and s2 were modelled. The model showed that two competing factors play a role in the formation of inclusions, notably the intermolecular interaction of guest molecules with water molecules, and the configuration entropy. Competition of these 2 factors determines the structure of hydrate formed at different pressures. The model provides an accurate description of the thermodynamic properties of gas hydrates and how they behave under pressure. For the argon hydrates, the structural phase transition from structure s2 to s1 at high pressure was predicted, while methane hydrates were predicted to be metastable in the s2 structure. The model can be used for other inclusion compounds with the same type of composition such as clathrate silicon, zeolites, and inclusion compounds of semiconductor elements. 17 refs., 5 figs.

  13. Demonstration of molecular beam epitaxy and a semiconducting band structure for I-Mn-V compounds

    International Nuclear Information System (INIS)

    Jungwirth, T.; Novak, V.; Cukr, M.; Zemek, J.; Marti, X.; Horodyska, P.; Nemec, P.; Holy, V.; Maca, F.; Shick, A. B.; Masek, J.; Kuzel, P.; Nemec, I.; Gallagher, B. L.; Campion, R. P.; Foxon, C. T.; Wunderlich, J.

    2011-01-01

    Our ab initio theory calculations predict a semiconducting band structure of I-Mn-V compounds. We demonstrate on LiMnAs that high-quality materials with group-I alkali metals in the crystal structure can be grown by molecular beam epitaxy. Optical measurements on the LiMnAs epilayers are consistent with the theoretical electronic structure. Our calculations also reproduce earlier reports of high antiferromagnetic ordering temperature and predict large, spin-orbit-coupling-induced magnetic anisotropy effects. We propose a strategy for employing antiferromagnetic semiconductors in high-temperature semiconductor spintronics.

  14. Molecules and Models The molecular structures of main group element compounds

    CERN Document Server

    Haaland, Arne

    2008-01-01

    This book provides a systematic description of the molecular structures and bonding in simple compounds of the main group elements with particular emphasis on bond distances, bond energies and coordination geometries. The description includes the structures of hydrogen, halogen and methyl derivatives of the elements in each group, some of these molecules are ionic, some polar covalent. The survey of molecules whose structures conform to well-established trends is followed byrepresentative examples of molecules that do not conform. We also describe electron donor-acceptor and hydrogen bonded co

  15. A herbicide structure-activity analysis of the antimalarial lead compound MMV007978 against Arabidopsis thaliana.

    Science.gov (United States)

    Corral, Maxime G; Leroux, Julie; Tresch, Stefan; Newton, Trevor; Stubbs, Keith A; Mylne, Joshua S

    2018-07-01

    To fight herbicide-resistant weeds, new herbicides are needed; particularly ones with new modes of action. Building on the revelation that many antimalarial drugs are herbicidal, here we focus on the Medicines for Malaria Venture antimalarial lead compound MMV007978 that has herbicidal activity against the model plant Arabidopsis thaliana. Twenty-two variations of the lead compound thiophenyl motif revealed that change was tolerated provided ring size and charge were retained. MMV007978 was active against select monocot and dicot weeds, and physiological profiling indicated that its mode of action is related to germination and cell division. Of interest is the fact that the compound has a profile that is currently not found among known herbicides. We demonstrate that the antimalarial compound MMV007978 is also herbicidal and that exploiting lead compounds that are often understudied could lead to the identification of interesting herbicidal scaffolds. Further structural investigation of MMV007978 could provide improved herbicidal chemistries with a potential new mode of action. © 2018 Society of Chemical Industry. © 2018 Society of Chemical Industry.

  16. Interactions between radionuclides and organic colloids. Structure and reactivity of humic compounds

    International Nuclear Information System (INIS)

    Plancque, G.

    2001-09-01

    Humic compounds are the main organic colloids present in natural waters. These compounds can significantly modify the speciation of metals and control their properties, like migration, toxicity or bio-availability. It is thus important to study their speciation in conditions representative to those encountered in the natural environment. The aim of this work is to analyze the reactivity of these humic compounds. Two spectroscopic techniques have been used: the time-resolution laser spectro-fluorimetry, limited to the study of fluorescent elements, and the electro-spray source mass spectroscopy which requires the development of specific protocols for all elements of the periodic classification system. Europium, a fluorescent element analogue to trivalent actinides, has been chosen as test-metal for the intercomparison of both spectroscopic techniques. The first technique has permitted to determine the inorganic and organic speciation (spectra and lifetime of europium hydroxides and carbonates, and constants of interaction with humic acids, respectively). The limitations of this technique in the study of inorganic speciation has been evidenced. Humic compounds have a badly defined structure. The use of high-resolution mass spectroscopy has permitted to propose in a direct and experimental way, a molecular structure of aquatic fulvic acids in agreement with their known physico-chemical properties. (J.S.)

  17. Crystal structures and luminescence of two cadmium-carboxylate cluster-based compounds with mixed ligands

    Energy Technology Data Exchange (ETDEWEB)

    Ma, Hui-Fang; Lei, Qian; Wang, Yu-Ling; Yin, Shun-Gao; Liu, Qing-Yan [College of Chemistry and Chemical Engineering and Key Lab. of Functional Small Organic Molecule of Ministry of Education, Jiangxi Normal Univ., Nanchang (China)

    2017-04-04

    Reactions of Cd(NO{sub 3}){sub 2}.4H{sub 2}O with 2-quinolinecarboxylic acid (H-QLC) in the presence of 1,4-benzenedicarboxylic acid (H{sub 2}-BDC) or 1,3,5-benzenetricarboxylic acid (H-BTC) in DMF/H{sub 2}O solvent afforded two compounds, namely, [Cd(QLC)(BDC){sub 1/2}(H{sub 2}O)]{sub n} (1) and [Cd(QLC)(BTC){sub 1/3}]{sub n} (2). Both compounds are two-dimensional (2D) frameworks but feature different cadmium-carboxylate clusters as a result of the presence of the polycarboxylate ligands with different geometries and coordination preference. The dinuclear Cd{sub 2}(QLC){sub 2} units in 1 are bridged by the pairs of bridging water ligands to give a one-dimensional (1D) chain, which is further linked by the second ligand of BDC{sup 2-} to form a 2D structure. Compound 2 is constructed from unique hexanuclear macrometallacyclic Cd{sub 6}(QLC){sub 6} clusters, which are linked by the surrounding BTC{sup 3-} ligands to generate a 2D structure. Photoluminescence studies showed both compounds exhibit ligand-centered luminescent emissions with emission maxima at 405 and 401 nm, respectively. (copyright 2017 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  18. Structure and properties of quarternary and tetragonal Heusler compounds for spintronics and spin transver torque applications

    Energy Technology Data Exchange (ETDEWEB)

    Zamani, Vajiheh Alijani

    2012-03-07

    This work is divided into two parts: part 1 is focused on the prediction of half-metallicity in quaternary Heusler compounds and their potential for spintronic applications and part 2 on the structural properties of Mn{sub 2}-based Heusler alloys and tuning the magnetism of them from soft to hard-magnetic for spin-transfer torque applications. In part 1, three different series of quaternary Heusler compounds are investigated, XX'MnGa (X=Cu, Ni and X'=Fe,Co), CoFeMnZ (Z=Al,Ga,Si,Ge), and Co{sub 2-x}Rh{sub x}MnZ (Z=Ga,Sn,Sb). All of these quaternary compounds except CuCoMnGa are predicted to be half-metallic ferromagnets by ab-initio electronic structure calculations. In the XX'MnGa class of compounds, NiFeMnGa has a low Curie temperature for technological applications but NiCoMnGa with a high spin polarization, magnetic moment, and Curie temperature is an interesting new material for spintronics applications. All CoFeMnZ compounds exhibit a cubic Heusler structur and their magnetic moments are in fair agreement with the Slater-Pauling rule indicating the halfmetallicity and high spin polarization required for spintronics applications. Their high Curie temperatures make them suitable for utilization at room temperature and above. The structural investigation revealed that the crystal structure of all Co{sub 2-x}Rh{sub x}MnZ compounds aside from CoRhMnSn exhibit different types of anti-site disorder. The magnetic moments of the disordered compounds deviate from the Slater-Pauling rule indicating that 100% spin polarization are not realized in CoRhMnGa, CoRhMnSb, and Co{sub 0.5}Rh{sub 1.5}MnSb. Exchange of one Co in Co{sub 2}MnSn by Rh results in the stable, well-ordered compound CoRhMnSn. This exchange of one of the magnetic Co atoms by a non-magnetic Rh atom keeps the magnetic properties and half-metallicity intact. In part 2, two series of Mn{sub 2}-based Heusler alloys are investigated, Mn{sub 3-x}Co{sub x}Ga and Mn{sub 2-x}Rh{sub 1+x}Sn. It has been

  19. Surface induces different crystal structures in a room temperature switchable spin crossover compound.

    Science.gov (United States)

    Gentili, Denis; Liscio, Fabiola; Demitri, Nicola; Schäfer, Bernhard; Borgatti, Francesco; Torelli, Piero; Gobaut, Benoit; Panaccione, Giancarlo; Rossi, Giorgio; Degli Esposti, Alessandra; Gazzano, Massimo; Milita, Silvia; Bergenti, Ilaria; Ruani, Giampiero; Šalitroš, Ivan; Ruben, Mario; Cavallini, Massimiliano

    2016-01-07

    We investigated the influence of surfaces in the formation of different crystal structures of a spin crossover compound, namely [Fe(L)2] (LH: (2-(pyrazol-1-yl)-6-(1H-tetrazol-5-yl)pyridine), which is a neutral compound thermally switchable around room temperature. We observed that the surface induces the formation of two different crystal structures, which exhibit opposite spin transitions, i.e. on heating them up to the transition temperature, one polymorph switches from high spin to low spin and the second polymorph switches irreversibly from low spin to high spin. We attributed this inversion to the presence of water molecules H-bonded to the complex tetrazolyl moieties in the crystals. Thin deposits were investigated by means of polarized optical microscopy, atomic force microscopy, X-ray diffraction, X-ray absorption spectroscopy and micro Raman spectroscopy; moreover the analysis of the Raman spectra and the interpretation of spin inversion were supported by DFT calculations.

  20. QUANTITATIVE ELECTRONIC STRUCTURE - ACTIVITY RELATIONSHIP OF ANTIMALARIAL COMPOUND OF ARTEMISININ DERIVATIVES USING PRINCIPAL COMPONENT REGRESSION APPROACH

    Directory of Open Access Journals (Sweden)

    Paul Robert Martin Werfette

    2010-06-01

    Full Text Available Analysis of quantitative structure - activity relationship (QSAR for a series of antimalarial compound artemisinin derivatives has been done using principal component regression. The descriptors for QSAR study were representation of electronic structure i.e. atomic net charges of the artemisinin skeleton calculated by AM1 semi-empirical method. The antimalarial activity of the compound was expressed in log 1/IC50 which is an experimental data. The main purpose of the principal component analysis approach is to transform a large data set of atomic net charges to simplify into a data set which known as latent variables. The best QSAR equation to analyze of log 1/IC50 can be obtained from the regression method as a linear function of several latent variables i.e. x1, x2, x3, x4 and x5. The best QSAR model is expressed in the following equation,  (;;   Keywords: QSAR, antimalarial, artemisinin, principal component regression

  1. A numerical study of the complex flow structure in a compound meandering channel

    Science.gov (United States)

    Moncho-Esteve, Ignacio J.; García-Villalba, Manuel; Muto, Yasu; Shiono, Koji; Palau-Salvador, Guillermo

    2018-06-01

    In this study, we report large eddy simulations of turbulent flow in a periodic compound meandering channel for three different depth conditions: one in-bank and two overbank conditions. The flow configuration corresponds to the experiments of Shiono and Muto (1998). The predicted mean streamwise velocities, mean secondary motions, velocity fluctuations, turbulent kinetic energy as well as mean flood flow angle to meandering channel are in good agreement with the experimental measurements. We have analyzed the flow structure as a function of the inundation level, with particular emphasis on the development of the secondary motions due to the interaction between the main channel and the floodplain flow. Bed shear stresses have been also estimated in the simulations. Floodplain flow has a significant impact on the flow structure leading to significantly different bed shear stress patterns within the main meandering channel. The implications of these results for natural compound meandering channels are also discussed.

  2. Electronic structure and physical properties of Heusler compounds for thermoelectric and spintronic applications

    International Nuclear Information System (INIS)

    Ouardi, Siham

    2012-01-01

    This thesis focuses on synthesis as well as investigations of the electronic structure and properties of Heusler compounds for spintronic and thermoelectric applications. The first part reports on the electronic and crystal structure as well as the mechanical, magnetic, and transport properties of the polycrystalline Heusler compound Co 2 MnGe. The crystalline structure was examined in detail by extended X-ray absorption fine structure spectroscopy and anomalous X-ray diffraction. The low-temperature magnetic moment agrees well with the Slater-Pauling rule and indicates a half-metallic ferromagnetic state of the compound, as is predicted by ab-initio calculations. Transport measurements and hard X-ray photoelectron spectroscopy (HAXPES) were performed to explain the electronic structure of the compound. A major part of the thesis deals with a systematical investigation of Heusler compounds for thermoelectric applications. This thesis focuses on the search for new p-type Heusler compounds with high thermoelectric efficiency. The substitutional series NiTi 1-x M x Sn (where M=Sc, V and 0 0.26 Sc 0.04 Zr 0.35 Hf 0.35 Sn. HAXPES valence band measurement show massive in gap states for the parent compounds NiTiSn, CoTiSb and NiTi 0.3 Zr 0.35 Hf 0.35 Sn. This proves that the electronic states close to the Fermi energy play a key role for the behavior of the transport properties. Furthermore, the electronic structure of the gapless Heusler compounds PtYSb, PtLaBi and PtLuSb were investigated by bulk sensitive HAXPES. The linear behavior of the spectra close to εF proves the bulk origin of Dirac-cone type density of states. Furthermore, a systematic study on the optical and transport properties of PtYSb is presented. The compound exhibits promising thermoelectric properties with a high figure of merit (ZT=0.2) and a Hall mobility μh of 300 cm 2 /Vs at 350 K. The last part of this thesis describes the linear dichroism in angular-resolved photoemission from the valence band

  3. Molecular structure descriptors in the computer-aided design of biologically active compounds

    International Nuclear Information System (INIS)

    Raevsky, Oleg A

    1999-01-01

    The current state of description of molecular structure in computer-aided molecular design of biologically active compounds by means of descriptors is analysed. The information contents of descriptors increases in the following sequence: element-level descriptors-structural formulae descriptors-electronic structure descriptors-molecular shape descriptors-intermolecular interaction descriptors. Each subsequent class of descriptors normally covers information contained in the previous-level ones. It is emphasised that it is practically impossible to describe all the features of a molecular structure in terms of any single class of descriptors. It is recommended to optimise the number of descriptors used by means of appropriate statistical procedures and characteristics of structure-property models based on these descriptors. The bibliography includes 371 references.

  4. Double-flat-spiral magnetic structures: Theory and application to the RMn6X6 compounds

    International Nuclear Information System (INIS)

    Rosenfeld, E.V.; Mushnikov, N.V.

    2008-01-01

    We studied magnetic structure of a layered magnetic material, the lattice of which consists of magnetic layers separated by alternating non-magnetic layers (slabs) of two different types. For such structure, the exchange integrals between the nearest magnetic layers separated by different slabs may have different values, while the next-nearest neighbor exchange integral is the same for all magnetic layers. We developed a model based on three different interlayer exchange integrals. In the framework of this model we analyzed conditions of the appearance of a magnetic structure of the double-flat-spiral type and its distortion in external magnetic field. The results are most obtained in the analytical form. The model was applied to analyze the magnetic structure and magnetization process of the RMn 6 X 6 (R=Y, Sc, Lu; X=Sn, Ge) compounds with the layered crystal structure

  5. Computer simulation of aqueous Na-Cl electrolytes

    Energy Technology Data Exchange (ETDEWEB)

    Hummer, G. [Los Alamos National Lab., NM (United States); Soumpasis, D.M. [Max-Planck-Institut fuer Biophysikalische Chemie (Karl-Friedrich-Bonhoeffer-Institut), Goettingen (Germany); Neumann, M. [Vienna Univ. (Austria). Inst. fuer Experimentalphysik

    1993-11-01

    Equilibrium structure of aqueous Na-Cl electrolytes between 1 and 5 mol/l is studied by means of molecular dynamics computer simulation using interaction site descriptions of water and ionic components. Electrostatic interactions are treated both with the newly developed charged-clouds scheme and with Ewald summation. In the case of a 5 mol/l electrolyte, the results for pair correlations obtained by the two methods are in excellent agreement. However, the charged-clouds technique is much faster than Ewald summation and makes simulations at lower salt concentrations feasible. It is found that both ion-water and ion-ion correlation functions depend only weakly on the ionic concentration. Sodium and chloride ions exhibit only a negligible tendency to form contact pairs. In particular, no chloride ion pairs in contact are observed.

  6. Computer simulation of aqueous Na-Cl electrolytes

    International Nuclear Information System (INIS)

    Hummer, G.; Soumpasis, D.M.; Neumann, M.

    1993-01-01

    Equilibrium structure of aqueous Na-Cl electrolytes between 1 and 5 mol/l is studied by means of molecular dynamics computer simulation using interaction site descriptions of water and ionic components. Electrostatic interactions are treated both with the newly developed charged-clouds scheme and with Ewald summation. In the case of a 5 mol/l electrolyte, the results for pair correlations obtained by the two methods are in excellent agreement. However, the charged-clouds technique is much faster than Ewald summation and makes simulations at lower salt concentrations feasible. It is found that both ion-water and ion-ion correlation functions depend only weakly on the ionic concentration. Sodium and chloride ions exhibit only a negligible tendency to form contact pairs. In particular, no chloride ion pairs in contact are observed

  7. Compounds with magnetoplumbite or SLNA type structure as materials for nuclear waste immobilization

    International Nuclear Information System (INIS)

    Thery, J.; Vivien, D.; Lejus, A.M.; Collongues, R.

    1985-01-01

    Magnetoplumbite-like structure, and related phases (sodium-lanthanide aluminates: SLNA) are able to accommodate a wide range of elements with various charges and ionic radii. The available coordinences are 4, 5 or 6 for the small cations and 9 or 12 for the large ones. This kind of compounds, which in addition present good chemical inertia, could possibly be used for the immobilization of nuclear waste [fr

  8. The electronic structure of the metastable layer compound 1T-CrSe2

    NARCIS (Netherlands)

    Fang, C.M.; Groot, R.A. de; Wiegers, G.A.; Haas, C.; vanBruggen, C.F.; deGroot, R.A.

    1997-01-01

    The electronic structure of the metastable compound 1T-CrSe2 (a = 3.399 Å, c = 5.911 Å, space group P_3m1) was calculated with and without spin polarization using the LSW method. The energy is 0.29 eV/mol CrSe2 lower for the spin-polarized calculation. The total magnetic moment of +2.44 μB on Cr

  9. Structural and magnetic properties of MnCo1-xVxGe compounds

    International Nuclear Information System (INIS)

    Meng, G.H.; Tegus, O.; Zhang, W.G.; Song, L.; Huang, J.H.

    2010-01-01

    The structural and magnetic properties of MnCo 1-x V x Ge (x = 0.00, 0.02, 0.04, 0.06, 0.08, 0.10, 0.20 and 0.30) compounds were investigated by means of X-ray diffraction, scanning electron microscopy and magnetization measurements. The MnCo 1-x V x Ge compounds crystallize in the orthorhombic TiNiSi-type crystal structure for x ≤ 0.02 and in the hexagonal Ni 2 In-type structure for x > 0.02. The magnetization measurements show that the MnCo 1-x V x Ge compounds exhibit a complex magnetic behavior. The Curie temperature can be tuned from 360 K to 148 K by increasing x. The maximal magnetic-entropy change is 3.9 J/kg K for x = 0.06 at a field change from 0 to 1.5 T at about 265 K.

  10. Effect of NaCl and KCl on irradiated diploid yeast cells

    International Nuclear Information System (INIS)

    Amirtaev, K.G.; Lobachevskij, P.N.; Lyu Gvan Son

    1984-01-01

    Irradiated dipload yeast Saccharomyces cerevisiae kept in NaCl and KCl solutions died more readily than nonirradiated cells: the death rate was a functaon of radiation Jose and temperature of exposure. It was suggested that the radiation-induced injury to mass cell structures was responsible for the death rate. It was shown that the postirradiataon recovery of cells from radiation damages proceeded in KCl solution two-three times slower than mn water, and it was inhibited completely in NaCl solution

  11. Ab initio interionic potentials for NaCl by multiple lattice inversion

    International Nuclear Information System (INIS)

    Zhang Shuo; Chen Nanxian

    2002-01-01

    Based on the Chen-Moebius lattice inversion and a series of pseudopotential total-energy curves, a different method is presented to derive the ab initio interionic pair potentials for B1-type ionic crystals. Comparing with the experimental data, the static properties of B1- and B2-type NaCl are well reproduced by the interionic potentials. Moreover, the phase stability of B1-NaCl has been described by the energy minimizations from the global deformed and disturbed states. The molecular-dynamics simulations for the molten NaCl indicate that the calculated mean-square displacements, radial distribution function, and diffusion coefficients gain good agreements with the experimental results. It can be concluded that the inversion pair potentials are valid over a wide range of interionic separations for describing the structural properties of B1-type ionic crystals

  12. Differentiation of the molecular structure of nitro compounds as the basis for simulation of their thermal destruction processes

    Energy Technology Data Exchange (ETDEWEB)

    Korolev, V L; Pivina, Tatyana S; Sheremetev, Aleksei B [N.D.Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences, Moscow (Russian Federation); Porollo, A A [University of Cincinnati, Cincinnati (United States); Petukhova, T V; Ivshin, Viktor P [Mari State University, Yoshkar-Ola (Russian Federation)

    2009-10-31

    Data on the experimental and theoretical studies of thermal decomposition of C- and N-nitro compounds of aliphatic, alicyclic, aromatic and heteroaromatic compounds, which formed the grounds for the development of ab initio approach to the prediction of the mechanisms of thermolysis of energetic compounds, are described systematically. The relationships between the structures and thermolysis mechanisms of compounds based on differentiation of the structural fragments depending on the functional surrounding of nitro groups are identified. Using the RRN (Recombination Reaction Network) strategy and original CASB (Computer Assisted Structure Building) software, full reaction mechanisms for the thermal destruction of nitro compounds at different thermal decomposition levels (including extensive ones) are simulated. The full set of possible mechanisms of thermal decomposition of 38 chemically different nitro compounds is presented

  13. Crystal structure of a Ce2Fe2Mg15 compound

    International Nuclear Information System (INIS)

    Opainich, I.M.; Pavlyuk, V.V.; Bodak, O.I.

    1996-01-01

    A structure of a new Ce2Fe2Mg15 ternary compound (P63/mmc sp.gr., a=1.0324(5) nm, c=1.02080(4) nm) was determined by powder methods on a DRON-4.07 automatic diffractometer. The structure of a Ce2Fe2Mg15 crystal is a new variant of the ordered Th2Ni17 type superstructure, in which cerium atoms occupy the thorium positions; magnesium atoms occupy the nickel position 6g, 12k, and 12j; and iron atoms occupy the 4f position

  14. Electronic structure and electric fields gradients of crystalline Sn(II) and Sn(IV) compounds

    International Nuclear Information System (INIS)

    Terra, J.; Guenzburger, D.

    1991-01-01

    The electronic structures of clusters representing crystalline compounds of Sn(II) and Sn(IV) were investigated, employing the first-principles Discrete Variational method and Local Density theory. Densities of states and related parameters were obtained and compared with experimental measurements and with results from band structure calculations. Effects of cluster size and of cluster truncated bonds are discussed. Electric field gradients at the Sn nucleus were calculated; results are analysed in terms of charge distribution and chemical bonding in the crystals. (author)

  15. Diffusion of calcium in pure and doped NaCl; Diffusion du calcium dans NaCl pur et dope

    Energy Technology Data Exchange (ETDEWEB)

    Slifkin, L; Brebec, G [Commissariat a l' Energie Atomique, Saclay (France). Centre d' Etudes Nucleaires

    1969-07-01

    We have determined, by diffusion experiments of Ca in pure and doped NaCl, the activation energy for the calcium jumps and the binding energy between calcium ion and vacancy. (authors) [French] Nous avons determine, par des mesures de diffusion du Ca dans NaCl pur et NaCl dope avec CaCl{sub 2}, l'energie d'activation relative aux sauts du calcium et l'energie de liaison lacune-calcium. (auteurs)

  16. Characterization of Ti6Al4V for integral transition structures in FRP-aluminum compounds

    Energy Technology Data Exchange (ETDEWEB)

    Schimanski, Kai; Schumacher, Jens; Von Hehl, Axel; Zoch, Hans-Werner [Stiftung Institut fuer Werkstofftechnik, Bremen (Germany); Wottschel, Vitalij; Vollertsen, Frank [Bremer Institut fuer Angewandte Strahltechnik, Bremen (Germany)

    2012-08-15

    Components in hybrid design become more and more important in terms of their lightweight potential. In this context, the demand for weight saving in aerospace industry leads to increase numbers of applications of fiber reinforced composites for primary structural components. In consequence, the use of FRP-metal compounds is necessary. In the context of the investigations of the researcher group named ''Black-Silver'' (''Schwarz Silber'', FOR 1224) founded by the DFG (German Research Foundation) material optimized interface structures for advanced carbon fiber reinforced plastic (CFRP)-aluminum compounds are currently being studied. Within their work the researcher group focussed on three concepts realizing the transition structures: the usage of wires (titanium), foils (titanium), and fibers (glass fiber) as transition elements between CFRP and aluminum. For the connection of the aluminum sheet and the transition element die-casting and laser beam welding are basically used. The paper concentrates on the characterization of suitable materials for transition structures. Due to their high strength and low density (in comparison to steel) and the resulting potential in view on light-weight design Ti-alloys were investigated. Because of the increased availability of Ti-wires compared to Ti-foils in suitable thickness the former were used for the basic investigations on Ti-alloys which are suitable for integral transition structures. (Copyright copyright 2012 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  17. The release of stored energy in heavily irradiated NaCl explosive reactions

    NARCIS (Netherlands)

    Vainshtein, D.; Bemt, M. van den; Seinen, J.; Datema, H.C.; Hartog, H.W. den

    1995-01-01

    During irradiation of NaCl with ionizing radiation at moderate temperatures (50-150 degrees C) irregular structures of very fine Na and Cl nano-precipitates are formed. The increase of the temperature to a value between 50 and 250 degrees C might induce explosive reactions between radiolytic Na and

  18. Heteroepitaxial strain in alkali halide thin films: KCl on NaCl

    DEFF Research Database (Denmark)

    Baker, J.; Lindgård, Per-Anker

    1999-01-01

    We have pet-formed Monte Carlo simulations of the properties of a NaCl (001) surface covered by full or partial layers of KCl, for coverages up to 5 monolayers (ML). A wide variety of structures of the film is found. For integer ML coverages we find the continuous, so-called floating mode rumple ...

  19. Using the Cambridge structure database of organic and organometalic compounds in structure biology

    Czech Academy of Sciences Publication Activity Database

    Hašek, Jindřich

    2010-01-01

    Roč. 17, 1a (2010), b24-b26 ISSN 1211-5894. [Discussions in Structural Molecular Biology /8./. Nové Hrady, 18.03.2010-20.03.2010] R&D Projects: GA AV ČR IAA500500701; GA ČR GA305/07/1073 Institutional research plan: CEZ:AV0Z40500505 Keywords : organic chemistry * Cambridge Structure Data base * molecular structure Subject RIV: CD - Macromolecular Chemistry http://xray.cz/ms/bul2010-1a/friday2.pdf

  20. A Customizable Multimodality Imaging Compound That Relates External Landmarks to Internal Structures.

    Science.gov (United States)

    Semework, Mulugeta

    2015-12-01

    Numerous research and clinical interventions, such as targeting drug deliveries or surgeries and finding blood clots, abscesses, or lesions, require accurate localization of various body parts. Individual differences in anatomy make it hard to use typical stereotactic procedures that rely on external landmarks and standardized atlases. For instance, it is not unusual to incorrectly place a craniotomy in brain surgery. This project was thus performed to find a new and easy method to correctly establish the relationship between external landmarks and medical scans of internal organs, such as specific regions of the brain. This paper introduces an MRI, CT, and radiographically visible compound that can be applied to any surface and therefore provide an external reference point to an internal (eye-invisible) structure. Tested on nonhuman primates and isolated brain scans, this compound showed up with the same color in different scan types, making practical work possible. Conventional, and mostly of specific utility, products such as contrast agents were differentially colored or completely failed to show up and were not flexible. This compound can be customized to have different viscosities, colors, odors, and other characteristics. It can also be mixed with hardening materials such as acrylic for industrial or engineering uses, for example. Laparoscopy wands, electroencephalogram leads, and other equipment could also be embedded with or surrounded by the compound for ease in 3-dimensional visualizations. A pending U.S. patent endorses this invention. © 2015 by the Society of Nuclear Medicine and Molecular Imaging, Inc.

  1. Synthesis, crystal structure and biological activity of a novel 1,2,3-thidiazole compound

    International Nuclear Information System (INIS)

    Ke, W.

    2013-01-01

    A new 1,2,3-thiadiazole compound was synthesized and characterized by 1H NMR, MS and HRMS. The crystal structure of the title compound (C/sub 12/H/sub 11/ClN/sub 2/O/sub 4/S/sub 2/, Mr = 346.80) has been determined by single-crystal X-ray diffraction. The crystal is of triclinic, space group P-1 with a = 8.4425(17) A, b = 8.9801(18) A, c = 9.859(2) A, alpha = 84.36(3) degree, beta = 86.71(3)degree, lambda = 83.25(3) degree, V = 737.9(3)A3, Z 2, F(000) = 356, Dc = 1.561 g/cm/sup 3/, mu = 0.557 mm-1, the final R1 0.0380 and wR2 = 0.0982 for 2160 observed reflections with I > 2sigma(I). A total of 12585 reflections were collected, of which 2601 were independent (Rint 0.0364). The herbicidal activity of title compound was determined, the results showed the title compound displayed excellent herbicidal activity against Brassica campestris. (author)

  2. Readily-accessible oxidation of d0 organozirconium compounds: The electronic structure of (η5-C5H5)3ZrX compounds

    International Nuclear Information System (INIS)

    Strittmatter, R.J.; Bursten, B.E.; Rhodes, L.F.; Morris, D.E.; Rogers, R.D.

    1990-01-01

    In an effort to obtain a comparison between organotransition metal and organoactinide complexes, a series of Cp 3 ZrX compounds have been synthesized. A single crystal X-ray crystallographic study of Cp 3 ZrCl reveals that all three Cp ligands are bound in an η 5 fashion. Electrochemical investigations of this series show a first oxidation of these d 0 compounds approximately one volt less positive than the d 0 Cp 2 ZrX 2 compounds and approximately one-half volt less positive than the d 0 f 0 Cp 3 ThCl compound. These results will be presented along with a discussion of the electronic structure of this series, as determined by Xα-SW and Fenske-Hall calculations

  3. Structural Characterization and Evaluation of the Antioxidant Activity of Phenolic Compounds from Astragalus taipaishanensis and Their Structure-Activity Relationship

    Science.gov (United States)

    Pu, Wenjun; Wang, Dongmei; Zhou, Dan

    2015-09-01

    Eight phenolic compounds were isolated using bio-guided isolation and purified from the roots of Astragalus taipaishanensis Y. C. Ho et S. B. Ho (A. taipaishanensis) for the first time. Their structures were elucidated by ESI-MS, HR-ESI-MS, 1D-NMR and 2D-NMR as 7,2‧-dihydroxy-3‧,4‧-dimethoxy isoflavan (1), formononetin (2), isoliquiritigenin (3), quercetin (4), kaempferol (5), ononin (6), p-hydroxybenzoic acid (7) and vanillic acid (8). Six flavonoids (compounds 1-6) exhibited stronger antioxidant activities (determined by DPPH, ABTS, FRAP and lipid peroxidation inhibition assays) than those of BHA and TBHQ and also demonstrated noticeable protective effects (particularly quercetin and kaempferol) on Escherichia coli under oxidative stress. Additionally, the chemical constituents compared with those of Astragalus membranaceus and the structure-activity relationship of the isolated compounds were both analyzed. The results clearly demonstrated that A. taipaishanensis has the potential to be selected as an alternative medicinal and food plant that can be utilized in health food products, functional tea and pharmaceutical products.

  4. APPLICATION OF A C-13 NMR TOPOLOGICAL MODEL TO THE STRUCTURE ELUCIDATION OF ORGANIC COMPOUNDS

    Institute of Scientific and Technical Information of China (English)

    袁身刚; 彭琛; 郑崇直

    1992-01-01

    This paper presents an approach which can elucidate automatically the structures of simple organic compounds from their C-13 NMR spectral data by using a computer. Based on a substructure/C-13 NMR chemical shift topological correlation model, the approach deduces the candidate substructures and the constraints for the substructure assembling from the molecular formula and C-13 NMR spectral data. Then, candidate structures are generated under these constraints by assembling the candidate substructures in a partial superposition manner. Candidate substructures or structures are evaluated once they are generated in order to eliminate those conflicting with the original data as early as possible. The evaluation of a (sub)structure is mainly carried out by simulating its C-13 NMR (sub) spectrum, which is again based on the model, and comparing the simulated spectrum with the original data.

  5. Strukturna analiza složenih planetarnih prenosnika snage / Structural analysis of compound planetary gear trains

    Directory of Open Access Journals (Sweden)

    Slavko Muždeka

    2005-03-01

    Full Text Available Određivanje osnovnih kinematičkih i dinamičkih karakteristika složenih planetarnih prenosnika je složen proces za koji je razvijeno više analitičkih, grafičkih i grafoanalitičkih metoda. U radu je prikazan način određivanja prenosnog odnosa, opterećenja elemenata i tokova snage za planetarni red sa spoljašnjim i unutrašnjim ozubljenjem preko polužne analogije i primene strukturnog (Wolfovog simbola. Polužna analogija definisana je i za planetarni red sa spoljašnjim ozubljenjem, za koji je, takođe, definisan strukturni simbol. Definisani strukturni simboli iskorišćeni su za definisanje strukture prenosnika tipa Ravigneaux. Primena strukturne šeme za analizu karakteristika složenih planetarnih prenosnika ilustrovana je kroz analizu određenih funkcionalnih stanja planetarnih menjačkih prenosnika. Posebno je definisana mogućnost analize blokiranih stanja planetarnih menjačkih prenosnika. / Determination of basic cinematic and dynamic characteristics of compound planetary gear trains is complex process. Therefore there are many analytical, graphical and graphic-analytical methods. This paper presents method of determination gear ratios, loads and power flows for planetary gear set with the sun and ring gear by lever analogy with the application of Wolfs structural symbol. The lever analogy and structural symbols are also defined for the planetary gear set with two sun gears. Defined structural symbols are employed for definition of Ravigneaux gear structure. Application of structural schemes for an analysis of compound planetary gear trains is illustrated through analysis of certain planetary gearboxes functional state. The possibility of analysis of blocked compound planetary gear train is defined too.

  6. Energy stored in irradiated NaCl

    International Nuclear Information System (INIS)

    Lidiard, A.B.

    1979-01-01

    Recently reported measurements of the energy stored in heavily irradiated NaCl are reviewed in the light of recent understanding of radiation-damage processes in this material. It is shown that, in the ranges of temperatures and dose rates of these experiments, the F-centres produced by the irradiation are retained principally in the form of colloids: the stored energy is thus a direct measure of the number of F-centres retained in this form. Comparison of these results with the prediction of the recently proposed theory of colloid growth shows that the predictions of the dependence of colloid growth rates upon temperature and dose rate are qualitatively correct. The dependence of stored energy dose, however, appears to require the inclusion of a thermally activated back-reaction and possible modifications to the theory are briefly discussed. However, further experiments in this range of temperatures and dose rates are necessary for more quantitative tests of the theory. This reconsideration of the data does not alter the broad conclusion as to the relative insignificance of stored energy in a natural salt formation used as a radioactive waste repository, although more extensive measurements permitting a more exact test of theory would allow better predictions to be made for such applications. (author)

  7. Study of the relationship between chemical structure and antimicrobial activity in a series of hydrazine-based coordination compounds.

    Science.gov (United States)

    Dobrova, B N; Dimoglo, A S; Chumakov, Y M

    2000-08-01

    The dependence of antimicrobial activity on the structure of compounds is studied in a series of compounds based on hydrazine coordinated with ions of Cu(II), Ni(II) and Pd(II). The study has been carried out by means of the original electron-topological method developed earlier. A molecular fragment has been found that is only characteristic of biologically active compounds. Its spatial and electron parameters have been used for the quantitative assessment of the activity in view. The results obtained can be used for the antimicrobial activity prediction in a series of compounds with similar structures.

  8. Unraveling the structure and chemical mechanisms of highly oxygenated intermediates in oxidation of organic compounds

    KAUST Repository

    Wang, Zhandong

    2017-11-28

    Decades of research on the autooxidation of organic compounds have provided fundamental and practical insights into these processes; however, the structure of many key autooxidation intermediates and the reactions leading to their formation still remain unclear. This work provides additional experimental evidence that highly oxygenated intermediates with one or more hydroperoxy groups are prevalent in the autooxidation of various oxygenated (e.g., alcohol, aldehyde, keto compounds, ether, and ester) and nonoxygenated (e.g., normal alkane, branched alkane, and cycloalkane) organic compounds. These findings improve our understanding of autooxidation reaction mechanisms that are routinely used to predict fuel ignition and oxidative stability of liquid hydrocarbons, while also providing insights relevant to the formation mechanisms of tropospheric aerosol building blocks. The direct observation of highly oxygenated intermediates for the autooxidation of alkanes at 500–600 K builds upon prior observations made in atmospheric conditions for the autooxidation of terpenes and other unsaturated hydrocarbons; it shows that highly oxygenated intermediates are stable at conditions above room temperature. These results further reveal that highly oxygenated intermediates are not only accessible by chemical activation but also by thermal activation. Theoretical calculations on H-atom migration reactions are presented to rationalize the relationship between the organic compound’s molecular structure (n-alkane, branched alkane, and cycloalkane) and its propensity to produce highly oxygenated intermediates via extensive autooxidation of hydroperoxyalkylperoxy radicals. Finally, detailed chemical kinetic simulations demonstrate the influence of these additional reaction pathways on the ignition of practical fuels.

  9. Structure Analysis of Effective Chemical Compounds against Dengue Viruses Isolated from Isatis tinctoria.

    Science.gov (United States)

    Gao, Bo; Zhang, Jianming; Xie, Lianhui

    2018-01-01

    The history of Chinese herb research can be traced back to thousands of years ago, and the abundant knowledge accumulated for these herbs makes them good candidates for developing new natural drugs. Isatis tinctoria is probably the most well-studied Chinese herb, which has been identified to be effective against dengue fever. However, the underlying biological mechanisms are still unclear. In this study, we adopt combined methods of bioactive trace technology and phytochemical extraction and separation, to guide the isolation and purification of the effective chemical constituents on the water-soluble components of aerial parts of Isatis tinctoria . In addition, we apply polarimetry and 1D or 2D nuclear magnetic resonance (NMR) spectroscopy to identify their structures, which lay a foundation for further study on the biological mechanisms underlying medicinal effects of Isatis tinctoria using in vitro and in vivo experiments. Specifically, we identify and infer the structures of 27 types of chemical compounds named GB-1, GB-2, …, GB-27, respectively, among which GB-7 is a novel compound. Further study of these compounds is critical to reveal the secrets behind the medicinal effects of Isatis tinctoria .

  10. Structure Analysis of Effective Chemical Compounds against Dengue Viruses Isolated from Isatis tinctoria

    Directory of Open Access Journals (Sweden)

    Bo Gao

    2018-01-01

    Full Text Available The history of Chinese herb research can be traced back to thousands of years ago, and the abundant knowledge accumulated for these herbs makes them good candidates for developing new natural drugs. Isatis tinctoria is probably the most well-studied Chinese herb, which has been identified to be effective against dengue fever. However, the underlying biological mechanisms are still unclear. In this study, we adopt combined methods of bioactive trace technology and phytochemical extraction and separation, to guide the isolation and purification of the effective chemical constituents on the water-soluble components of aerial parts of Isatis tinctoria. In addition, we apply polarimetry and 1D or 2D nuclear magnetic resonance (NMR spectroscopy to identify their structures, which lay a foundation for further study on the biological mechanisms underlying medicinal effects of Isatis tinctoria using in vitro and in vivo experiments. Specifically, we identify and infer the structures of 27 types of chemical compounds named GB-1, GB-2, …, GB-27, respectively, among which GB-7 is a novel compound. Further study of these compounds is critical to reveal the secrets behind the medicinal effects of Isatis tinctoria.

  11. Unraveling the structure and chemical mechanisms of highly oxygenated intermediates in oxidation of organic compounds

    KAUST Repository

    Wang, Zhandong; Popolan-Vaida, Denisia M.; Chen, Bingjie; Moshammer, Kai; Mohamed, Samah; Wang, Heng; Sioud, Salim; Raji, Misjudeen; Kohse-Hö inghaus, Katharina; Hansen, Nils; Dagaut, Philippe; Leone, Stephen R.; Sarathy, Mani

    2017-01-01

    Decades of research on the autooxidation of organic compounds have provided fundamental and practical insights into these processes; however, the structure of many key autooxidation intermediates and the reactions leading to their formation still remain unclear. This work provides additional experimental evidence that highly oxygenated intermediates with one or more hydroperoxy groups are prevalent in the autooxidation of various oxygenated (e.g., alcohol, aldehyde, keto compounds, ether, and ester) and nonoxygenated (e.g., normal alkane, branched alkane, and cycloalkane) organic compounds. These findings improve our understanding of autooxidation reaction mechanisms that are routinely used to predict fuel ignition and oxidative stability of liquid hydrocarbons, while also providing insights relevant to the formation mechanisms of tropospheric aerosol building blocks. The direct observation of highly oxygenated intermediates for the autooxidation of alkanes at 500–600 K builds upon prior observations made in atmospheric conditions for the autooxidation of terpenes and other unsaturated hydrocarbons; it shows that highly oxygenated intermediates are stable at conditions above room temperature. These results further reveal that highly oxygenated intermediates are not only accessible by chemical activation but also by thermal activation. Theoretical calculations on H-atom migration reactions are presented to rationalize the relationship between the organic compound’s molecular structure (n-alkane, branched alkane, and cycloalkane) and its propensity to produce highly oxygenated intermediates via extensive autooxidation of hydroperoxyalkylperoxy radicals. Finally, detailed chemical kinetic simulations demonstrate the influence of these additional reaction pathways on the ignition of practical fuels.

  12. Synthesis, structure and photochromic properties of a novel 1,6-hexanediamine trimolybdate supramolecular compound

    International Nuclear Information System (INIS)

    Sun Dehui; Zhang Hongjie; Zhang Jilin; Zheng Guoli; Yu Jiangbo; Gao Shuyan

    2007-01-01

    A novel supramolecular compound 1,6-hexanediamine trimolybdate ((C 6 H 18 N 2 )[Mo 3 O 10 ], denoted as HDAMo) has been synthesized by a hydrothermal method and its structure has been characterized by elemental analyses, Fourier transform infrared (FT-IR) spectra, single-crystal X-ray diffraction (XRD) technique. This single crystal compound consists of protonated 1,6-hexanediamine (HDA) cations and polyoxometalate [Mo 3 O 10 ] 2- anions. Its crystal structure belongs to monoclinic system (space group P2 1 /n) with a=7.7508(14), b=11.467(2), c=16.167(3) A, β=92.689(3) o , V=1435.3(5) A 3 , Z=4 and D calc =2.619 g cm -3 . The final statistics based on F 2 are GOF=0.980, R 1 =0.0261 and wR 2 =0.0506 for I>2σ(I). XRD analysis revealed that in the crystal structure of HDAMo, novel infinite [Mo 3 O 10 ] 2- chains parallel to a axis are made up of distorted MoO 6 octahedra connected by corners and edges. The protonated HDA cations occupy channels formed by [Mo 3 O 10 ] 2- chains and exhibit strong hydrogen bond interactions to terminal and bridging oxo groups of the chains. The [Mo 3 O 10 ] 2- chains linked through protonated HAD cations formed a one-dimensional network. The HDAMo compound shows novel photochromic properties, i.e., its color changes from white to reddish brown gradually under UV irradiation. XRD, FT-IR, ESR spectra and XPS are used to investigate the photochromic behavior of the compound. - Graphical abstract: Crystal structure of 1,6-hexanediamine trimolybdate (C 6 H 18 N 2 )[Mo 3 O 10 ] along c-axis. It consists of protonated 1,6-hexanediamine (HDA) and novel infinite chains [Mo 3 O 10 ] 2- . Infinite chains [Mo 3 O 10 ] 2- are made up of distorted MoO 6 octahedron connected by edges and corners and are linked through protonated HDA cations into a one-dimensional network. What is more, the compound displays photochromic properties and may be applied to the field of photosensitive materials

  13. Secretory NaCl and volume flow in renal tubules.

    Science.gov (United States)

    Beyenbach, K W

    1986-05-01

    This review attempts to give a retrospective survey of the available evidence concerning the secretion of NaCl and fluid in renal tubules of the vertebrate kidney. In the absence of glomerular filtration, epithelial secretory mechanisms, which to this date have not been elucidated, are responsible for the renal excretion of NaCl and water in aglomerular fish. However, proximal tubules isolated from glomerular fish kidneys of the flounder, killifish, and the shark also have the capacity to secrete NaCl and fluid. In shark proximal tubules, fluid secretion appears to be driven via secondary active transport of Cl. In another marine vertebrate, the sea snake, secretion of Na (presumably NaCl) and fluid is observed in freshwater-adapted and water-loaded animals. Proximal tubules of mammals can be made to secrete NaCl in vitro together with secretion of aryl acids. An epithelial cell line derived from dog kidney exhibits secondary active secretion of Cl when stimulated with catecholamines. Tubular secretion of NaCl and fluid may serve a variety of renal functions, all of which are considered here. The occurrence of NaCl and fluid secretion in glomerular proximal tubules of teleosts, elasmobranchs, and reptiles and in mammalian renal tissue cultures suggests that the genetic potential for NaCl secretion is present in every vertebrate kidney.

  14. Stability and electronic structure of Zr-based ternary metallic glasses and relevant compounds

    International Nuclear Information System (INIS)

    Hasegawa, M.; Soda, K.; Sato, H.; Suzuki, T.; Taketomi, T.; Takeuchi, T.; Kato, H.; Mizutani, U.

    2007-01-01

    The electronic structure of the Zr-based metallic glasses has been investigated by theoretical and experimental approaches. One approach is band calculations of the Zr 2 Ni (Zr 66.7 Ni 33.3 ) compound to investigate the electronic structure of the Zr 66.7 Ni 33.3 metallic glass (ΔT x = 0 K) of which the local atomic structure is similar to that of the Zr 2 Ni compound. The other is photoemission spectroscopy of the Zr 50 Cu 35 Al 15 bulk metallic glass (BMG) (ΔT x = 69 K). Here ΔT x = T x - T g where T x and T g are crystallization and glass transition temperature, respectively. Both results and previous ones on the Zr 55 Cu 30 Ni 5 Al 10 BMG indicate that there is a pseudogap at the Fermi level in the electronic structure of these Zr-based metallic glasses, independent of the value of the ΔT x . This implies that the pseudogap at the Fermi level is one of the factors that stabilize the glass phase of Zr-based metallic glasses

  15. Diffusion bonding of transition structures for integral aluminium-fibre reinforced polymer (FRP) compounds

    Energy Technology Data Exchange (ETDEWEB)

    Hehl, A. von [IWT - Stiftung Institut fuer Werkstofftechnik, Hauptabteilung Werkstofftechnik, Bremen (Germany); Syassen, F. [Airbus Operations GmbH, Metal Technology, Bremen (Germany); Schimanski, K.

    2012-04-15

    Components in hybrid design become more and more important in terms of their lightweight potential. In this context the demand for weight saving in aerospace leads to increasing numbers of applications of fibre composites for primary structural components. In consequence the use of FRP-metal compounds is necessary. Within the investigations of the researcher group ''Schwarz Silber'' (FOR 1224) founded by the DFG (German Research Foundation) material optimised interface structures for advanced CFRP-aluminium compounds are currently being studied. Within their work the researcher group focussed on three concepts realizing the transition structures: the usage of wires (titanium), foils (titanium) and fibres (glass fibre) as transition elements between CFRP and aluminium. For the connection of the aluminium sheet and the transition element die-casting and laser beam welding are basically used. As a possible alternative to the both liquid phase processes a feasibility study haven been done focussing the solid state processes diffusion bonding. The experimental results show the high potential of this process in view of the transferable loads for integral transition structures. (Copyright copyright 2012 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  16. Quantitative Structure Activity Relationship of Cinnamaldehyde Compounds against Wood-Decaying Fungi

    Directory of Open Access Journals (Sweden)

    Dongmei Yang

    2016-11-01

    Full Text Available Cinnamaldehyde, of the genius Cinnamomum, is a major constituent of the bark of the cinnamon tree and possesses broad-spectrum antimicrobial activity. In this study, we used best multiple linear regression (BMLR to develop quantitative structure activity relationship (QSAR models for cinnamaldehyde derivatives against wood-decaying fungi Trametes versicolor and Gloeophyllun trabeum. Based on the two optimal QSAR models, we then designed and synthesized two novel cinnamaldehyde compounds. The QSAR models exhibited good correlation coefficients: R2Tv = 0.910 for Trametes versicolor and R2Gt = 0.926 for Gloeophyllun trabeum. Small errors between the experimental and calculated values of two designed compounds indicated that these two QSAR models have strong predictability and stability.

  17. Electric field gradient and electronic structure of linear-bonded halide compounds

    International Nuclear Information System (INIS)

    Ellis, D.E.; Guenzburger, D.J.R.; Jansen, H.B.

    1983-01-01

    The importance of covalent metal-ligand interactions in determining hyperfine fields and energy-level structure of MX 2 linear-bonded halide compounds has been studied, using the self-consistent local density molecular orbital approach. Results for FeCl 2 , FeBr 2 and EuCl 2 obtained using the Discrete Variational Method with numerical basis sets are presented. The high spin configuration for the iron compounds, first predicted by Berkowitz, et al., is verified; a successful comparison with gas phase photoelectron spectra is made. Variation of the predicted electric field gradient with bond length R is found to be rapid; the need for an EXAFS measurement of R for the matrix isolated species and experimental determination of the spin of the EFG is seen to be crucial for more accurate determinations of the sub(57) Fe quadrupole moment. (Author) [pt

  18. Human Intestinal Fluid Layer Separation: The Effect On Colloidal Structures & Solubility Of Lipophilic Compounds.

    Science.gov (United States)

    Danny, Riethorst; Amitava, Mitra; Filippos, Kesisoglou; Wei, Xu; Jan, Tack; Joachim, Brouwers; Patrick, Augustijns

    2018-05-23

    In addition to individual intestinal fluid components, colloidal structures are responsible for enhancing the solubility of lipophilic compounds. The present study investigated the link between as well as the variability in the ultrastructure of fed state human intestinal fluids (FeHIF) and their solubilizing capacity for lipophilic compounds. For this purpose, FeHIF samples from 10 healthy volunteers with known composition and ultrastructure were used to determine the solubility of four lipophilic compounds. In light of the focus on solubility and ultrastructure, the study carefully considered the methodology of solubility determination in relation to colloid composition and solubilizing capacity of FeHIF. To determine the solubilizing capacity of human and simulated intestinal fluids, the samples were saturated with the compound of interest, shaken for 24 h, and centrifuged. When using FeHIF, solubilities were determined in the micellar layer of FeHIF, i.e. after removing the upper (lipid) layer (standard procedure), as well as in 'full' FeHIF (without removal of the upper layer). Compound concentrations were determined using HPLC-UV/fluorescence. To link the solubilizing capacity with the ultrastructure, all human and simulated fluids were imaged using transmission electron microscopy (TEM) before and after centrifugation and top layer (lipid) removal. Comparing the ultrastructure and solubilizing capacity of individual FeHIF samples demonstrated a high intersubject variability in postprandial intestinal conditions. Imaging of FeHIF after removal of the upper layer clearly showed that only micellar structures remain in the lower layer. This observation suggests that larger colloids such as vesicles and lipid droplets are contained in the upper, lipid layer. The solubilizing capacity of most FeHIF samples substantially increased with inclusion of this lipid layer. The relative increase in solubilizing capacity upon inclusion of the lipid layer was most pronounced

  19. Chemical structure of bismuth compounds determines their gastric ulcer healing efficacy and anti-Helicobacter pylori activity.

    Science.gov (United States)

    Sandha, G S; LeBlanc, R; Van Zanten, S J; Sitland, T D; Agocs, L; Burford, N; Best, L; Mahoney, D; Hoffman, P; Leddin, D J

    1998-12-01

    The recognition of the role of Helicobacter pylori in the pathogenesis of peptic ulcer disease has led to renewed interest in bismuth pharmacology since bismuth compounds have both anti-Helicobacter pylori and ulcer healing properties. The precise chemical structure of current bismuth compounds is not known. This has hindered the development of new and potentially more efficacious formulations. We have created two new compounds, 2-chloro-1,3-dithia-2-bismolane (CDTB) and 1,2-[bis(1,3-dithia-2-bismolane)thio]ethane (BTBT), with known structure. In a rat model of gastric ulceration, BTBT was comparable to, and CDTB was significantly less effective than colloidal bismuth subcitrate in healing cryoprobe-induced ulcers. However, both BTBT and CDTB inhibited H. pylori growth in vitro at concentrations <1/10 that of colloidal bismuth subcitrate. The effects on ulcer healing are not mediated by suppression of acid secretion, pepsin inhibition, or prostaglandin production. Since all treated animals received the same amount of elemental bismuth, it appears that the efficacy of bismuth compounds varies with compound structure and is not simply dependent on the delivery of bismuth ion. Because the structure of the novel compounds is known, our understanding of the relationship of bismuth compound structure and to biologic activity will increase. In the future it may be possible to design other novel bismuth compounds with more potent anti-H. pylori and ulcer healing effects.

  20. Band structure of Heusler compounds studied by photoemission and tunneling spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Arbelo Jorge, Elena

    2011-07-01

    Heusler compounds are key materials for spintronic applications. They have attracted a lot of interest due to their half-metallic properties predicted by band structure calculations. The aim of this work is to evaluate experimentally the validity of the predictions of half metallicity by band structure calculations for two specific Heusler compounds, Co{sub 2}FeAl{sub 0.3}Si{sub 0.7} and Co{sub 2}MnGa. Two different spectroscopy methods for the analysis of the electronic properties were used: Angular Resolved Ultraviolet Photoemission Spectroscopy (ARUPS) and Tunneling Spectroscopy. Heusler compounds are prepared as thin films by RF-sputtering in an ultra high vacuum system. For the characterization of the samples, bulk and surface crystallographic and magnetic properties of Co{sub 2}FeAl{sub 0.3}Si{sub 0.7} and Co{sub 2}MnGa are studied. X-ray and electron diffraction reveal a bulk and surface crossover between two different types of sublattice order (from B2 to L2{sub 1}) with increasing annealing temperature. X-ray magnetic circular dichroism results show that the magnetic properties in the surface and bulk are identical, although the magnetic moments obtained are 5 % below from the theoretically predicted. By ARUPS evidence for the validity of the predicted total bulk density of states (DOS) was demonstrated for both Heusler compounds. Additional ARUPS intensity contributions close to the Fermi energy indicates the presence of a specific surface DOS. Moreover, it is demonstrated that the crystallographic order, controlled by annealing, plays an important role on broadening effects of DOS features. Improving order resulted in better defined ARUPS features. Tunneling magnetoresistance measurements of Co{sub 2}FeAl{sub 0.3}Si{sub 0.7} and Co{sub 2}MnGa based MTJ's result in a Co{sub 2}FeAl{sub 0.3}Si{sub 0.7} spin polarization of 44 %, which is the highest experimentally obtained value for this compound, although it is lower than the 100 % predicted. For Co

  1. Theoretical Studies of the Electronic Structure of the Compounds of the Actinide Elements

    International Nuclear Information System (INIS)

    Kaltsoyannis, Nikolas; Hay, P.J.; Li, Jun; Blaudeau, Jean-Philippe; Bursten, Bruce E.

    2006-01-01

    In this chapter, we will present an overview of the theoretical and computational developments that have increased our understanding of the electronic structure of actinide-containing molecules and ions. The application of modern electronic structure methodologies to actinide systems remains one of the great challenges in quantum chemistry; indeed, as will be discussed below, there is no other portion of the periodic table that leads to the confluence of complexity with respect to the calculation of ground- and excited-state energies, bonding descriptions, and molecular properties. But there is also no place in the periodic table in which effective computational modeling of electronic structure can be more useful. The difficulties in creating, isolating, and handling many of the actinide elements provide an opportunity for computational chemistry to be an unusually important partner in developing the chemistry of these elements. The importance of actinide electronic structure begins with the earliest studies of uranium chemistry and predates the discovery of quantum mechanics. The fluorescence of uranyl compounds was observed as early as 1833, a presage of the development of actinometry as a tool for measuring photochemical quantum yields. Interest in nuclear fuels has stimulated tremendous interest in understanding the properties, including electronic properties, of small actinide-containing molecules and ions, especially the oxides and halides of uranium and plutonium. The synthesis of uranocene in 1968 led to the flurry of activity in the organometallic chemistry of the actinides that continues today. Actinide organometallics (or organoactinides) are nearly always molecular systems and are often volatile, which makes them amenable to an arsenal of experimental probes of molecular and electronic structure (Marks and Fischer, 1979). Theoretical and computational studies of the electronic structure of actinide systems have developed in concert with the experimental

  2. Crystallographic and magnetic structure of the novel compound ErGe 1.83

    Science.gov (United States)

    Oleksyn, O.; Schobinger-Papamantellos, P.; Ritter, C.; de Groot, C. H.; Buschow, K. H. J.

    1997-02-01

    The crystal structure and the magnetic ordering of the novel orthorhombic compound ErGe 2-x has been studied by neutron powder diffraction and magnetic measurements. The crystal structure belongs to the DyGe 1.85-type (space group Cmc2 1)·ErGe 2-x ( x = 0.17 (2)) orders antiferromagnetically below TN = 6 K and displays a metamagnetic behaviour. The magnetic cell has the same size as the chemical unit cell ( q = 0 ). The magnetic space group is Cmc2 1 (Sh 36173). At T = 1.5 K the magnetic moments of the two erbium sites have the same ordered magnetic moment values of 7.63 (6) μB/Er and are antiferromagnetically coupled leading to an uniaxial structure along the a direction.

  3. Crystal Structure of a Plant Multidrug and Toxic Compound Extrusion Family Protein.

    Science.gov (United States)

    Tanaka, Yoshiki; Iwaki, Shigehiro; Tsukazaki, Tomoya

    2017-09-05

    The multidrug and toxic compound extrusion (MATE) family of proteins consists of transporters responsible for multidrug resistance in prokaryotes. In plants, a number of MATE proteins were identified by recent genomic and functional studies, which imply that the proteins have substrate-specific transport functions instead of multidrug extrusion. The three-dimensional structure of eukaryotic MATE proteins, including those of plants, has not been reported, preventing a better understanding of the molecular mechanism of these proteins. Here, we describe the crystal structure of a MATE protein from the plant Camelina sativa at 2.9 Å resolution. Two sets of six transmembrane α helices, assembled pseudo-symmetrically, possess a negatively charged internal pocket with an outward-facing shape. The crystal structure provides insight into the diversity of plant MATE proteins and their substrate recognition and transport through the membrane. Copyright © 2017 Elsevier Ltd. All rights reserved.

  4. Structure and magnetic properties of Y2Fe17-xMnx compounds (x=0-6)

    International Nuclear Information System (INIS)

    Wang Yingang; Zhejiang Univ., Hangzhou; Yang Fuming; Chen Changpin; Tang Ning; Pan Hongge; Zhejiang Univ., Hangzhou; Wang Qidong

    1996-01-01

    The effect of Mn on structure and magnetic properties of Y 2 Fe 17-x Mn x compounds has been studied. Substitution of Mn for Fe does not change the structure of Y 2 Fe 17 , and all the Y 2 Fe 17-x Mn x compounds crystallize in Th 2 Ni 17 structure. The lattice constants first increase, then slightly decrease, and finally increase again. The Curie temperature of Y 2 Fe 17-x Mn x compounds first increases, shows a maximum at x=0.3, and then decreases again. The saturation magnetization of Y 2 Fe 17-x Mn x compounds decreases dramatically with increasing Mn content. The moments of Mn atoms in these compounds are also discussed. (orig.)

  5. Pore structure modification of cement concretes by impregnation with sulfur-containing compounds

    Directory of Open Access Journals (Sweden)

    YANAKHMETOV Marat Rafisovich

    2015-02-01

    Full Text Available The authors study how the impregnation with sulfur-containing compounds changes the concrete pore structure and how it influences on the water absorption and watertightness. The results of this research indicate that impregnation of cement concrete with water-based solution of polysulphide modifies pore structure of cement concrete in such a way that it decreases total and effective porosity, reduces water absorption and increases watertightness. The proposed impregnation based on mineral helps to protect for a long time the most vulnerable parts of buildings – basements, foundations, as well as places on the facades of buildings exposed to rain, snow and groundwater. Application of the new product in the construction industry can increase the durability of materials, preventing the destruction processes caused by weathering, remove excess moisture in damp basements. The surfaces treated by protective compounds acquire antisoiling properties for a long time, and due to reduced thermal conductivity the cost of heating buildings is decreased. The effectiveness of the actions and the relatively low cost of proposed hydrophobizator makes it possible to spread widely the proposed protection method for building structures.

  6. Heterocyclic Naphthalimides as New Skeleton Structure of Compounds with Increasingly Expanding Relational Medicinal Applications.

    Science.gov (United States)

    Gong, Huo-Hui; Addla, Dinesh; Lv, Jing-Song; Zhou, Cheng-He

    2016-01-01

    Naphthalimide compounds are an important type of nitrogen-containing aromatic heterocycles with cyclic double imides and the naphthalene framework. This π-deficient large conjugated planar structure enables naphthalimide derivatives to readily interact with various biological cations, anions, small molecules and macromolecules such as DNAs, enzymes and recetors in living organism via noncovalent bonds, therefore exhibiting extensive potentiality in relatively medicinal applications. Currently, some naphthalimides as anticancer agents have entered into clinical trials and other naphthalimide-based medicinal developments as potential drugs for treatment of various diseases are actively and unprecedentedly expanding. Naphthalimide-derived artificial ion receptors, fluorescent probes and cell imaging agents are being overwhelmingly investigated and have a diversity of potential applications in real-time detecting ions and biomolecules, understanding biological processes and determining pharmacological and pharmacokinetic properties. All the above mentions have strongly implied that naphthalimide-based derivatives as new skeleton structure of compounds possess increasingly expanding relational medicinal applications, and the related research is becoming a quite attractive active topic and newly rising highlight. Combining with our research and referring other works from literature, this work systematically reviews the current research and development of heterocyclic naphthalimides as anticancer, antibacterial, antifungal, antiviral, anti-inflammatory, antidepressant agents as well as artificial cation and anion receptors, diagnostic agents and pathologic probes, and cell imaging agents for biologically important species. Some rational design strategies, structure-activity relationships and action mechanisms are discussed. The perspectives of the future development of naphthalimide-based medicinal chemistry are also presented.

  7. Structural analysis of protein-ligand interactions: the binding of endogenous compounds and of synthetic drugs.

    Science.gov (United States)

    Gallina, Anna M; Bork, Peer; Bordo, Domenico

    2014-02-01

    The large number of macromolecular structures deposited with the Protein Data Bank (PDB) describing complexes between proteins and either physiological compounds or synthetic drugs made it possible a systematic analysis of the interactions occurring between proteins and their ligands. In this work, the binding pockets of about 4000 PDB protein-ligand complexes were investigated and amino acid and interaction types were analyzed. The residues observed with lowest frequency in protein sequences, Trp, His, Met, Tyr, and Phe, turned out to be the most abundant in binding pockets. Significant differences between drug-like and physiological compounds were found. On average, physiological compounds establish with respect to drugs about twice as many hydrogen bonds with protein atoms, whereas drugs rely more on hydrophobic interactions to establish target selectivity. The large number of PDB structures describing homologous proteins in complex with the same ligand made it possible to analyze the conservation of binding pocket residues among homologous protein structures bound to the same ligand, showing that Gly, Glu, Arg, Asp, His, and Thr are more conserved than other amino acids. Also in the cases in which the same ligand is bound to unrelated proteins, the binding pockets showed significant conservation in the residue types. In this case, the probability of co-occurrence of the same amino acid type in the binding pockets could be up to thirteen times higher than that expected on a random basis. The trends identified in this study may provide an useful guideline in the process of drug design and lead optimization. Copyright © 2014 John Wiley & Sons, Ltd.

  8. Growth and structural properties of indium sesquitelluride (In2Te3) thin films

    International Nuclear Information System (INIS)

    Desai, R.R.; Lakshminarayana, D.; Patel, P.B.; Patel, P.K.; Panchal, C.J.

    2005-01-01

    Indium sesquitelluride (In 2 Te 3 ) compound was synthesized by mixing and melting the pure individual elements in stoichiometric proportions. The synthesized compound was utilized for the deposition of In 2 Te 3 thin films on glass and freshly cleaved NaCl substrates using flash evaporation technique. The structure of In 2 Te 3 thin films has been studied on the glass substrates by X-ray diffraction technique and on the cleavage faces of NaCl by electron diffraction technique. It was observed that the deposition from an ordered α-phase compound results in polycrystalline films on glass substrate at 473 K which are predominant α-phase and random β-phase compounds resulting in single crystal films on NaCl substrate at 523 K. Effect of source and substrate temperature on the composition of In 2 Te 3 was also studied

  9. Structural changes in amorphous organic compounds and their role during chemical transformations

    International Nuclear Information System (INIS)

    Gusakovskaya, I.G.

    1994-01-01

    Using butanediol vinylacetate and dimetacrylate as an example, it can be shown that structural changes of amorphous-liquid substance play an important part at chemical transformations of amorphous compounds and chemical reaction rate provides an function of local order. When the amorphous polymer is viewed as an system of multiple transformations, each gives birth to the definite local order, the calculation of recombination reaction of active centers accumulated during irradiation of polymer at 77 K is carried out. Concentration of recombinated centers rises steeply near each transformation T k

  10. Influence of ligand structure on anticancer and antioxidant properties of rhenium cluster compounds

    Directory of Open Access Journals (Sweden)

    I. V. Leus

    2009-11-01

    Full Text Available Under the model growth of T8 Guerin’s carcinoma in rats we studied the anticancer activity of the system rhenium-platinum, which includes cis-dicarboxylates of rhenium (III with different alkyl ligands, erythrocytes number and its morphological structure, erythrocytic stability, blood haemoglobin concentration, catalase activity and concentration of TBA-active products in the rats blood plasma. The renium-platinum system had considerable antioxidat effect and prevented the growth of tumour, that was maximal for a compound with the pivalate ligand.

  11. Isolation and Structural Elucidation of an Unknown compound from Murraya alternans (Kurz)Swingle

    International Nuclear Information System (INIS)

    Mya Aye; Hla Myoe Min; Sein Htun

    2002-02-01

    A new taxon of a species, Murraya alternans (Kurz) Swingle (Myanmar name, Naganaing) the series of Murraya belonging to the family Rutaceae had been recognized by Peter G. Waterman in 1986. However, this species has not been undertaken in botanical, medical, and chemical aspects. In this paper, scientific study on this taxon was chemically carried out for the first time. One of the unknown compounds was isolated from this species by column and high performance liquid chromatographic methods. It's partial structure could also be elucidated by spectral analysis such as IR, MS, H NMR(400MHz), C NMR (100MHz) spectrometry respectively. (author)

  12. Compound grating structures in photonic crystals for resonant excitation of azobenzene

    DEFF Research Database (Denmark)

    Jahns, Sabrina; Kallweit, Christine; Adam, Jost

    Photo-switchable molecules such as azobenzene are of high interest for “smart” surfaces. Such “smart” surfaces respond to external light excitation by changing their macroscopic properties. The absorbance of light on a single normal path through a layer of azobenzene immobilized on a surface......-difference time-domain (FDTD) calculations for determination of resonance positions and electric field strengths in compound grating structures. By superimposing two single-period gratings a photonic crystal can be designed supporting multiple guided mode resonances suitable to switch azobenzenes between...

  13. Phase study in Sr-Th-P-O system: Structural and thermal investigations of quaternary compounds

    International Nuclear Information System (INIS)

    Keskar, Meera; Phatak, Rohan; Sali, S.K.; Krishnan, K.; Dahale, N.D.; Kulkarni, N.K.; Kannan, S.

    2011-01-01

    The sub-solidus phase relations in Sr-Th-P-O quaternary system were determined at 1223 K in air. To confirm the formation and stability of reported phases, ternary and quaternary compounds in Sr-Th-O, Sr-P-O, Th-P-O and Sr-Th-P-O systems were synthesized by solid state reactions of SrCO 3 , ThO 2 and NH 4 H 2 PO 4 in desired molar proportions at 1223 K. A pseudo-ternary phase diagram of SrO-ThO 2 -P 2 O 5 system was drawn on the basis of the phase analysis of various phase mixtures and phase fields were established by powder X-ray diffraction. In the phase diagram, three quaternary compounds SrTh(PO 4 ) 2 , SrTh 4 (PO 4 ) 6 and Sr 7 Th(PO 4 ) 6 were identified. When heated in air at 1673 K, these compounds decompose to ThO 2 . Structures of SrTh(PO 4 ) 2 , SrTh 4 (PO 4 ) 6 and Sr 7 Th(PO 4 ) 6 were derived from X-ray powder data using the Rietveld refinement method. Thermal expansion behaviors of SrTh(PO 4 ) 2 , SrTh 4 (PO 4 ) 6 and Sr 7 Th(PO 4 ) 6 were investigated using high-temperature X-ray diffraction in the temperature range of 298-1273 K.

  14. Compound toxicity screening and structure-activity relationship modeling in Escherichia coli.

    Science.gov (United States)

    Planson, Anne-Gaëlle; Carbonell, Pablo; Paillard, Elodie; Pollet, Nicolas; Faulon, Jean-Loup

    2012-03-01

    Synthetic biology and metabolic engineering are used to develop new strategies for producing valuable compounds ranging from therapeutics to biofuels in engineered microorganisms. When developing methods for high-titer production cells, toxicity is an important element to consider. Indeed the production rate can be limited due to toxic intermediates or accumulation of byproducts of the heterologous biosynthetic pathway of interest. Conversely, highly toxic molecules are desired when designing antimicrobials. Compound toxicity in bacteria plays a major role in metabolic engineering as well as in the development of new antibacterial agents. Here, we screened a diversified chemical library of 166 compounds for toxicity in Escherichia coli. The dataset was built using a clustering algorithm maximizing the chemical diversity in the library. The resulting assay data was used to develop a toxicity predictor that we used to assess the toxicity of metabolites throughout the metabolome. This new tool for predicting toxicity can thus be used for fine-tuning heterologous expression and can be integrated in a computational-framework for metabolic pathway design. Many structure-activity relationship tools have been developed for toxicology studies in eukaryotes [Valerio (2009), Toxicol Appl Pharmacol, 241(3): 356-370], however, to the best of our knowledge we present here the first E. coli toxicity prediction web server based on QSAR models (EcoliTox server: http://www.issb.genopole.fr/∼faulon/EcoliTox.php). Copyright © 2011 Wiley Periodicals, Inc.

  15. Electronic structure, magnetism and disorder in the Heusler compound Co2TiSn

    International Nuclear Information System (INIS)

    Kandpal, Hem Chandra; Ksenofontov, Vadim; Wojcik, Marek; Seshadri, Ram; Felser, Claudia

    2007-01-01

    Polycrystalline samples of the Heusler compound Co 2 TiSn have been prepared and studied using bulk techniques (x-ray diffraction and magnetization) as well as local probes ( 119 Sn Moessbauer spectroscopy and 59 Co nuclear magnetic resonance spectroscopy) in order to determine how disorder affects the half-metallic behaviour and also to establish the joint use of Moessbauer and NMR spectroscopies as a quantitative probe of local atom ordering in these compounds. Additionally, density functional electronic structure calculations on ordered and partially disordered Co 2 TiSn compounds have been carried out at a number of different levels of theory in order to simultaneously understand how the particular choice of DFT scheme as well as disorder affects the computed magnetization. Our studies suggest that a sample which seems well ordered by x-ray diffraction and magnetization measurements can possess up to 10% of antisite (Co/Ti) disordering. Computations similarly suggest that even 12.5% antisite Co/Ti disorder does not destroy the half-metallic character of this material. However, the use of an appropriate level of non-local DFT is crucial

  16. First-principles screening of structural properties of intermetallic compounds on martensitic transformation

    Science.gov (United States)

    Lee, Joohwi; Ikeda, Yuji; Tanaka, Isao

    2017-11-01

    Martensitic transformation with good structural compatibility between parent and martensitic phases are required for shape memory alloys (SMAs) in terms of functional stability. In this study, first-principles-based materials screening is systematically performed to investigate the intermetallic compounds with the martensitic phases by focusing on energetic and dynamical stabilities as well as structural compatibility with the parent phase. The B2, D03, and L21 crystal structures are considered as the parent phases, and the 2H and 6M structures are considered as the martensitic phases. In total, 3384 binary and 3243 ternary alloys with stoichiometric composition ratios are investigated. It is found that 187 alloys survive after the screening. Some of the surviving alloys are constituted by the chemical elements already widely used in SMAs, but other various metallic elements are also found in the surviving alloys. The energetic stability of the surviving alloys is further analyzed by comparison with the data in Materials Project Database (MPD) to examine the alloys whose martensitic structures may cause further phase separation or transition to the other structures.

  17. ELECTRONIC-STRUCTURE OF THE MISFIT-LAYER COMPOUND (SNS)(1.17)NBS2 DEDUCED FROM BAND-STRUCTURE CALCULATIONS AND PHOTOELECTRON-SPECTRA

    NARCIS (Netherlands)

    FANG, CM; ETTEMA, ARHF; HAAS, C; WIEGERS, GA; VANLEUKEN, H; DEGROOT, RA

    1995-01-01

    In order to understand the electronic structure of the misfit-layer compound (SnS)(1.17)NbS2 we carried out an ab initio band-structure calculation of the closely related commensurate compound (SnS)(1.20)NbS2. The band structure is compared with calculations for NbS2 and for hypothetical SnS with

  18. Electronic structure of the misfit-layer compound (SnS)1.17NbS2 deduced from band-structure calculations and photoelectron spectra

    NARCIS (Netherlands)

    Fang, C.M.; Ettema, A.R.H.F.; Haas, C.; Wiegers, G.A.; Leuken, H. van; Groot, R.A. de

    1995-01-01

    In order to understand the electronic structure of the misfit-layer compound (SnS)1.17NbS2 we carried out an ab initio band-structure calculation of the closely related commensurate compound (SnS)1.20NbS2. The band structure is compared with calculations for NbS2 and for hypothetical SnS with

  19. Data on changes in red wine phenolic compounds and headspace aroma compounds after treatment of red wines with chitosans with different structures

    Directory of Open Access Journals (Sweden)

    Luís Filipe-Ribeiro

    2018-04-01

    Full Text Available Data in this article presents the changes on phenolic compounds and headspace aroma abundance of a red wine spiked with 4-ethylphenol and 4-ethylguaiacol and treated with a commercial crustacean chitin (CHTN, two commercial crustacean chitosans (CHTB, CHTD, one fungal chitosan (CHTF, one additional chitin (CHTNA and one additional chitosan (CHTC produced by alkaline deacetylation of CHTN and CHTB, respectively. Chitin and chitosans presented different structural features, namely deacetylation degree (DD, average molecular weight (MW, sugar and mineral composition (“Reducing the negative sensory impact of volatile phenols in red wine with different chitosan: effect of structure on efficiency” (Filipe-Ribeiro et al., 2018 [1]. Statistical data is also shown, which correlates the changes in headspace aroma abundance of red wines with the chitosans structural features at 10 g/h L application dose. Keywords: Red wine, 4-Ethylphenol, 4-Ethylguaiacol, Chitosan, Chitin, Chromatic characteristics, Phenolic compounds, Headspace aroma abundance

  20. Magnetic properties of Fe-rich rare-earth intermetallic compounds with a ThMn12 structure

    International Nuclear Information System (INIS)

    Ohashi, K.; Tawara, Y.; Osugi, R.; Shimao, M.

    1988-01-01

    Sm(Fe/sub 1-//sub x/M/sub x/) 12 ternary compounds based on the tetragonal ThMn 12 structure where M is Ti, Si, V, Cr, and Mo were investigated. M atoms have a preference for site occupation. Ti atoms occupy the 8i or 8j site and Cr atoms occupy the 8i site. Curie temperatures on Sm(M,Fe) 12 compounds are around 590 K except for the SmMo 2 Fe 10 compound (T/sub c/ = 483 K). The SmTiFe 11 and SmSi 2 Fe 10 compounds have a high saturation magnetization and magnetic anisotropy

  1. Electron scattering in graphene with adsorbed NaCl nanoparticles

    Energy Technology Data Exchange (ETDEWEB)

    Drabińska, Aneta, E-mail: Aneta.Drabinska@fuw.edu.pl; Kaźmierczak, Piotr; Bożek, Rafał; Karpierz, Ewelina; Wysmołek, Andrzej; Kamińska, Maria [Faculty of Physics, University of Warsaw, Pasteura 5, 02-093 Warsaw (Poland); Wołoś, Agnieszka [Faculty of Physics, University of Warsaw, Pasteura 5, 02-093 Warsaw (Poland); Institute of Physics, Polish Academy of Sciences, Al. Lotników 32/46, 02-668 Warsaw (Poland); Pasternak, Iwona; Strupiński, Włodek [Institute of Electronic Materials Technology, Wólczyńska 133, 01-919 Warsaw (Poland); Krajewska, Aleksandra [Institute of Electronic Materials Technology, Wólczyńska 133, 01-919 Warsaw (Poland); Institute of Optoelectronics, Military University of Technology, Kaliskiego 2, 00-908 Warsaw (Poland)

    2015-01-07

    In this work, the results of contactless magnetoconductance and Raman spectroscopy measurements performed for a graphene sample after its immersion in NaCl solution were presented. The properties of the immersed sample were compared with those of a non-immersed reference sample. Atomic force microscopy and electron spin resonance experiments confirmed the deposition of NaCl nanoparticles on the graphene surface. A weak localization signal observed using contactless magnetoconductance showed the reduction of the coherence length after NaCl treatment of graphene. Temperature dependence of the coherence length indicated a change from ballistic to diffusive regime in electron transport after NaCl treatment. The main inelastic scattering process was of the electron-electron type but the major reason for the reduction of the coherence length at low temperatures was additional, temperature independent, inelastic scattering. We associate it with spin flip scattering, caused by NaCl nanoparticles present on the graphene surface. Raman spectroscopy showed an increase in the D and D′ bands intensities for graphene after its immersion in NaCl solution. An analysis of the D, D′, and G bands intensities proved that this additional scattering is related to the decoration of vacancies and grain boundaries with NaCl nanoparticles, as well as generation of new on-site defects as a result of the decoration of the graphene surface with NaCl nanoparticles. The observed energy shifts of 2D and G bands indicated that NaCl deposition on the graphene surface did not change carrier concentration, but reduced compressive biaxial strain in the graphene layer.

  2. Electron scattering in graphene with adsorbed NaCl nanoparticles

    International Nuclear Information System (INIS)

    Drabińska, Aneta; Kaźmierczak, Piotr; Bożek, Rafał; Karpierz, Ewelina; Wysmołek, Andrzej; Kamińska, Maria; Wołoś, Agnieszka; Pasternak, Iwona; Strupiński, Włodek; Krajewska, Aleksandra

    2015-01-01

    In this work, the results of contactless magnetoconductance and Raman spectroscopy measurements performed for a graphene sample after its immersion in NaCl solution were presented. The properties of the immersed sample were compared with those of a non-immersed reference sample. Atomic force microscopy and electron spin resonance experiments confirmed the deposition of NaCl nanoparticles on the graphene surface. A weak localization signal observed using contactless magnetoconductance showed the reduction of the coherence length after NaCl treatment of graphene. Temperature dependence of the coherence length indicated a change from ballistic to diffusive regime in electron transport after NaCl treatment. The main inelastic scattering process was of the electron-electron type but the major reason for the reduction of the coherence length at low temperatures was additional, temperature independent, inelastic scattering. We associate it with spin flip scattering, caused by NaCl nanoparticles present on the graphene surface. Raman spectroscopy showed an increase in the D and D′ bands intensities for graphene after its immersion in NaCl solution. An analysis of the D, D′, and G bands intensities proved that this additional scattering is related to the decoration of vacancies and grain boundaries with NaCl nanoparticles, as well as generation of new on-site defects as a result of the decoration of the graphene surface with NaCl nanoparticles. The observed energy shifts of 2D and G bands indicated that NaCl deposition on the graphene surface did not change carrier concentration, but reduced compressive biaxial strain in the graphene layer

  3. Lead orthovanadate and some vanadium-lead compounds with the apatite structure

    Energy Technology Data Exchange (ETDEWEB)

    Baran, E J; Botto, I L; Aymonino, P J [La Plata Univ. Nacional (Argentina). Facultad de Ciencias Exactas

    1976-06-01

    The infrared and Raman spectra of Pb/sub 3/(VO/sub 4/)/sub 2/ are recorded and discussed with the aid of the 'site symmetry' rules. The i.r. spectra of the compounds Pb/sub 5/(VO/sub 4/)/sub 3/X (X=F, Cl, Br), Pb/sub 5/(VO/sub 4/)/sub 2/GeO/sub 4/, Pb/sub 5/(VO/sub 4/)/sub 2/SiO/sub 4/ (all with apatite structure) are also measured and briefly discussed. The X-ray, spectroscopic and analytical investigation of the lead vanadates precipitated from solutions, shows that in this cases mixed crystals of complicated nature, with the apatite structure, are obtained.

  4. A first principle study of band structure of III-nitride compounds

    Energy Technology Data Exchange (ETDEWEB)

    Ahmed, Rashid [Centre for High Energy Physics University of the Punjab, Lahore-54590 (Pakistan)]. E-mail: rasofi@hotmail.com; Akbarzadeh, H. [Department of Physics, Isfahan University of Technology, 841546 Isfahan (Iran, Islamic Republic of); Fazal-e-Aleem [Centre for High Energy Physics University of the Punjab, Lahore-54590 (Pakistan)

    2005-12-15

    The band structure of both phases, zinc-blende and wurtzite, of aluminum nitride, indium nitride and gallium nitride has been studied using computational methods. The study has been done using first principle full-potential linearized augmented plane wave (FP-LAPW) method, within the framework of density functional theory (DFT). For the exchange correlation potential, generalized gradient approximation (GGA) and an alternative form of GGA proposed by Engel and Vosko (GGA-EV) have been used. Results obtained for band structure of these compounds have been compared with experimental results as well as other first principle computations. Our results show a significant improvement over other theoretical work and are closer to the experimental data.

  5. On the structure and normal modes of hydrogenated Ti-fullerene compounds

    Energy Technology Data Exchange (ETDEWEB)

    Tlahuice-Flores, Alfredo, E-mail: tlahuicef@yahoo.com [Universidad Nacional Autonoma de Mexico, Instituto de Fisica (Mexico); Mejia-Rosales, Sergio, E-mail: sergio.mejiars@uanl.edu.mx [Universidad Autonoma de Nuevo Leon, CICFIM-Facultad de Ciencias Fisico Matematicas, and Centro de Innovacion, Investigacion y Desarrollo en Ingenieria y Tecnologia (Mexico); Galvan, Donald H., E-mail: donald@cnyn.unam.mx [Centro de Nanociencias y Nanotecnologia-Universidad Nacional Autonoma de Mexico (Mexico)

    2012-08-15

    When titanium covers a C{sub 60} core, the metal atoms may suppress the fullerene's capacity of storing hydrogen, depending on the number of Ti atoms covering the C{sub 60} framework, the Ti-C binding energy, and diffusion barriers. In this article, we study the structural and vibrational properties of the C{sub 60}TiH{sub n} (n = 2, 4, 6, and 8) and C{sub 60}Ti{sub 6}H{sub 48} compounds. The IR spectra of C{sub 60}TiH{sub n} compounds have a maximum attributable to the Ti-H stretching mode, which shifts to lower values in the structures with n = 4, 8, while their Raman spectra show two peaks corresponding to the stretching modes of H{sub 2} molecules at apical and azimuthal positions. On the other hand, the IR spectrum of C{sub 60}Ti{sub 6}H{sub 48} shows an intense peak due to the Ti-H in-phase stretching mode, while its Raman spectrum has a maximum attributed to the pentagonal pinch of the C{sub 60} core. Finally, we have found that the presence of one apical H{sub 2} molecule enhances the pentagonal pinch mode, becoming the maximum in the Raman spectrum.Graphical Abstract.

  6. Structural and sensory characterization of key pungent and tingling compounds from black pepper (Piper nigrum L.).

    Science.gov (United States)

    Dawid, Corinna; Henze, Andrea; Frank, Oliver; Glabasnia, Anneke; Rupp, Mathias; Büning, Kirsten; Orlikowski, Diana; Bader, Matthias; Hofmann, Thomas

    2012-03-21

    To gain a more comprehensive knowledge on whether, besides the well-known piperine, other compounds are responsible for the pungent and tingling oral impression imparted by black pepper, an ethanol extract prepared from black pepper (Piper nigrum L.) was screened for its key sensory-active nonvolatiles by application of taste dilution analysis (TDA). Purification of the compounds perceived with the highest sensory impact, followed by LC-MS and 1D/2D NMR experiments as well as synthesis, led to the structure determination of 25 key pungent and tingling phytochemicals, among which the eight amides 1-(octadeca-2E,4E,13Z-trienyl)piperidine, 1-(octadeca-2E,4E,13Z-trienyl)pyrrolidine, (2E,4E,13Z)-N-isobutyl-octadeca-2,4,13-trienamide, 1-(octadeca-2E,4E,12Z-trienoyl)-pyrrolidine, 1-(eicosa-2E,4E,15Z-trienyl)piperidine, 1-(eicosa-2E,4E,15Z-trienyl)pyrrolidine, (2E,4E,15Z)-N-isobutyl-eicosa-2,4,15-trienamide, and 1-(eicosa-2E,4E,14Z-trienoyl)-pyrrolidine were not yet reported in literature. Sensory studies by means of a modified half-tongue test revealed recognition thresholds ranging from 3.0 to 1150.2 nmol/cm² for pungency and from 520.6 to 2162.1 nmol/cm² for the tingling orosensation depending on their chemical structure.

  7. Complexing in the systems of thorium tetrabromide-alkali metal bromide and structure of formed compounds

    International Nuclear Information System (INIS)

    Gershanovich, A.Ya.; Suglobova, I.G.

    1981-01-01

    Phase diagrams of the ThBr 4 -MBr binary systems (M=Na, K, Rb, Cs) are obtained using the methods of thermographic and X-ray phase analyses. Congruently melting compounds of the M 2 ThBr 6 form (M=K, Rb, Cs) with melting temperatures of 635, 650 and 680 deg C, respectively, and the NaThBr 5 decomposing in the solid phase reaction at 356 deg C, realized in the systems. The presence of eutectic points is established, their composition and melting temperatures are determined. Roentgenograms of all compounds prepared by the polycrystal method are obtained. K 2 ThBr 6 and Rb 2 ThBr 6 crystallize in the hexagonal crystal system (Rb 2 MnF 6 structure type) with 2 formula units in the lattice cell. The parameters of the K 2 ThBr 6 cell are a=0.752 nm, c=1.180 nm. The cell parameters of the Rb 2 ThBr 6 cell are a=0.758 nm, c=1.224 nm. The Cs 2 ThBr 6 has a pseudocubic tetragonal structure with 4 formula units in a cell. Parameters of the Cs 2 ThBr 6 cell are a=1.137 nm; c=1.069 nm [ru

  8. Current data regarding the structure-toxicity relationship of boron-containing compounds.

    Science.gov (United States)

    Farfán-García, E D; Castillo-Mendieta, N T; Ciprés-Flores, F J; Padilla-Martínez, I I; Trujillo-Ferrara, J G; Soriano-Ursúa, M A

    2016-09-06

    Boron is ubiquitous in nature, being an essential element of diverse cells. As a result, humans have had contact with boron containing compounds (BCCs) for a long time. During the 20th century, BCCs were developed as antiseptics, antibiotics, cosmetics and insecticides. Boric acid was freely used in the nosocomial environment as an antiseptic and sedative salt, leading to the death of patients and an important discovery about its critical toxicology for humans. Since then the many toxicological studies done in relation to BCCs have helped to establish the proper limits of their use. During the last 15 years, there has been a boom of research on the design and use of new, potent and efficient boron containing drugs, finding that the addition of boron to some known drugs increases their affinity and selectivity. This mini-review summarizes two aspects of BCCs: toxicological data found with experimental models, and the scarce but increasing data about the structure-activity relationship for toxicity and therapeutic use. As is the case with boron-free compounds, the biological activity of BCCs is related to their chemical structure. We discuss the use of new technology to discover potent and efficient BCCs for medicinal therapy by avoiding toxic effects. Copyright © 2016 Elsevier Ireland Ltd. All rights reserved.

  9. Reaction kinetics and transformation of carbadox and structurally related compounds with aqueous chlorine.

    Science.gov (United States)

    Shah, Amisha D; Kim, Jae-Hong; Huang, Ching-Hua

    2006-12-01

    The potential release of carbadox (CDX), a commonly used antibacterial agent in swine husbandry, into water systems is of a concern due to its carcinogenic and genotoxic effects. Until this study, the reactivity of carbadox (possessing quinoxaline N,N'-dioxide and hydrazone moieties) toward aqueous chlorine has yetto be investigated in depth. Chemical reactivity, reaction kinetics, and transformation pathways of carbadox and structurally related compounds with free chlorine under typical water treatment conditions were determined. This study found that only CDX and desoxycarbadox (DCDX), a main metabolite of CDX with no ring N-oxide groups, react rapidly with free chlorine while other structurally related compounds including olaquindox, quindoxin, quinoxaline N-oxide, quinoxaline, and quinoline N-oxide do not. The reaction kinetics of CDX and DCDX with chlorine are highly pH dependent (e.g., the apparent second-order rate constant, kapp, for CDX ranges from 51.8 to 3.15 x 10(4) M(-1)s(-1) at pH 4-11). The high reactivity of CDX and DCDX to chlorine involves deprotonation of their hydrazone N-H moieties where initial chlorine attack results in a reactive intermediate that is further attacked by nucleophiles in the matrix to yield non-chlorinated, hydroxylated, and larger molecular weight byproducts. All of the CDX's byproducts retain their biologically active N-oxide groups, suggesting that they may remain as active antibacterial agents.

  10. Structural, hyperfine and Raman properties of RE2FeSbO7 compounds

    International Nuclear Information System (INIS)

    Berndt, G.; Silva, K.L.; Ivashita, F.F.; Paesano, A.; Blanco, M.C.; Miner, E.V.P.; Carbonio, R.E.; Dantas, S.M.; Ayala, A.P.; Isnard, O.

    2015-01-01

    Highlights: • We prepared monophasic RE 2 FeSbO 7 pyrochlores. • RE 2 FeSbO 7 compounds were characterized regarding crystallographic, vibrational and hyperfine properties. • We find out that a site disorder takes place for the RE’s of larger ionic radii. • Lattice parameters, Raman bands and quadrupole splittings were shown to depend correlatedly on the RE ionic radius. - Abstract: Pyrochlores of the RE 2 FeSbO 7 type were synthesized by ball-milling followed by annealing in free atmosphere at high temperatures. The samples prepared were characterized by X-ray diffraction, Raman spectroscopy and 57 Fe Mössbauer spectroscopy, at room temperature. The results showed that RE 2 FeSbO 7 compounds have a cubic structure, i.e., Fd-3m (#227) space group, and that a site disorder takes place for the RE’s of larger ionic radii. Lattice parameters, Raman bands and quadrupole splittings were shown to depend correlatedly on the RE ionic radius. This behavior is discussed in terms of the pyrochlore crystallographic structure

  11. Electronic structure, Fermi surface and optical properties of metallic compound Be8(B48)B2

    International Nuclear Information System (INIS)

    Reshak, A.H.; Azam, Sikander; Alahmed, Z.A.; Chyský, Jan

    2014-01-01

    The band structure, density of states, electronic charge density, Fermi surface and optical properties for B 8 (Be 48 )B 2 compound has been investigated in the support of density functional theory (DFT). The atomic positions of B 8 (Be 48 )B 2 compound were optimized by minimization of the forces acting on the atoms using the full potential linear augmented plane wave (FPLAPW) method. We have employed the local density approximation (LDA), generalized gradient approximation (GGA) and Engal-Vosko GGA (EVGGA) to indulgence the exchange correlation potential by solving Kohn–Sham equations. The result shows that the compound is metallic with sturdy hybridization near the Fermi energy level (E F ). The density of states at Fermi energy, N(E F ), is determined by the overlaping between B-p, B-s and Be-s states. This overlaping is strong enough indicating metallic origin with different values of N(E F ). These values are 16.4, 16.27 and 14.89 states/eV, and the corresponding bare linear low-temperature electronic specific heat coefficient (γ) is found to be 2.84, 2.82 and 2.58 mJ/mol K 2 for EVGGA, GGA and LDA respectively. There exists a strong hybridization between B-s and B-p states, also between B-s and Be-p states around the Fermi level. The Fermi surface is composed of three sheets. These sheets consist of set of holes and electrons. The bonding features of the compounds are analyzed using the electronic charge density in the (101 and −101) crystallographic planes and also the analyzing of charge density shows covalent bonding between B and B. The linear optical properties are also deliberated and discussed in particulars. - Highlights: • The compound is metallic. • The density of states at the Fermi energy is calculated. • The bare linear low-temperature electronic specific heat coefficient is obtained. • Fermi surface is composed of three sheets. • The bonding features are analyzed using the electronic charge density

  12. Syntheses and crystal structure determination by X-ray powder diffraction of new compounds of Benzovesamicol

    International Nuclear Information System (INIS)

    Rukiah, M.; Assaad, Th.

    2012-06-01

    The compound 2,2,2-Trifluoro-N-(1a,2,7,7 a-tetra-hydronaphtho[2,3-b]oxiren-3-yl)- acetamide, C 1 2H 1 0F 3 NO 2 , an important precursor in the preparation of benzovesamicol analogues for the diagnosis of Alzheimers disease, was prepared by the epoxidation of 5,8-dihydronaphthalene-1-amine using 3-chloroperoxybenzoic acid. The structure was determined by X-ray powder diffraction, multinuclear NMR spectroscopy and FT-IR spectroscopy. A pair of molecules form intermolecular N- H...O hydrogen bonds, involving the amino and oxirene groups, to produce a dimer.The two racemic compounds (2RS,3RS)-5-amino-3-(4-phenylpiperazin-1-yl)-1,2,3,4 tetrahydronaphthalene-2-ol, C 2 0H 2 5N 3 O, (I) and (2RS,3RS)-5-amino-3-[4-(3- methoxyphenyl)piperazin-1-yl]-1,2,3,4-tetrahydronaphthalene-2-ol, C 2 1H 2 7N 3 O 2 , (II) important benzovesamicol analogues for the diagnosis of Alzheimer's disease, have been synthesized and characterized by FT-IR, and 1 H and 13 C NMR spectroscopic analyses. The crystal structures were analyses using powder diffraction as no suitable single crystal were obtained. The two compounds are racemic mixtures of enantiomers which crystallize in the monoclinic system in a centrosymmetric space group (P21/c). Crystallography, in particular powder X-ray diffraction, was pivotal in revealing that the enantio-resolution did not succeed. In two compounds, the piperazine ring has a chair conformation, while the cyclohexene ring assumes a half-chair conformation. In (I) the crystal packing is mediated by weak contacts, principally by complementary intermolecular N--H...O hydrogen bonds that connect successive molecules into a chain. Further stabilization is provided by weak C--H...N contacts and by a weak intermolecular C--H...π interaction. While in (II), the crystal packing is dominated by intermolecular O--H...N hydrogen bonding which links molecules along the c direction. (authors)

  13. Polishing large NaCl windows on a continuous polisher

    International Nuclear Information System (INIS)

    Williamson, R.

    1979-01-01

    The Helios and Antares CO 2 fusion laser systems incorporate numerous large sodium chloride windows. These must be refinished periodically, making necessary a consistent and predictable polishing capability. A continuous polisher (or annular lap) which might at Kirtland's Developmental Optical Facility. Large NaCl windows had not been polished on this type of machine. The machine has proven itself capable of producing lambda/16 figures at 633 nm (HeNe) with extremely smooth surfaces on glass. Since then, we have been working exclusively on NaCl optics. Due to different polishing parameters between NaCl and glass, and the slight solubility of the pitch in the slurry, this phase presents new problems. The work on glass will be reviewed. Results on NaCl to date will be reported. The potential of this type of machine relative to prisms, thin and irregularly shaped optics will be discussed

  14. Effects of different NaCl Concentrations on germination and ...

    African Journals Online (AJOL)

    USER

    Salinity refers to the salt content of any given system. By nature, arid .... Effect of varying concentrations of NaCl on seed germination of Amaranthus hybridus in percentages. .... Osmotic differences could explain this phenomenon where by ...

  15. Magnetic structure of the magnetocaloric compound AlFe{sub 2}B{sub 2}

    Energy Technology Data Exchange (ETDEWEB)

    Cedervall, Johan, E-mail: johan.cedervall@kemi.uu.se [Department of Chemistry – Ångström Laboratory, Uppsala University, Box 538, 751 21 Uppsala (Sweden); Andersson, Mikael Svante; Sarkar, Tapati [Department of Engineering Sciences, Uppsala University, Box 534, 751 21 Uppsala (Sweden); Delczeg-Czirjak, Erna K. [Department of Physics and Astronomy, Uppsala University, Box 516, 751 20 Uppsala (Sweden); Bergqvist, Lars [Department of Materials and Nano Physics and Swedish e-Science Research Centre (SeRC), Royal Institute of Technology (KTH), Electrum 229, SE-164 40 Kista (Sweden); Hansen, Thomas C. [Institut Laue-Langevin, B.P. 156, Grenoble Cedex 9, 38042 France (France); Beran, Premysl [Nuclear Physics Institute, Academy of Sciences of the Czech Republic, Rez, 25068 Czech Republic (Czech Republic); Nordblad, Per [Department of Engineering Sciences, Uppsala University, Box 534, 751 21 Uppsala (Sweden); Sahlberg, Martin [Department of Chemistry – Ångström Laboratory, Uppsala University, Box 538, 751 21 Uppsala (Sweden)

    2016-04-15

    The crystal and magnetic structures of AlFe{sub 2}B{sub 2} have been studied with a combination of X-ray and neutron diffraction and electronic structure calculations. The magnetic and magnetocaloric properties have been investigated by magnetisation measurements. The samples have been produced using high temperature synthesis and subsequent heat treatments. The compound crystallises in the orthorhombic crystal system Cmmm and it orders ferromagnetically at 285 K through a second order phase transition. At temperatures below the magnetic transition the magnetic moments align along the crystallographic a-axis. The magnetic entropy change from 0 to 800 kA/m was found to be −1.3 J/K kg at the magnetic transition temperature. - Graphical abstract: The magnetic structure of AlFe{sub 2}B{sub 2} has been investigated using neutron diffraction and the magnetic spins have been found to align ferromagnetically along the crystallographic a-axis. - Highlights: • The crystal and magnetic structures of AlFe{sub 2}B{sub 2} have been studied. • Orders ferromagnetically at 285 K via a second order phase transition. • The magnetic moments are found to be aligned along the crystallographic a-axis. • The magnetic entropy change from 0 to 800 kA/m was found to be −1.3 J/K kg.

  16. On the use of spectroscopic techniques to determine the crystal structure of compounds of the artificial f elements

    International Nuclear Information System (INIS)

    Peterson, J.R.

    1989-01-01

    For some time the author has been using solid state absorption spectrophotometry to identify the crystal structure of selected transuranium (5f) and promethium (4f) compounds, based on spectral-structural correlations in his data base. More recently he has shown that Raman phonon spectroscopy is also very useful in this regard. These spectral probes of structure have their specific advantages and disadvantages; however, both are applicable to the structural characterization of radioactive compounds and can provide data for interpretation faster and more reliably than the commonly used X-ray powder diffraction method. The experimental methods, examples from the growing data bases, successes and limitations of these spectral probes of crystal structure, and some useful applications to the study of f-element compounds under varying conditions of temperature and pressure are presented

  17. Electronic structure of the misfit layer compound (SnS)(1.20)TiS2 : Band structure calculations and photoelectron spectra

    NARCIS (Netherlands)

    Fang, CM; deGroot, RA; Wiegers, GA; Haas, C

    1996-01-01

    In order to understand the electronic structure of the incommensurate misfit layer compound (SnS)(1.20)TiS2 we carried out an ab initio band structure calculation in the supercell approximation. The band structure is compared with that of the components 1T-TiS2 and hypothetical SnS with a similar

  18. Electronic structure of the misfit layer compound (SnS)1.20TiS2 : band structure calculations and photoelectron spectra

    NARCIS (Netherlands)

    Fang, C.M.; Groot, R.A. de; Wiegers, G.A.; Haas, C.

    1996-01-01

    In order to understand the electronic structure of the incommensurate misfit layer compound (SnS)1.20TiS2 we carried out an ab initio band structure calculation in the supercell approximation. The band structure is compared with that of the components 1T-TiS2 and hypothetical SnS with a similar

  19. The effect of fatty acid surfactants on the uptake of nitric acid to deliquesced NaCl aerosol

    Directory of Open Access Journals (Sweden)

    M. Ammann

    2008-09-01

    Full Text Available Surface active organic compounds have been observed in marine boundary layer aerosol. Here, we investigate the effect such surfactants have on the uptake of nitric acid (HNO3, an important removal reaction of nitrogen oxides in the marine boundary layer. The uptake of gaseous HNO3 on deliquesced NaCl aerosol was measured in a flow reactor using HNO3 labelled with the short-lived radioactive isotope 13N. The uptake coefficient γ on pure deliquesced NaCl aerosol was γ=0.5±0.2 at 60% relative humidity and 30 ppb HNO3(g. The uptake coefficient was reduced by a factor of 5–50 when the aerosol was coated with saturated linear fatty acids with carbon chain lengths of 18 and 15 atoms in monolayer quantities. In contrast, neither shorter saturated linear fatty acids with 12 and 9 carbon atoms, nor coatings with the unsaturated oleic acid (C18, cis-double bond had a detectable effect on the rate of HNO3 uptake. It is concluded that it is the structure of the monolayers formed, which determines their resistance towards HNO3 uptake. Fatty acids (C18 and C15, which form a highly ordered film in the so-called liquid condensed state, represent a significant barrier towards HNO3 uptake, while monolayers of shorter-chain fatty acids (C9, C12 and of the unsaturated oleic acid form a less ordered film in the liquid expanded state and do not hinder the uptake. Similarly, high contents of humic acids in the aerosol, a structurally inhomogeneous, quite water soluble mixture of oxidised high molecular weight organic compounds did not affect HNO3 uptake. As surfactant films on naturally occurring aerosol are expected to be less structured due to their chemical inhomogeneity, it is likely that their inhibitory effect on HNO3 uptake is smaller than that observed here for the C15 and C18 fatty acid monolayers.

  20. The use of lithium compounds for inhibiting alkali-aggregate reaction effects in pavement structures

    Science.gov (United States)

    Zapała-Sławeta, J.; Owsiak, Z.

    2018-05-01

    Internal corrosion of concrete caused by the reaction of reactive aggregate with sodium and potassium hydroxides from cement is a threat to the durability of concrete pavements. Traditional methods for reducing the negative effects of the reaction include the use of unreactive aggregates, low alkali cements, mineral additives or chemical admixtures, incorporated during mixing. Lowering the relative humidity of the concrete below 80% is another measure for limiting the destructive reaction. The incorporation of lithium compounds, in particular lithium nitrate and lithium hydroxide, to the concrete mix is a method of limiting alkali-silica reaction effects. The challenge is to reduce the negative effects of aggregate reactivity in members in which the reaction has occurred because the aggregate happened to be reactive. The paper presents ways of limiting the deterioration of ASR-affected concrete in road pavements and other forms of transportation infrastructure, mainly through the use of lithium compounds, i.e. lithium nitrate. Impregnation methods that allow the penetration of lithium ions into the concrete structure were characterized, as was the effectiveness of the solutions applied.

  1. Organic compounds containing methoxy and cyanoacrylic acid: Synthesis, characterization, crystal structures, and theoretical studies

    Energy Technology Data Exchange (ETDEWEB)

    Khalaji, A. D., E-mail: alidkhalaji@yahoo.com [Golestan University, Department of Chemistry, Faculty of Science (Iran, Islamic Republic of); Maddahi, E. [Iran University of Science & Technology, Ms.C Educated, Department of Chemistry (Iran, Islamic Republic of); Dusek, M.; Fejfarova, K. [Institute of Physics of the ASCR, v.v.i. (Czech Republic); Chow, T. J. [Academia Sinica, Institute of Chemistry (China)

    2015-12-15

    Metal-free organic compounds 24-SC ((E)-2-cyano-3-(2,4-dimethoxyphenyl)acrylic acid) and 34-SC ((E)-2-cyano-3-(3,4-dimethoxyphenyl)acrylic acid), containing methoxy groups as a donor and the acrylic acid as an acceptor were synthesized and characterized by CHN, FT-IR, UV-Vis, {sup 1}H-NMR and single crystal X-ray diffraction and used as photosensitizers for the application of dye-sensitized solar cells (DSSC). The sensitizing characteristics of them were evaluated. Both compounds contain the natural molecule, its anionic form and the piperidinium cation and they differ by number of these molecules in the asymmetric unit. To get further insight into the effect of molecular structure on the performance of DSSC, their geometry and energies of HOMO and LUMO were optimized by density functional theory calculation at the B3LYP/6-31G(d) level with Gaussian 03. Overall conversion efficiencies of 0.78 under full sunlight irradiation are obtained for DSSCs based on the new metal-free organic dyes 24-SC and 34-SC.

  2. Synthesis and magnetic structure of the YbMn{sub 2}Sb{sub 2} compound

    Energy Technology Data Exchange (ETDEWEB)

    Morozkin, A.V. [Department of Chemistry, Moscow State University, Leninskie Gory, House 1, Building 3, GSP-2, Moscow 119992 (Russian Federation)]. E-mail: morozkin@general.chem.msu.ru; Isnard, O. [Institute Laue-Langevin, 6 Rue J. Horowitz, 38042 Grenoble (France); Henry, P. [Institute Laue-Langevin, 6 Rue J. Horowitz, 38042 Grenoble (France); Granovsky, S. [Physics Department, Moscow State University, GSP-2, 119899 Moscow (Russian Federation); Nirmala, R. [Indian Institute of Science, Bangalore (India); Manfrinetti, P. [Dipartimento di Chimica, Universita di Genova, Via Dodecaneso 31, 16146 Genova (Italy)

    2006-08-31

    A neutron diffraction investigation has been carried out on the trigonal La{sub 2}O{sub 3}-type (hP5, space group P3-bar ml, No. 164; also CaAl{sub 2}Si{sub 2}-type) YbMn{sub 2}Sb{sub 2} intermetallic. A two-step synthesis route has been tried in this work, and successfully utilised to prepare single phase samples of this compound. This study shows that YbMn{sub 2}Sb{sub 2} presents antiferromagnetic ordering below 120K. The magnetic structure of this intermetallic consists of antiferromagnetically coupled magnetic moments of the manganese atoms, in the Mn1 (1/3, 2/3, Z{sub Mn}) and Mn2 (2/3, 1/3, 1-Z{sub Mn}) sites; the direction of magnetic moments of manganese atoms forming a {phi} and a {theta} angle, respectively with the X- and the Z-axis. At 4K the magnetic moment of the Mn1 atom is {mu}{sub Mn}=3.6(1) {mu}{sub B}, with {phi}=0{sup o} and {theta}=62(4){sup o}, whilst the Mn2 atom has a magnetic moment {mu}{sub Mn}=3.6(1) {mu}{sub B}, with {phi}=0{sup o} and {theta}=242(4){sup o}. On the other hand, in this compound no local moment was detected on the Yb site.

  3. Electronic structures of melatonin and related compounds studied by photoelectron spectroscopy

    CERN Document Server

    Kubota, M

    2003-01-01

    Melatonin is a hormone structurally regarded as being composed of a 5-methoxyindole group and an N-ethylacetamide group; its various physiological activities have attracted a great deal of attention recently. The gas phase He(I) photoelectron spectra of melatonin (M) and its related compounds including N-acetylserotonin have been studied with the aid of molecular orbital calculations. The first photoelectron spectral band group of compound M is ascribed to ionizations from the two pi orbitals localized on the methoxyindole group. The second band group is quite complicated and is regarded as being composed of several bands. The lower energy part of the second band group is ascribed to the three orbitals relevant to the third highest occupied pi orbital of 5-methoxyindole and the highest occupied pi and the n sub C sub = sub 0 orbitals of N-ethylacetamide. The interactions among the three orbitals have been found to operate on the basis of the molecular orbital calculations; these interactions depend strongly o...

  4. Isolation and structure elucidation of some compounds of Solidago gigantea var. serotina (O. Kuntze) Cronquist

    International Nuclear Information System (INIS)

    Lichtenberger, E.

    1985-03-01

    Studies on plants of the genus Solidago used in folk medicine as a remedy against diseases of the urinary-system induced the investigation of Solidago gigantea Aiton var. serotina (O. Kuntze) Cronquist = S. serotina. A methanolic extract of the aerial parts was examined for the biologically active saponin complex. The most effective constituents were found to be a mixture of closely related triterpene glycosides named saponin G, H, I and saponin K. Fractionation over a series of silicagel columns and droplet countercurrent chromatographies resulted in pure saponin G and saponin H. The screening of the hydrolized glycosides afforded the genins bayogenin as major compound, oleanolic acid and three additional aglycones in trace quantities. The identy of bayogenin, oleanolic acid and bayogeninglucosid was established by mass-, 1 H-NMR- and 13 C-NMR-measurements and by direct comparison with authentic samples. Gas chromatographic analysis of the sugar moiety yielded rhamnose, xylose, glucose and 6-desoxyglucose after KILIANI-degradation in a ratio 3:3:1:1. Beside the triterpene derivatives, mentioned above, we found a diterpene, sterol and sterolglycosed as well. The diterpene structure was confirmed by UV-, IR-, mass-, 1 H-NMR- and 13 C-NMR-spectroscopy. This diterpene was not previously known to be present in S. serotina. The sterol-compounds could be determined as α-spinasterol and the respective hexosid. (Author)

  5. Dimers of nineteen-electron sandwich compounds: crystal and electronic structures, and comparison of reducing strengths.

    Science.gov (United States)

    Mohapatra, Swagat K; Fonari, Alexandr; Risko, Chad; Yesudas, Kada; Moudgil, Karttikay; Delcamp, Jared H; Timofeeva, Tatiana V; Brédas, Jean-Luc; Marder, Seth R; Barlow, Stephen

    2014-11-17

    The dimers of some Group 8 metal cyclopentadienyl/arene complexes and Group 9 metallocenes can be handled in air, yet are strongly reducing, making them useful n-dopants in organic electronics. In this work, the X-ray molecular structures are shown to resemble those of Group 8 metal cyclopentadienyl/pentadienyl or Group 9 metal cyclopentadienyl/diene model compounds. Compared to those of the model compounds, the DFT HOMOs of the dimers are significantly destabilized by interactions between the metal and the central CC σ-bonding orbital, accounting for the facile oxidation of the dimers. The lengths of these CC bonds (X-ray or DFT) do not correlate with DFT dissociation energies, the latter depending strongly on the monomer stabilities. Ru and Ir monomers are more reducing than their Fe and Rh analogues, but the corresponding dimers also exhibit much higher dissociation energies, so the estimated monomer cation/neutral dimer potentials are, with the exception of that of [RhCp2 ]2 , rather similar (-1.97 to -2.15 V vs. FeCp2 (+/0) in THF). The consequences of the variations in bond strength and redox potentials for the reactivity of the dimers are discussed. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  6. Staging structures of the intercalation compounds Ag/sub x/TiS2

    International Nuclear Information System (INIS)

    Bardhan, K.K.; Kirczenow, G.; Jackle, G.; Irwin, J.C.

    1986-01-01

    An extensive investigation of the structure, and in particular the staging, of powdered samples of the intercalation compounds Ag/sub x/TiS 2 (0 0 C. The (T,x) phase diagram contains three phases: a high-x (dense) stage-1 phase, a stage-disordered phase, which at low x or high temperatures appears to become a pure low-x (dilute) stage-1 phase, and a simple stage-2 phase. On the high-x side of its stability region the stage-2 phase undergoes an apparent first-order transition to the dense stage-1 phase, but on the high-temperature side it proceeds continuously, through stage-disordered states, to a dilute stage-1 phase. On the low-x side of the stage-2 region there is also a dilute stage-1 phase. At sufficiently high temperatures a novel coexistence of the two stage-1 phases is observed. This is the first time that the high-temperature stability limit of the stage-2 region has been probed in any intercalation compound. The results are compared with recent theoretical models

  7. Electronic structures of melatonin and related compounds studied by photoelectron spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Kubota, Mari. E-mail: marik@hc.cc.keio.ac.jp; Kobayashi, Tsunetoshi

    2003-02-01

    Melatonin is a hormone structurally regarded as being composed of a 5-methoxyindole group and an N-ethylacetamide group; its various physiological activities have attracted a great deal of attention recently. The gas phase He(I) photoelectron spectra of melatonin (M) and its related compounds including N-acetylserotonin have been studied with the aid of molecular orbital calculations. The first photoelectron spectral band group of compound M is ascribed to ionizations from the two {pi} orbitals localized on the methoxyindole group. The second band group is quite complicated and is regarded as being composed of several bands. The lower energy part of the second band group is ascribed to the three orbitals relevant to the third highest occupied {pi} orbital of 5-methoxyindole and the highest occupied {pi} and the n{sub C=0} orbitals of N-ethylacetamide. The interactions among the three orbitals have been found to operate on the basis of the molecular orbital calculations; these interactions depend strongly on the conformations. The high energy end of the second band group is relevant to the {pi} orbital mainly localized on the 5-methoxyindole group and is ascribed to the fourth highest occupied {pi} orbital of 5-methoxyindole.

  8. Electronic structures of melatonin and related compounds studied by photoelectron spectroscopy

    International Nuclear Information System (INIS)

    Kubota, Mari.; Kobayashi, Tsunetoshi

    2003-01-01

    Melatonin is a hormone structurally regarded as being composed of a 5-methoxyindole group and an N-ethylacetamide group; its various physiological activities have attracted a great deal of attention recently. The gas phase He(I) photoelectron spectra of melatonin (M) and its related compounds including N-acetylserotonin have been studied with the aid of molecular orbital calculations. The first photoelectron spectral band group of compound M is ascribed to ionizations from the two π orbitals localized on the methoxyindole group. The second band group is quite complicated and is regarded as being composed of several bands. The lower energy part of the second band group is ascribed to the three orbitals relevant to the third highest occupied π orbital of 5-methoxyindole and the highest occupied π and the n C=0 orbitals of N-ethylacetamide. The interactions among the three orbitals have been found to operate on the basis of the molecular orbital calculations; these interactions depend strongly on the conformations. The high energy end of the second band group is relevant to the π orbital mainly localized on the 5-methoxyindole group and is ascribed to the fourth highest occupied π orbital of 5-methoxyindole

  9. Dimers of nineteen-electron sandwich compounds: Crystal and electronic structures, and comparison of reducing strengths

    KAUST Repository

    Mohapatra, Swagat Kumar

    2014-10-03

    The dimers of some Group 8 metal cyclopentadienyl/ arene complexes and Group 9 metallocenes can be handled in air, yet are strongly reducing, making them useful n-dopants in organic electronics. In this work, the Xray molecular structures are shown to resemble those of Group 8 metal cyclopentadienyl/pentadienyl or Group 9 metal cyclopentadienyl/diene model compounds. Compared to those of the model compounds, the DFT HOMOs of the dimers are significantly destabilized by interactions between the metal and the central C-C σ-bonding orbital, accounting for the facile oxidation of the dimers. The lengths of these C-C bonds (X-ray or DFT) do not correlate with DFT dissociation energies, the latter depending strongly on the monomer stabilities. Ru and Ir monomers are more reducing than their Fe and Rh analogues, but the corresponding dimers also exhibit much higher dissociation energies, so the estimated monomer cation/neutral dimer potentials are, with the exception of that of [RhCp2]2, rather similar (-1.97 to-2.15 V vs. FeCp2 +/0 in THF). The consequences of the variations in bond strength and redox potentials for the reactivity of the dimers are discussed.

  10. Dimers of nineteen-electron sandwich compounds: Crystal and electronic structures, and comparison of reducing strengths

    KAUST Repository

    Mohapatra, Swagat Kumar; Fonari, Alexandr; Risko, Chad; Yesudas, Kada; Moudgil, Karttikay; Delcamp, Jared Heath; Timofeeva, Tatiana V.; Bredas, Jean-Luc; Marder, Seth R.; Barlow, Stephen J.

    2014-01-01

    The dimers of some Group 8 metal cyclopentadienyl/ arene complexes and Group 9 metallocenes can be handled in air, yet are strongly reducing, making them useful n-dopants in organic electronics. In this work, the Xray molecular structures are shown to resemble those of Group 8 metal cyclopentadienyl/pentadienyl or Group 9 metal cyclopentadienyl/diene model compounds. Compared to those of the model compounds, the DFT HOMOs of the dimers are significantly destabilized by interactions between the metal and the central C-C σ-bonding orbital, accounting for the facile oxidation of the dimers. The lengths of these C-C bonds (X-ray or DFT) do not correlate with DFT dissociation energies, the latter depending strongly on the monomer stabilities. Ru and Ir monomers are more reducing than their Fe and Rh analogues, but the corresponding dimers also exhibit much higher dissociation energies, so the estimated monomer cation/neutral dimer potentials are, with the exception of that of [RhCp2]2, rather similar (-1.97 to-2.15 V vs. FeCp2 +/0 in THF). The consequences of the variations in bond strength and redox potentials for the reactivity of the dimers are discussed.

  11. The effect of oxygen impurity on the electronic and optical properties of calcium, strontium and barium chalcogenide compounds

    International Nuclear Information System (INIS)

    Dadsetani, M.; Beiranvand, R.

    2010-01-01

    Electronic and optical properties of calcium, strontium and barium chalcogenide compounds in NaCl structure are studied using the band structure results obtained through the full potential linearized augmented palne wave method. Different linear relationships are observed between theoretical band gap and 1/a 2 (where a is lattice constant) for calcium, strontium and barium chalcogenide compounds with and without oxygen, respectively. An abnormal behavior of electronic and optical properties are found for compounds containing oxygen. These effects are ascribed to the special properties of Ca-O, Sr-O and Ba-O bonds, which are different from chemical bonds between Ca, Sr and Ba and other chalcogen atoms.

  12. The Salty Scrambled Egg: Detection of NaCl Toward CRL 2688

    Science.gov (United States)

    Highberger, J. L.; Thomson, K. J.; Young, P. A.; Arnett, D.; Ziurys, L. M.

    2003-08-01

    NaCl has been detected toward the circumstellar envelope of the post-AGB star CRL 2688 using the IRAM 30 m telescope, the first time this molecule has been identified in a source other than IRC +10216. The J=7-->6, 11-->10, 12-->11, and 18-->17 transitions of NaCl at 1, 2, and 3 mm have been observed, as well as the J=8-->7 line of the 37Cl isotopomer. The J=12-->11 line was also measured at the ARO 12 m telescope. An unsuccessful search was additionally conducted for AlCl toward CRL 2688, although in the process new transitions of NaCN were observed. Both NaCl and NaCN were found to be present in the AGB remnant wind, as suggested by their U-shaped line profiles, indicative of emission arising from an optically thin, extended shell-like source of radius ~10"-12". These data contrast with past results in IRC +10216, where the distribution of both molecules is confined to within a few arcseconds of the star. A high degree of excitation is required for the transitions observed for NaCl and NaCN; therefore, these two species likely arise in the region where the high-velocity outflow has collided with the remnant wind. Here the effects of shocks and clumping due to Rayleigh-Taylor instabilities have raised the densities and temperatures significantly. The shell source is thus likely to be clumpy and irregular. The chemistry producing the sodium compounds is consequently more complex than simple LTE formation. Abundances of NaCl and NaCN, relative to H2, are f~1.6×10-10 and ~5.2×10-9, respectively, while the upper limit to AlCl is f<2×10-9. These values differ substantially from those in IRC +10216, where AlCl has an abundance near 10-7. The NaCl observations additionally indicate a chlorine isotope ratio of 35Cl/37Cl=2.1+/-0.8 in CRL 2688, suggestive of s-process enhancement of chlorine 37.

  13. Accurate thermoelastic tensor and acoustic velocities of NaCl

    Energy Technology Data Exchange (ETDEWEB)

    Marcondes, Michel L., E-mail: michel@if.usp.br [Physics Institute, University of Sao Paulo, Sao Paulo, 05508-090 (Brazil); Chemical Engineering and Material Science, University of Minnesota, Minneapolis, 55455 (United States); Shukla, Gaurav, E-mail: shukla@physics.umn.edu [School of Physics and Astronomy, University of Minnesota, Minneapolis, 55455 (United States); Minnesota supercomputer Institute, University of Minnesota, Minneapolis, 55455 (United States); Silveira, Pedro da [Chemical Engineering and Material Science, University of Minnesota, Minneapolis, 55455 (United States); Wentzcovitch, Renata M., E-mail: wentz002@umn.edu [Chemical Engineering and Material Science, University of Minnesota, Minneapolis, 55455 (United States); Minnesota supercomputer Institute, University of Minnesota, Minneapolis, 55455 (United States)

    2015-12-15

    Despite the importance of thermoelastic properties of minerals in geology and geophysics, their measurement at high pressures and temperatures are still challenging. Thus, ab initio calculations are an essential tool for predicting these properties at extreme conditions. Owing to the approximate description of the exchange-correlation energy, approximations used in calculations of vibrational effects, and numerical/methodological approximations, these methods produce systematic deviations. Hybrid schemes combining experimental data and theoretical results have emerged as a way to reconcile available information and offer more reliable predictions at experimentally inaccessible thermodynamics conditions. Here we introduce a method to improve the calculated thermoelastic tensor by using highly accurate thermal equation of state (EoS). The corrective scheme is general, applicable to crystalline solids with any symmetry, and can produce accurate results at conditions where experimental data may not exist. We apply it to rock-salt-type NaCl, a material whose structural properties have been challenging to describe accurately by standard ab initio methods and whose acoustic/seismic properties are important for the gas and oil industry.

  14. Structure and catalytic properties of metal β-diketonate complexes with oxygen-containing compounds

    International Nuclear Information System (INIS)

    Nizel'skij, Yu.N.; Ishchenko, S.S.; Lipatova, T.Eh.

    1985-01-01

    The results of researches published in recent 15-20 years of complexes of metal β-diketonates (including Cr 3+ , VO 2+ , MoOΛ2 2+ , Co 3+ , Mn 3+ , Ni 2+ , Fe 3+ ) with oxygen-containing compounds (alcohols, glycols, phenols, hydroperoxides, aldehydes, esters, etc.) playing an important role in catalytic processes of oxidation, addition, polymerization and copolymerization are reviewed. Data on the nature of chemical bond of oxygen-containing reacting agents with metal β-diketonates, on structure of metal β-diketonate complexes with oxygen-containing reacting agents and thermodynamics of complexing as well as on activation of reacting agents in complexes and catalytic properties of metal β-diketonates are discussed. Stored materials make it possible to exercise directed control of metal β-diketonate activity

  15. The nature of the neutrino as the compound structure of the multiplet

    International Nuclear Information System (INIS)

    Sharafiddinov, R.S.

    2003-01-01

    In this work an explicit form of the differential cross sections describing the elastic scattering of unpolarized and longitudinal polarized neutrinos and electrons on spinless nuclei as a consequence of the availability of normal rest mass, electric charge and magnetic moment of elementary particles have been established. With the use of the proposed formulas as well as the united equation between charge and magnetic form factors of light leptons are obtained. The second of them correspond in the nature to the particles doublet. According to their solutions, the properties of the neutrino and electron one must consider as the compound structure of the multiplet. Such a regularity, however, meets with many problems which give the possibility to directly look at the nature of elementary particles

  16. Preparation and characterization of CBN ternary compounds with nano-structure

    International Nuclear Information System (INIS)

    Xiong, Y.H.; Yang, S.; Xiong, C.S.; Pi, H.L.; Zhang, J.; Ren, Z.M.; Mai, Y.T.; Xu, W.; Dai, G.H.; Song, S.J.; Xiong, J.; Zhang, L.; Xia, Z.C.; Yuan, S.L.

    2006-01-01

    CBN ternary compounds with nano-structure have been prepared directly by a mechanical alloying technique at room temperature. The characteristic and formation mechanism of CBN are discussed. The nano-sheets and nano-layered rods of CBN are observed according to the morphology of scanning electron microscopy. It is substantiated that the microstructure of CBN was closely related to the ball milling time and the ball milling condition according to the results of X-ray diffraction of CBN with different ball milling time. After ball milling for 60 and 90 h, some new diffraction peaks are observed, which implies that some unknown microstructure and phase separation are induced in the reactive ball milling of CBN. The results of XRD are in accordance with that of X-ray photoelectron spectroscopy of CBN before ball milling and after ball milling for 90 h

  17. Magnetic structure of post-perovskite compound CaIrO3

    International Nuclear Information System (INIS)

    Ohgushi, Kenya; Ohsumi, Hiroyuki; Yamaura, Jun-ichi; Arima, Taka-hisa

    2014-01-01

    We have performed resonant X-ray diffraction experiments at the Ir L absorption edges for a post-perovskite compound CaIrO 3 with a Ir 4+ : (t 2g ) 5 electronic configuration. By observing the magnetic signals, we could clearly see that the magnetic structure was a striped ordering with antiferromagnetic moments along the c axis and that the wave function of a t 2g hole is strongly spin-orbit entangled, the J eff = 1/2 state. The observed spin arrangement is consistent with a theoretical work predicting a unique superexchange interaction called the quantum compass model. Our studies stimulate further studies for developing novel quantum states in iridium oxides. (author)

  18. Systematic study of the lattice dynamics of the uranium rocksalt-structure compounds

    International Nuclear Information System (INIS)

    Jackman, J.A.; Holden, T.M.; Buyers, W.J.L.; DuPlessis, P. de V.; Vogt, O.; Genossar, J.

    1986-01-01

    The phonon-dispersion relations of USe and UTe have been determined by the inelastic scattering of thermal neutrons. All existing phonon measurements for the UX series, viz., UC, UN, UAs, USb, US, USe, and UTe, have been fitted to the rigid-ion and shell models and dispersion relations have been predicted for UP. The U-X force constants dominate the lattice dynamics and are nearly constant for the series, whereas the U-U force constants vary systematically from being large and positive for the compounds with the smallest lattice parameter to being negative for the chalcogenide series. The negative U-U force constant is identified with destabilizing f-d interactions. Elastic constants, derived from the slopes of the dispersion relations and from ultrasound velocity measurements, have been determined. The bulk modulus decreases unusually rapidly as the lattice parameter increases and is in fair agreement with band-structure calculations

  19. Structural basis for PPARγ transactivation by endocrine-disrupting organotin compounds

    Science.gov (United States)

    Harada, Shusaku; Hiromori, Youhei; Nakamura, Shota; Kawahara, Kazuki; Fukakusa, Shunsuke; Maruno, Takahiro; Noda, Masanori; Uchiyama, Susumu; Fukui, Kiichi; Nishikawa, Jun-Ichi; Nagase, Hisamitsu; Kobayashi, Yuji; Yoshida, Takuya; Ohkubo, Tadayasu; Nakanishi, Tsuyoshi

    2015-02-01

    Organotin compounds such as triphenyltin (TPT) and tributyltin (TBT) act as endocrine disruptors through the peroxisome proliferator-activated receptor γ (PPARγ) signaling pathway. We recently found that TPT is a particularly strong agonist of PPARγ. To elucidate the mechanism underlying organotin-dependent PPARγ activation, we here analyzed the interactions of PPARγ ligand-binding domain (LBD) with TPT and TBT by using X-ray crystallography and mass spectroscopy in conjunction with cell-based activity assays. Crystal structures of PPARγ-LBD/TBT and PPARγ-LBD/TPT complexes were determined at 1.95 Å and 1.89 Å, respectively. Specific binding of organotins is achieved through non-covalent ionic interactions between the sulfur atom of Cys285 and the tin atom. Comparisons of the determined structures suggest that the strong activity of TPT arises through interactions with helix 12 of LBD primarily via π-π interactions. Our findings elucidate the structural basis of PPARγ activation by TPT.

  20. Structural and functional alterations of catalase induced by acriflavine, a compound causing apoptosis and necrosis.

    Science.gov (United States)

    Attar, Farnoosh; Khavari-Nejad, Sarah; Keyhani, Jacqueline; Keyhani, Ezzatollah

    2009-08-01

    Acriflavine is an antiseptic agent causing both apoptosis and necrosis in yeast. In this work, its effect on the structure and function of catalase, a vital enzyme actively involved in protection against oxidative stress, was investigated. In vitro kinetic studies showed that acriflavine inhibited the enzymatic activity in a competitive manner. The residual activity detectable after preincubation of catalase (1.5 nmol/L) with various concentrations of acriflavine went from 50% to 20% of the control value as the acriflavine concentration increased from 30 to 90 micromol/L. Correlatively with the decrease in activity, alterations in the enzyme's conformation were observed as indicated by fluorescence spectroscopy, circular dichroism spectroscopy, and electronic absorption spectroscopy. The enzyme's intrinsic fluorescence obtained upon excitation at either 297 nm (tryptophan residues) or 280 nm (tyrosine and tryptophan residues) decreased as a function of acriflavine concentration. Circular dichroism studies showed alterations of the protein structure by acriflavine with up to 13% decrease in alpha helix, 16% increase in beta-sheet content, 17% increase in random coil, and 4% increase in beta turns. Spectrophotometric studies showed a blueshift and modifications in the chromicity of catalase at 405 nm, corresponding to an absorbance band due to the enzyme's prosthetic group. Thus, acriflavine induced in vitro a profound change in the structure of catalase so that the enzyme could no longer function. Our results showed that acriflavine, a compound producing apoptosis and necrosis, can have a direct effect on vital functions in cells by disabling key enzymes.

  1. Crystal structure of CsTb(PO3)4 compound

    International Nuclear Information System (INIS)

    Palkina, K.K.; Maksimova, S.I.; Kuznetsov, V.G.; Chibiskova, N.T.

    1978-01-01

    The X-ray structural study of compounds of the CsLn(PO 3 ) 4 series has been made. Found is the presence of two structural types for CsPr(PO 3 ) 4 (cubic and monoclinic modifications), one type for CsNd(PO 3 ) 4 (cubic modification) and for CsTb(PO 3 ) 4 (monoclinic modification). For the CsTb(PO 3 ) 4 monocrystal the lattice parameters are determined: a=7.032 +- 0.001; b=8.705 +- 0.001; c=9.051 +- 0.001 A; α=90 deg, β=90 deg, γ=100 deg, Z=2, V=545.68 A 3 , dsub(exp)=3.70 g/cm 3 . The structure character is presented as infinite chains of (PO 4 ) tetrahedrons, stretched along the ''C'' period. Tb and Cs atoms are rounded by 8 atoms of oxygen. Tb polyhedron are irregular octaapexes or strongly deformed tetragonal antiprisms. Tb-Tb shortest distance is 6.59 A

  2. Structural Fluctuations and Thermophysical Properties of Molten II-VI Compounds

    Science.gov (United States)

    Su, Ching-Hua; Zhu, Shen; Li, Chao; Scripa, R.; Lehoczky, Sandra L.; Kim, Y. W.; Baird, J. K.; Lin, B.; Ban, Heng; Benmore, Chris

    2003-01-01

    The objectives of the project are to conduct ground-based experimental and theoretical research on the structural fluctuations and thermophysical properties of molten II-VI compounds to enhance the basic understanding of the existing flight experiments in microgravity materials science programs as well as to study the fundamental heterophase fluctuation phenomena in these melts by: 1) conducting neutron scattering analysis and measuring quantitatively the relevant thermophysical properties of the II-VI melts (such as viscosity, electrical conductivity, thermal diffusivity and density) as well as the relaxation characteristics of these properties to advance the understanding of the structural properties and the relaxation phenomena in these melts and 2) performing theoretical analyses on the melt systems to interpret the experimental results. All the facilities required for the experimental measurements have been procured, installed and tested. It has long been recognized that liquid Te presents a unique case having properties between those of metals and semiconductors. The electrical conductivity for Te melt increases rapidly at melting point, indicating a semiconductor-metal transition. Te melts comprise two features, which are usually considered to be incompatible with each other: covalently bound atoms and metallic-like behavior. Why do Te liquids show metallic behavior? is one of the long-standing issues in liquid metal physics. Since thermophysical properties are very sensitive to the structural variations of a melt, we have conducted extensive thermophysical measurements on Te melt.

  3. Constraints on Stress Components at the Internal Singular Point of an Elastic Compound Structure

    Science.gov (United States)

    Pestrenin, V. M.; Pestrenina, I. V.

    2017-03-01

    The classical analytical and numerical methods for investigating the stress-strain state (SSS) in the vicinity of a singular point consider the point as a mathematical one (having no linear dimensions). The reliability of the solution obtained by such methods is valid only outside a small vicinity of the singular point, because the macroscopic equations become incorrect and microscopic ones have to be used to describe the SSS in this vicinity. Also, it is impossible to set constraint or to formulate solutions in stress-strain terms for a mathematical point. These problems do not arise if the singular point is identified with the representative volume of material of the structure studied. In authors' opinion, this approach is consistent with the postulates of continuum mechanics. In this case, the formulation of constraints at a singular point and their investigation becomes an independent problem of mechanics for bodies with singularities. This method was used to explore constraints at an internal singular point (representative volume) of a compound wedge and a compound rib. It is shown that, in addition to the constraints given in the classical approach, there are also constraints depending on the macroscopic parameters of constituent materials. These constraints turn the problems of deformable bodies with an internal singular point into nonclassical ones. Combinations of material parameters determine the number of additional constraints and the critical stress state at the singular point. Results of this research can be used in the mechanics of composite materials and fracture mechanics and in studying stress concentrations in composite structural elements.

  4. Antagonism of immunostimulatory CpG-oligodeoxynucleotides by quinacrine, chloroquine, and structurally related compounds.

    Science.gov (United States)

    Macfarlane, D E; Manzel, L

    1998-02-01

    Phosphorothioate oligodeoxynucleotides containing CpG (CpG-ODN) activate immune responses. We report that quinacrine, chloroquine, and structurally related compounds completely inhibit the antiapoptotic effect of CpG-ODN on WEHI 231 murine B lymphoma cells and inhibit CpG-ODN-induced secretion of IL-6 by WEHI 231. They also inhibit IL-6 synthesis and thymidine uptake by human unfractionated PBMC induced by CpG-ODN. The compounds did not inhibit LPS-induced responses. Half-maximal inhibition required 10 nM quinacrine or 100 nM chloroquine. Inhibition was noncompetitive with respect to CpG-ODN. Quinine, quinidine, and primaquine were much less powerful. Quinacrine was effective even when added after the CpG-ODN. Near-toxic concentrations of ammonia plus bafilomycin A1 (used to inhibit vesicular acidification) did not reduce the efficacy of the quinacrine, but the effects of both quinacrine and chloroquine were enhanced by inhibition of the multidrug resistance efflux pump by verapamil. Agents that bind to DNA, including propidium iodide, Hoechst dye 33258, and coralyne chloride did not inhibit CpG-ODN effect, nor did 4-bromophenacyl bromide, an inhibitor of phospholipase A2. Examination of the structure-activity relationship of seventy 4-aminoquinoline and 9-aminoacridine analogues reveals that increased activity was conferred by bulky hydrophobic substituents on positions 2 and 6 of the quinoline nucleus. No correlation was found between published antimalarial activity and ability to block CpG-ODN-induced effects. These results are discussed in the light of the ability of quinacrine and chloroquine to induce remission of rheumatoid arthritis and lupus erythematosus.

  5. Syntheses and structures of three f-element selenite/hydroselenite compounds

    International Nuclear Information System (INIS)

    Burns, Wendy L.; Ibers, James A.

    2009-01-01

    The selenite/hydroselenite compounds Ce(SeO 3 )(HSeO 3 ), Tb(SeO 3 )(HSeO 3 ).2H 2 O, and Cs[U(SeO 3 )(HSeO 3 )].3H 2 O were synthesized by hydrothermal means at 453 K from the reaction of CeO 2 or Tb 4 O 7 or UO 2 with SeO 2 and CsCl (as a mineralizer). Ce(SeO 3 )(HSeO 3 ) crystallizes in the non-centrosymmetric orthorhombic space group Pca2 1 . The structure comprises a two-dimensional network of interconnected CeO 10 bicapped distorted square antiprisms and SeO 3 trigonal pyramids. Tb(SeO 3 )(HSeO 3 ).2H 2 O crystallizes in the non-centrosymmetric orthorhombic space group P2 1 2 1 2 1 . The structure features a two-dimensional layer of interconnected TbO 8 distorted square antiprisms and SeO 3 trigonal pyramids. Cs[U(SeO 3 )(HSeO 3 )].3H 2 O crystallizes in the centrosymmetric monoclinic space group P2 1 /n. The structure consists of two-dimensional layers of interconnected UO 7 pentagonal bipyramids and SeO 3 trigonal pyramids. The layers in all three structures are held together by hydrogen-bonding networks. - Graphical abstract: Structure of Ce[U(SeO 3 )(HSeO 3 )].3H 2 O (Cs, purple; U, black; Se, blue; O, red; O w , green; H, gray).

  6. Toxic effects on and structure-toxicity relationships of phenylpropanoids, terpenes, and related compounds in Aedes aegypti larvae.

    Science.gov (United States)

    Santos, Sandra R L; Silva, Viviane B; Melo, Manuela A; Barbosa, Juliana D F; Santos, Roseli L C; de Sousa, Damião P; Cavalcanti, Sócrates C H

    2010-12-01

    In the search for toxic compounds against Aedes aegypti L. (Diptera: Culicidae) larvae, a collection of commercially available aromatic and aliphatic diversely substituted compounds were selected and evaluated. p-Cymene exhibited the highest larvicidal potency LC₅₀ = 51 ppm, whereas 1,8-cineole exhibited the lowest activity value LC₅₀ = 1419 ppm. To aid future work on the search for larvicidal compounds, the structure-toxicity relationships of this collection have been evaluated. The presence of lipophilic groups results in an overall increase in potency. In general, the presence of hydroxyl groups resulted in less potent compounds. However, methylation of such hydroxyls led to an overall increase in potency. The most potent compounds showed comparably good larvicidal activity in A. aegypti larvae as other terpenes, which we assume to be the result of the increased lipophilicity.

  7. Structural, Electronic and Elastic Properties of Heavy Fermion YbTM2 (TM= Ir and Pt) Laves Phase Compounds

    Science.gov (United States)

    Pawar, H.; Shugani, M.; Aynyas, M.; Sanyal, S. P.

    2018-02-01

    The structural, electronic and elastic properties of YbTM2 (TM = Ir and Pt) Laves phase intermetallic compounds which crystallize in cubic (MgCu2-type) structure, have been investigated using ab-initio full potential linearized augmented plane wave (FP-LAPW) method with LDA and LDA+U approximation. The calculated ground state properties such as lattice parameter (a0), bulk modulus (B) and its pressure derivative (B‧) are in good agreement with available experimental and theoretical data. The electronic properties are analyzed from band structures and density of states. Elastic constants are predicted first time for these compounds which obey the stability criteria for cubic system.

  8. New intermetallic compounds Ln(Ag, AL)4 (Ln-Y, Gd, Tb, Dy) and their structure

    International Nuclear Information System (INIS)

    Kuz'ma, Yu.B.; Stel'makhovich, B.M.

    1990-01-01

    By the methods of X-ray analysis crystal structure of compounds Ln(Ag,Al) 4 , where Ln-Y, Gd, Tb, Dy, posessing rhombic structure, is determined. The intermetallics have been prepared for the first time. Ways of atom distribution and their coordinates in DyAg 0.55 Al 3.45 structure (a=0.4296(1), b=04179(1), c=0.9995(3), R=0.093) are specified. Other compounds are formed in case of LnAgAl 3 compositions. Interatomic distances in Dy(Ag,Al) 4 structure are considered. A supposition is made on the formation in Ln-Ag-Al systems of a greater number of intermetallic compounds

  9. Structure-activity relationship of 9-methylstreptimidone, a compound that induces apoptosis selectively in adult T-cell leukemia cells.

    Science.gov (United States)

    Takeiri, Masatoshi; Ota, Eisuke; Nishiyama, Shigeru; Kiyota, Hiromasa; Umezawa, Kazuo

    2012-01-01

    We previously reported that 9-methylstreptimidone, a piperidine compound isolated from a culture filtrate of Streptomyces, induces apoptosis selectively in adult T-cell leukemia cells. It was screened for a compound that inhibits LPS-induced NF-kappaB and NO production in mouse macrophages. However, 9-methystreptimidone is poorly obtained from the producing microorganism and difficult to synthesize. Therefore, in the present research, we studied the structure-activity relationship to look for new selective inhibitors. We found that the structure of the unsaturated hydrophobic portion of 9-methylstreptimidone was essential for the inhibition of LPS-induced NO production. Among the 9-methylstreptimidone-related compounds tested, (+/-)-4,alpha-diepi-streptovitacin A inhibited NO production in macrophage-like cells as potently as 9-methylstreptimidone and without cellular toxicity. Moreover, this compound selectively induced apoptosis in adult T-cell leukemia MT-1 cells.

  10. Growth and luminescent properties of the Ce, Pr doped NaCl single crystals grown by the modified micro-pulling-down method

    Energy Technology Data Exchange (ETDEWEB)

    Yokota, Yuui, E-mail: y-yokota@tagen.tohoku.ac.j [Institute of Multidisciplinary Research for Advanced Materials, Tohoku University/2-1-1, Katahira, Aoba-ku, Sendai (Japan); Yanagida, Takayuki; Fujimoto, Yutaka [Institute of Multidisciplinary Research for Advanced Materials, Tohoku University/2-1-1, Katahira, Aoba-ku, Sendai (Japan); Nikl, Martin [Institute of Physics, Academy of Sciences of the Czech Republic/6253, Prague (Czech Republic); Yoshikawa, Akira [Institute of Multidisciplinary Research for Advanced Materials, Tohoku University/2-1-1, Katahira, Aoba-ku, Sendai (Japan); New Industry Creation Hatchery Center (NICHe), Tohoku University/2-1-1, Katahira, Aoba-ku, Sendai (Japan)

    2010-03-15

    We have investigated luminescent properties of nondope, Ce and Pr doped NaCl [nondope NaCl, Ce:NaCl, Pr:NaCl] single crystals grown by a modified micro-pulling-down method with a removable chamber system. Nondope, Ce 1% and Pr 1% doped NaCl crystals with a single phase of NaCl structure were obtained and the crystals indicated general crystal quality by the X-ray rocking curve measurement. For the nondope NaCl and Pr:NaCl crystals, the transmittance spectra indicated almost more than 60% in the wavelength from 200 to 800 nm and an absorption of Ce{sup 3+} ion was observed in the transmittance spectrum of Ce:NaCl crystal. The emission spectrum originated from Ce{sup 3+} 5d-4f transition appeared around 300 nm in the photoluminescence spectrum and the decay time was 19.7 ns.

  11. Growth and luminescent properties of the Ce, Pr doped NaCl single crystals grown by the modified micro-pulling-down method

    International Nuclear Information System (INIS)

    Yokota, Yuui; Yanagida, Takayuki; Fujimoto, Yutaka; Nikl, Martin; Yoshikawa, Akira

    2010-01-01

    We have investigated luminescent properties of nondope, Ce and Pr doped NaCl [nondope NaCl, Ce:NaCl, Pr:NaCl] single crystals grown by a modified micro-pulling-down method with a removable chamber system. Nondope, Ce 1% and Pr 1% doped NaCl crystals with a single phase of NaCl structure were obtained and the crystals indicated general crystal quality by the X-ray rocking curve measurement. For the nondope NaCl and Pr:NaCl crystals, the transmittance spectra indicated almost more than 60% in the wavelength from 200 to 800 nm and an absorption of Ce 3+ ion was observed in the transmittance spectrum of Ce:NaCl crystal. The emission spectrum originated from Ce 3+ 5d-4f transition appeared around 300 nm in the photoluminescence spectrum and the decay time was 19.7 ns.

  12. Synthesis, Crystal and Electronic Structure of the Quaternary Magnetic EuTAl4Si2 (T = Rh and Ir) Compounds

    Energy Technology Data Exchange (ETDEWEB)

    Maurya, Arvind [Tata Institute of Fundamental Research; Thamizhavel, Arumugam [Tata Institute of Fundamental Research; Provino, Alessia [University of Genova; Pani, Marcella [University of Genova; Manfrinetti, Pietro [University of Genova; Paudyal, Durga [Ames Laboratory; Dhar, Sudesh Kumar [Tata Institute of Fundamental Research

    2014-01-22

    Single crystals of the quaternary europium compounds EuRhAl4Si2 and EuIrAl4Si2 were synthesized by using the Al–Si binary eutectic as a flux. The structure of the two quaternary compounds has been refined by single crystal X-ray diffraction. Both compounds are stoichiometric and adopt an ordered derivative of the ternary KCu4S3 structure type (tetragonal tP8, P4/mmm). The two compounds reported here represent the first example of a quaternary and truly stoichiometric 1:1:4:2 phase crystallizing with this structure type. In light of our present results, the structure of the BaMg4Si3 compound given in literature as representing a new prototype is actually isotypic with the KCu4S3 structure. Local spin density approximation including the Hubbard U parameter (LSDA + U) calculations show that Eu ions are in the divalent state, with a significant hybridization between the Eu 5d, Rh (Ir) 4d (5d), Si 3p and Al 3p states. Magnetic susceptibility measured along the [001] direction confirms the divalent nature of the Eu ions in EuRhAl4Si2 and EuIrAl4Si2, which order magnetically near 11 and 15 K, respectively.

  13. Structure and Hyperfine Interactions in Aurivillius Bi9Ti3Fe5O27 Conventionally Sintered Compound

    International Nuclear Information System (INIS)

    Mazurek, M.; Lisinska-Czekaj, A.; Surowiec, Z.; Jartych, E.; Czekaj, D.

    2011-01-01

    The structure and hyperfine interactions in the Bi 9 Ti 3 Fe 5 O 27 Aurivillius compound were studied using X-ray diffraction and Moessbauer spectroscopy. Samples were prepared by the conventional solid-state sintering method at various temperatures. An X-ray diffraction analysis proved that the sintered compounds formed single phases at temperature above 993 K. Moessbauer measurements have been carried out at room and liquid nitrogen temperatures. Room-temperature Moessbauer spectrum of the Bi 9 Ti 3 Fe 5 O 27 compound confirmed its paramagnetic properties. However, low temperature measurements revealed the additional paramagnetic phase besides the antiferromagnetic one. (authors)

  14. Dependence of the extraction capacity of neutral bidentate organophosphorus compounds on their structure: a quantum chemical study

    International Nuclear Information System (INIS)

    Sudarushkin, S.K.; Morgalyuk, V.P.; Tananaev, I.G.; Gribov, L.A.; Myasoedov, B.F.

    2006-01-01

    Correlations between the extraction capacities and molecular structures of organic phosphorus compounds (reagents for extraction of transplutonium elements from spent nuclear fuel) were studied using a quantum chemical approach. The results of calculations are in qualitative agreement with experimental data. The approach proposed can be used for analysis of the extraction properties of all classes of organic phosphorus compounds and also for prediction of the most efficient organic phosphorus extractants with preset properties [ru

  15. The determination of the crystal structures of some uranium compounds by means of x-ray and neutron diffraction

    International Nuclear Information System (INIS)

    Adrian, H.W.W.

    1977-10-01

    In industrial uranium processing or reprocessing procedures, aqueous uranyl nitrate solutions are an intermediate product. The compounds, whose structures are reported, might prove valuable as alternative crystallization products to existing methods of extracting the uranium from solution. The compounds are obtained by the addition of hydroxylammonium to the uranyl nitrate solution and are of the general formula UO 2 (NH 2 0) 2 .xH 2 0, where x can take the values zero, two, three and four. In addition a compound of the formula UO 2 (NH 2 0) 2 .2(NH 2 CH).2H 2 0 was obtained. The UO 2 (NH 2 0) compound crystallized in a monoclinic crystal form. Crystals large enough for neutron diffraction were not obtained. The structure of the UO 2 (NH 2 0) 2 .2H 2 0 could not be solved because only disordered crystalline material was available. The structure of UO 2 (NH 2 0) 2 .3H 2 0 was solved by means of room- and low-temperature neutron diffraction. The unit cell is orthorhombic. The structure of α-UO 2 (NH 2 0) 2 .4H 2 0 was investigated by means of room-temperature x-ray and room- and low-temperature neutron diffraction. The unit cell is triclinic. This compound strongly resembles the trihydrate. The UO 2 (NH 2 0) 2 .2(NH 2 0H).2H 2 0 compound gave crystals large enough for single crystal x-ray but not neutron diffraction. The unit cell is orthorhombic. The characteristic powder patterns (indexed except for the dihydrate compound) of the above compounds are reported [af

  16. Synthesis and crystal structure of new K and Rb selenido/tellurido ferrate cluster compounds

    Energy Technology Data Exchange (ETDEWEB)

    Stueble, Pirmin; Berroth, Angela; Roehr, Caroline [Freiburg Univ. (Germany). Inst. fuer Anorganische und Analytische Chemie

    2016-08-01

    In the course of a systematic study of alkali iron chalcogenido salts containing clusters [Fe{sub 4}Q{sub 8}] a series of new mixed-valent potassium and rubidium selenido and tellurido ferrates(II/III) was synthesized by carefully heating the pure elements enclosed in sample tubes under an argon atmosphere up to maximum temperatures of 800-900 C. Their crystal structures have been determined by means of single crystal X-ray diffraction. The mixed-valent Fe{sup II/III} tellurido ferrates A{sub 7}[Fe{sub 4}Te{sub 8}] form three different structure types. All structures contain tetramers of four edge sharing [FeTe{sub 4}] tetrahedra, which are connected by common edges to form only slightly distorted tetrahedral [Fe{sub 4}Te{sub 8}]{sup 7-} anions ('stella quadrangula') with a [Fe{sub 4}Te{sub 4}] cubane core. In all cases, these anions are surrounded by 26 alkali cations, which are located at the eight corners and the midpoints of the six faces and 12 edges of a cube. The three crystal structures can thus be described by three different packings of cuboid moieties: The monoclinic rubidium compound Rb{sub 7}[Fe{sub 4}Te{sub 8}] (space group C2/c, a = 2000.16(7), b = 897.79(3), c = 1768.12(6) pm, β = 117.4995(10) , Z = 4, R1 = 0.0296) is isotypic to the known cesium tellurido and sulfido ferrates Cs{sub 7}[Fe{sub 4}(S/Te){sub 8}]. Depending on the temperature, K{sub 7}[Fe{sub 4}Te{sub 8}] forms two different but closely related new structure types: The tetragonal r.t. modification (space group P4{sub 2}/nmc, a = 1222.25(14), c = 872.1(2) pm, Z = 2, R1 = 0.0583) crystallizes in a supergroup of the orthorhombic l.t. (100 K) form (space group Pbcn, a = 1715.5, b = 866.76(3), c = 1715.50(7) pm, Z = 4, R1 = 0.0160). In all structures, the cluster centered cubes are stacked to form columns along the short (∼ 870 pm) axis. These columns are themselves densely packed with 4 (both K compounds) and 6 (A = Rb) adjacent face-sharing columns. According to these

  17. Pollen source effects on growth of kernel structures and embryo chemical compounds in maize.

    Science.gov (United States)

    Tanaka, W; Mantese, A I; Maddonni, G A

    2009-08-01

    Previous studies have reported effects of pollen source on the oil concentration of maize (Zea mays) kernels through modifications to both the embryo/kernel ratio and embryo oil concentration. The present study expands upon previous analyses by addressing pollen source effects on the growth of kernel structures (i.e. pericarp, endosperm and embryo), allocation of embryo chemical constituents (i.e. oil, protein, starch and soluble sugars), and the anatomy and histology of the embryos. Maize kernels with different oil concentration were obtained from pollinations with two parental genotypes of contrasting oil concentration. The dynamics of the growth of kernel structures and allocation of embryo chemical constituents were analysed during the post-flowering period. Mature kernels were dissected to study the anatomy (embryonic axis and scutellum) and histology [cell number and cell size of the scutellums, presence of sub-cellular structures in scutellum tissue (starch granules, oil and protein bodies)] of the embryos. Plants of all crosses exhibited a similar kernel number and kernel weight. Pollen source modified neither the growth period of kernel structures, nor pericarp growth rate. By contrast, pollen source determined a trade-off between embryo and endosperm growth rates, which impacted on the embryo/kernel ratio of mature kernels. Modifications to the embryo size were mediated by scutellum cell number. Pollen source also affected (P embryo chemical compounds. Negative correlations among embryo oil concentration and those of starch (r = 0.98, P embryos with low oil concentration had an increased (P embryo/kernel ratio and allocation of embryo chemicals seems to be related to the early established sink strength (i.e. sink size and sink activity) of the embryos.

  18. Evolution of electronic structure in highly charge doped MoS2 compounds

    Science.gov (United States)

    Bin Subhan, Mohammed; Watson, Matthew; Liu, Zhongkai; Walters, Andrew; Hoesch, Moritz; Howard, Chris; Diamond I05 beamline Collaboration

    Transition-metal dichalcogenides (TMDCs) are a group of layered materials that exhibit a rich array of electronic ground states including semiconductivity, metallicity, superconductivity and charge density waves. In recent years, 2D TMDCs have attracted considerable attention due to their unique properties and potential applications in optoelectronics. It has been shown that the charge carrier density in few layer MoS2 can be tunably increased via electrostatic gating. At high levels of doping, MoS2 exhibits superconductivity with a dome-like dependence of Tc on doping analogous to that found in the cuprate superconductors. High doping can also be achieved via intercalation of alkali metals in bulk MoS2. The origin of this superconductivity is not yet fully understood with predictions ranging from exotic pairing mechanisms in bulk systems to Ising superconductivity in single layers. Despite these interesting properties, there has been limited research to date on the electronic structure of these doped compounds. Here we present our work on alkali metal intercalated MoS2 using the low temperature metal ammonia solution method. Using X-ray diffraction, Raman spectroscopy and ARPES measurements we will discuss the physical and electronic structure of these materials. EPSRC, Diamond Light Source.

  19. Synthesis and ferroelectric properties of rare earth compounds with tungsten bronze-type structure

    Energy Technology Data Exchange (ETDEWEB)

    Bouziane, M., E-mail: bouzianemeryem@yahoo.fr [Laboratoire de Chimie du Solide Appliquee, Faculte des Sciences, Avenue Ibn Batouta, BP 1014, Rabat (Morocco); Taibi, M. [Laboratoire de Physico-Chimie des Materiaux, LAF 502, Ecole Normale Superieure, BP 5118, Rabat (Morocco); Boukhari, A. [Laboratoire de Chimie du Solide Appliquee, Faculte des Sciences, Avenue Ibn Batouta, BP 1014, Rabat (Morocco)

    2011-10-03

    Highlights: {center_dot} Polycrystalline materials with the tungsten bronze-type structure have been synthesized and characterized. {center_dot} Effect of the incorporation of rare earth ions and paramagnetic cations (Fe{sup 3+}) into a matrix ferroelectrically active was studied. {center_dot} Ferroelectric transition is pronounced by a large thermal hysteresis during the heating and cooling cycles. {center_dot} Phase transitions around T{sub c} were confirmed by differential scanning calorimetry (DSC) measurements. - Abstract: Polycrystalline materials with a general formula Pb{sub 2}Na{sub 0.8}R{sub 0.2}Nb{sub 4.8}Fe{sub 0.2}O{sub 15} (R = Dy, Eu, Sm, Nd, La) have been synthesized, in air by a high temperature solid state reaction method. X-ray diffraction study, at room temperature, revealed that they crystallize in the tungsten bronze-type structure. Dielectric properties were performed, in the temperature range 25-500 deg. C, at three different frequencies 10, 100 and 1000 kHz. The ferroelectric transition is pronounced by a large thermal hysteresis during the heating and cooling cycles. The determined Curie temperature values T{sub c} were discussed as a function of rare earth size. Phase transitions around T{sub c} for the investigated compounds were confirmed by differential scanning calorimetry (DSC) measurements.

  20. Structural Fluctuation and Thermophysical Properties of Molten II-VI Compounds

    Science.gov (United States)

    2003-01-01

    The objectives of the project is to conduct ground-based experimental and theoretical research on the structural fluctuations and thermophysical properties of molten II-VI compounds to enhance the basic understanding of the existing flight experiments in microgravity materials science programs and to study the fundamental heterophase fluctuations phenomena in these melts by: 1) Conducting neutron scattering analysis and measuring quantitatively the relevant thermophysical properties of the II-VI melts such as viscosity, electrical conductivity, thermal diffusivity and density as well as the relaxation characteristics of these properties to advance the understanding of the structural properties and the relaxation phenomena in these melts and 2) Performing theoretical analyses on the melt systems to interpret the experimental results. All the facilities required for the experimental measurements have been procured, installed and tested. A relaxation phenomenon, which shows a slow drift of the measured thermal conductivity toward the equilibrium value after cooling of the sample, was observed for the first time. An apparatus based on the transient torque induced by a rotating magnetic field has been developed to determine the viscosity and electrical conductivity of semiconducting liquids. Viscosity measurements on molten tellurium showed similar relaxation behavior as the measured diffusivity. Neutron scattering experiments were performed on the HgTe and HgZnTe melts and the results on pair distribution showed better resolution than previous reported.

  1. Application of the crystalline structure determination method by X-ray diffraction to natural products and organic compounds

    International Nuclear Information System (INIS)

    Vencato, I.

    1984-01-01

    The structures of two natural compounds, a synthetic phosphate and a copper complexe were determined and the structure of another copper complex was refined. The reflection intensities were measured with a CAD-4 automatic diffractometer. The structures were solved by direct methods using either MULTAN-80 or the Patterson function and were refined by the least squares method, with a full matrix. (E.G.) [pt

  2. Structure and Biosynthesis of Branched Wax Compounds on Wild Type and Wax Biosynthesis Mutants of Arabidopsis thaliana.

    Science.gov (United States)

    Busta, Lucas; Jetter, Reinhard

    2017-06-01

    The cuticle is a waxy composite that protects the aerial organs of land plans from non-stomatal water loss. The chemical make-up of the cuticular wax mixture plays a central role in defining the water barrier, but structure-function relationships have not been established so far, in part due to gaps in our understanding of wax structures and biosynthesis. While wax compounds with saturated, linear hydrocarbon tails have been investigated in detail, very little is known about compounds with modified aliphatic tails, which comprise substantial portions of some plant wax mixtures. This study aimed to investigate the structures, abundances and biosynthesis of branched compounds on the species for which wax biosynthesis is best understood: Arabidopsis thaliana. Microscale derivatization, mass spectral interpretation and organic synthesis identified homologous series of iso-alkanes and iso-alcohols on flowers and leaves, respectively. These comprised approximately 10-15% of wild type wax mixtures. The abundances of both branched wax constituents and accompanying unbranched compounds were reduced on the cer6, cer3 and cer1 mutants but not cer4, indicating that branched compounds are in part synthesized by the same machinery as unbranched compounds. In contrast, the abundances of unbranched, but not branched, wax constituents were reduced on the cer2 and cer26 mutants, suggesting that the pathways to both types of compounds deviate in later steps of chain elongation. Finally, the abundances of branched, but not unbranched, wax compounds were reduced on the cer16 mutant, and the (uncharacterized) CER16 protein may therefore be controlling the relative abundances of iso-alkanes and iso-alcohols on Arabidopsis surfaces. © The Author 2017. Published by Oxford University Press on behalf of Japanese Society of Plant Physiologists. All rights reserved. For permissions, please email: journals.permissions@oup.com.

  3. Atom-type-based AI topological descriptors: application in structure-boiling point correlations of oxo organic compounds.

    Science.gov (United States)

    Ren, Biye

    2003-01-01

    Structure-boiling point relationships are studied for a series of oxo organic compounds by means of multiple linear regression (MLR) analysis. Excellent MLR models based on the recently introduced Xu index and the atom-type-based AI indices are obtained for the two subsets containing respectively 77 ethers and 107 carbonyl compounds and a combined set of 184 oxo compounds. The best models are tested using the leave-one-out cross-validation and an external test set, respectively. The MLR model produces a correlation coefficient of r = 0.9977 and a standard error of s = 3.99 degrees C for the training set of 184 compounds, and r(cv) = 0.9974 and s(cv) = 4.16 degrees C for the cross-validation set, and r(pred) = 0.9949 and s(pred) = 4.38 degrees C for the prediction set of 21 compounds. For the two subsets containing respectively 77 ethers and 107 carbonyl compounds, the quality of the models is further improved. The standard errors are reduced to 3.30 and 3.02 degrees C, respectively. Furthermore, the results obtained from this study indicate that the boiling points of the studied oxo compound dominantly depend on molecular size and also depend on individual atom types, especially oxygen heteroatoms in molecules due to strong polar interactions between molecules. These excellent structure-boiling point models not only provide profound insights into the role of structural features in a molecule but also illustrate the usefulness of these indices in QSPR/QSAR modeling of complex compounds.

  4. Phase equilibria and crystalline structure of compounds in the Lu-Al and Lu-Cu-Al systems

    International Nuclear Information System (INIS)

    Kuz'ma, Yu.B.; Stel'makhovich, B.M.; Galamushka, L.I.

    1992-01-01

    Phase equilibria and crystal structure of compounds in Lu-Al and Lu-Cu-Al systems were studied. Existence of Lu 2 Al compound having the structure of the PbCl 2 type is ascertained. Diagram of phase equilibria of Lu-Cu-Al system at 870 K is plotted. Compounds Lu 2 (Cu,Al) 17 (the Th 2 Zn 17 type structure), Lu(Cu,Al) 5 (CaCu 5 type structure), Lu 6 (Cu,Al) 23 (Th 6 Mn 23 type structure) and ∼ LuCuAl 2 have been prepared for the first time. Investigation of component interaction in Lu-Cu-Al system shows that the system is similar to previously studied systems Dy-Cu-Al and Er-Cu-Al. The main difference consists in the absence of LuCuAl 3 compound with rhombic structure of the CeNi 2+x Sb 2-x type in the system investigated

  5. Streamlined structure elucidation of an unknown compound in a pigment formulation.

    Science.gov (United States)

    Yüce, Imanuel; Morlock, Gertrud E

    2016-10-21

    A fast and reliable quality control is important for ink manufacturers to ensure a constant production grade of mixtures and chemical formulations, and unknown components attract their attention. Structure elucidating techniques seem time-consuming in combination with column-based methods, but especially the low solubility of pigment formulations is challenging the analysis. In contrast, layer chromatography is more tolerant with regard to pigment particles. One PLC plate for NMR and FTIR analyses and one HPTLC plate for recording of high resolution mass spectra, MS/MS spectra and for gathering information on polarity and spectral properties were needed to characterize a structure, exemplarily shown for an unknown component in pigment Red 57:1 to be 3-hydroxy-2-naphtoic acid. A preparative layer chromatography (PLC) workflow was developed that used an Automated Multiple Development 2 (AMD 2) system. The 0.5-mm PLC plate could still be operated in the AMD 2 system and allowed a smooth switch from the analytical to the preparative gradient separation. Through automated gradient development and the resulting focusing of bands, the sharpness of the PLC bands was improved. For NMR, the necessary high load of the target compound on the PLC plate was achieved via a selective solvent extraction that discriminated the polar sample matrix and thus increased the application volume of the extract that could maximally be applied without overloading. By doing so, the yield for NMR analysis was improved by a factor of 9. The effectivity gain through a simple, but thoroughly chosen extraction solvent is often overlooked, and for educational purpose, it was clearly illustrated and demonstrated by an extended solvent screening. Thus, PLC using an automated gradient development after a selective extraction was proven to be a new powerful combination for structural elucidation by NMR. Copyright © 2016 Elsevier B.V. All rights reserved.

  6. The atomic structure of low-index surfaces of the intermetallic compound InPd

    Energy Technology Data Exchange (ETDEWEB)

    McGuirk, G. M.; Ledieu, J.; Gaudry, É.; Weerd, M.-C.; Fournée, V. de, E-mail: vincent.fournee@univ-lorraine.fr [Institut Jean Lamour (UMR 7198 CNRS-Université de Lorraine), Parc de Saurupt, F-54011 Nancy Cedex (France); Hahne, M.; Gille, P. [Department of Earth and Environmental Sciences, Crystallography Section, Ludwig-Maximilians-Universität München, Theresienstrasse 41, D-80333 München (Germany); Ivarsson, D. C. A.; Armbrüster, M. [Faculty of Natural Sciences, Institute of Chemistry, Materials for Innovative Energy Concepts, Technische Universität Chemnitz, D-09107 Chemnitz (Germany); Ardini, J.; Held, G. [Department of Chemistry, University of Reading, Reading RG6 6AD (United Kingdom); Diamond Light Source Ltd, Didcot OX11 0DE (United Kingdom); Maccherozzi, F. [Diamond Light Source Ltd, Didcot OX11 0DE (United Kingdom); Bayer, A. [Lehrstuhl für Physikalische Chemie II, Universität Erlangen-Nürnberg, Egerlandstraße 3, D-91058 Erlangen (Germany); Lowe, M. [Surface Science Research Centre and Department of Physics, The University of Liverpool, Liverpool L69 3BX (United Kingdom); Pussi, K. [Department of Mathematics and Physics, Lappeenranta University of Technology, P.O. Box 20, FIN-53851 Lappeenranta (Finland); Diehl, R. D. [Department of Physics, Penn State University, University Park, Pennsylvania 16802 (United States)

    2015-08-21

    The intermetallic compound InPd (CsCl type of crystal structure with a broad compositional range) is considered as a candidate catalyst for the steam reforming of methanol. Single crystals of this phase have been grown to study the structure of its three low-index surfaces under ultra-high vacuum conditions, using low energy electron diffraction (LEED), X-ray photoemission spectroscopy (XPS), and scanning tunneling microscopy (STM). During surface preparation, preferential sputtering leads to a depletion of In within the top few layers for all three surfaces. The near-surface regions remain slightly Pd-rich until annealing to ∼580 K. A transition occurs between 580 and 660 K where In segregates towards the surface and the near-surface regions become slightly In-rich above ∼660 K. This transition is accompanied by a sharpening of LEED patterns and formation of flat step-terrace morphology, as observed by STM. Several superstructures have been identified for the different surfaces associated with this process. Annealing to higher temperatures (≥750 K) leads to faceting via thermal etching as shown for the (110) surface, with a bulk In composition close to the In-rich limit of the existence domain of the cubic phase. The Pd-rich InPd(111) is found to be consistent with a Pd-terminated bulk truncation model as shown by dynamical LEED analysis while, after annealing at higher temperature, the In-rich InPd(111) is consistent with an In-terminated bulk truncation, in agreement with density functional theory (DFT) calculations of the relative surface energies. More complex surface structures are observed for the (100) surface. Additionally, individual grains of a polycrystalline sample are characterized by micro-spot XPS and LEED as well as low-energy electron microscopy. Results from both individual grains and “global” measurements are interpreted based on comparison to our single crystals findings, DFT calculations and previous literature.

  7. Structure and Potential Cellular Targets of HAMLET-like Anti-Cancer Compounds made from Milk Components.

    Science.gov (United States)

    Rath, Emma M; Duff, Anthony P; Håkansson, Anders P; Vacher, Catherine S; Liu, Guo Jun; Knott, Robert B; Church, William Bret

    2015-01-01

    The HAMLET family of compounds (Human Alpha-lactalbumin Made Lethal to Tumours) was discovered during studies on the properties of human milk, and is a class of protein-lipid complexes having broad spectrum anti-cancer, and some specific anti-bacterial properties. The structure of HAMLET-like compounds consists of an aggregation of partially unfolded protein making up the majority of the compound's mass, with fatty acid molecules bound in the hydrophobic core. This is a novel protein-lipid structure and has only recently been derived by small-angle X-ray scattering analysis. The structure is the basis of a novel cytotoxicity mechanism responsible for anti-cancer activity to all of the around 50 different cancer cell types for which the HAMLET family has been trialled. Multiple cytotoxic mechanisms have been hypothesised for the HAMLET-like compounds, but it is not yet clear which of those are the initiating cytotoxic mechanism(s) and which are subsequent activities triggered by the initiating mechanism(s). In addition to the studies into the structure of these compounds, this review presents the state of knowledge of the anti-cancer aspects of HAMLET-like compounds, the HAMLET-induced cytotoxic activities to cancer and non-cancer cells, and the several prospective cell membrane and intracellular targets of the HAMLET family. The emerging picture is that HAMLET-like compounds initiate their cytotoxic effects on what may be a cancer-specific target in the cell membrane that has yet to be identified. This article is open to POST-PUBLICATION REVIEW. Registered readers (see "For Readers") may comment by clicking on ABSTRACT on the issue's contents page.

  8. Structural phase transition and elastic properties of AnAs (An= Th, U, Np, Pu) compounds at high pressure

    International Nuclear Information System (INIS)

    Aynyas, Mahendra; Arya, B.S.; Srivastava, Vipul; Sanyal, Sankar P.

    2006-01-01

    The high pressure behavior and pressure induced structural phase transition of mono arsenides (AnAs; An = Th, U, Np, Pu) have been investigated by using a three body interaction potential (TBI). This method has been found quite satisfactory in the case of other Rare-Earth compounds. The calculated compression curves of mono-arsenides obtained so have been compared with high pressure X-ray diffraction work. The theoretically predicted phase transition pressure and other structural properties for these compounds agree reasonably well with the measured values. (author)

  9. Effect of Acacia Gum, NaCl, and Sucrose on Physical Properties of Lotus Stem Starch

    Science.gov (United States)

    Gill, Balmeet Singh

    2014-01-01

    Consumer preferences in east Asian part of the world pave the way for consumption of lotus stem starch (LSS) in preparations such as breakfast meals, fast foods, and traditional confectioneries. The present study envisaged the investigation and optimization of additives, that is, acacia gum, sodium chloride (NaCl), and sucrose, on water absorption (WA), water absorption index (WAI), and water solubility index (WSI) of LSS employing response surface methodology (RSM). Acacia gum resulted in increased water uptake and swelling of starch; however, NaCl reduced the swelling power of starch by making water unavailable to starch and also due to starch-ion electrostatic interaction. Sucrose restricted the water absorption by binding free water and decreased amylose leaching by building bridges with starch chains and thus forming rigid structure. PMID:26904639

  10. Effects of dilute aqueous NaCl solution on caffeine aggregation

    Energy Technology Data Exchange (ETDEWEB)

    Sharma, Bhanita; Paul, Sandip, E-mail: sandipp@iitg.ernet.in [Department of Chemistry, Indian Institute of Technology, Guwahati 781039, Assam (India)

    2013-11-21

    The effect of salt concentration on association properties of caffeine molecule was investigated by employing molecular dynamics simulations in isothermal-isobaric ensemble of eight caffeine molecules in pure water and three different salt (NaCl) concentrations, at 300 K temperature and 1 atm pressure. The concentration of caffeine was taken almost at the solubility limit. With increasing salt concentration, we observe enhancement of first peak height and appearance of a second peak in the caffeine-caffeine distribution function. Furthermore, our calculated solvent accessible area values and cluster structure analyses suggest formation of higher order caffeine cluster on addition of salt. The calculated hydrogen bond properties reveal that there is a modest decrease in the average number of water-caffeine hydrogen bonds on addition of NaCl salt. Also observed are: (i) decrease in probability of salt contact ion pair as well as decrease in the solvent separated ion pair formation with increasing salt concentration, (ii) a modest second shell collapse in the water structure, and (iii) dehydration of hydrophobic atomic sites of caffeine on addition of NaCl.

  11. Effects of dilute aqueous NaCl solution on caffeine aggregation

    International Nuclear Information System (INIS)

    Sharma, Bhanita; Paul, Sandip

    2013-01-01

    The effect of salt concentration on association properties of caffeine molecule was investigated by employing molecular dynamics simulations in isothermal-isobaric ensemble of eight caffeine molecules in pure water and three different salt (NaCl) concentrations, at 300 K temperature and 1 atm pressure. The concentration of caffeine was taken almost at the solubility limit. With increasing salt concentration, we observe enhancement of first peak height and appearance of a second peak in the caffeine-caffeine distribution function. Furthermore, our calculated solvent accessible area values and cluster structure analyses suggest formation of higher order caffeine cluster on addition of salt. The calculated hydrogen bond properties reveal that there is a modest decrease in the average number of water-caffeine hydrogen bonds on addition of NaCl salt. Also observed are: (i) decrease in probability of salt contact ion pair as well as decrease in the solvent separated ion pair formation with increasing salt concentration, (ii) a modest second shell collapse in the water structure, and (iii) dehydration of hydrophobic atomic sites of caffeine on addition of NaCl

  12. Interactions of the Calcite {10.4} Surface with Organic Compounds: Structure and Behaviour at Mineral – Organic Interfaces

    DEFF Research Database (Denmark)

    Hakim, S. S.; Olsson, M. H. M.; Sørensen, H. O.

    2017-01-01

    The structure and the strength of organic compound adsorption on mineral surfaces are of interest for a number of industrial and environmental applications, oil recovery, CO2 storage and contamination remediation. Biomineralised calcite plays an essential role in the function of many organisms...... that control crystal growth with organic macromolecules. Carbonate rocks, composed almost exclusively of calcite, host drinking water aquifers and oil reservoirs. In this study, we examined the ordering behaviour of several organic compounds and the thickness of the adsorbed layers formed on calcite {10...... monolayers. The results of this work indicate that adhered organic compounds from the surrounding environment can affect the surface behaviour, depending on properties of the organic compound....

  13. NaCl samples for optical luminescence dosimetry

    International Nuclear Information System (INIS)

    Catli, S.

    2005-01-01

    Optically stimulated luminescence (OSL) have been used broadly for luminescence dosimetry and dating. In many cases, it has been pointed out that the decay of the OSL do not generally behave according to a simple exponential function. In this study the Infra-red stimulated luminescence (IRSL) intensity from NaCl samples were experimentally measured. The decay curves for this sample were fitted to some functions and it is in good agreement with the function y = α + b exp(-cx). The IRSL decay curves from NaCl using different β-doses have been obtained and investigated their dose response

  14. Effect of the partial NaCl substitution by other chloride salts on the volatile profile during the ripening of dry-cured lacón

    Energy Technology Data Exchange (ETDEWEB)

    Dominguez, R.; Munekata, P.E.; Cittadini, A.; Lorenzo, J.M.

    2016-07-01

    The influence of three salting treatments (treatment II: 50% NaCl-50% KCl; III: 45% NaCl-25% KCl-20% CaCl2-10% MgCl2; IV: 30% NaCl-50% KCl-15% CaCl2-5% MgCl2) on the formation of volatile compounds throughout the process was studied and compared to those of a control “lacón” (treatment I: 100% NaCl). There was an intense formation of volatile compounds throughout the processing, particularly during the dry-ripening stage. The most abundant chemical family in all the formulations, in the final product was hydrocarbons followed by aldehydes. The total volatile compound release was more intense in the control “lacóns” (1164 AU×106 ·g–1dry matter) than in “lacóns” from formulations II, III and IV (817–891 AU×106 ·g−1dry matter). The “lacóns” from formulation I showed the highest amounts of aldehydes. The “lacóns” from formulations I and II presented the highest amounts of hydrocarbons. The main conclusion is that the replacement of NaCl produces changes in the volatile profile and could be affect the aroma of “lacón”. (Author)

  15. Insight into the structural, electronic, elastic and optical properties of the alkali hydride compounds, XH (X = Rb and Cs)

    Science.gov (United States)

    Jaradat, Raed; Abu-Jafar, Mohammed; Abdelraziq, Issam; Mousa, Ahmad; Ouahrani, Tarik; Khenata, Rabah

    2018-04-01

    The equilibrium structural parameters, electronic and optical properties of the alkali hydrides RbH and CsH compounds in rock-salt (RS) and cesium chloride (CsCl) structures have been studied using the full-potential linearized augmented plane-wave (FP-LAPW) method. Wu and Cohen generalized gradient approximation (WC-GGA) was used for the exchange-correlation potential to compute the equilibrium structural parameters, such as the lattice constant (a0), the bulk modulus (B) and bulk modulus first order pressure derivative (B'). In addition to the WC-GGA, the modified Becke Johnson (mBJ) scheme has been also used to overcome the underestimation of the band gap energies. RbH and CsH compounds are found to be semiconductors (wide energy-band gap) using the WC-GGA method, while they are insulators using the mBJ-GGA method. Elastic constants, mechanical and thermodynamic properties were obtained by using the IRelast package. RbH and CsH compounds at ambient pressure are mechanically stable in RS and CsCl structures; they satisfy the Born mechanical stability criteria. Elastic constants (Cij), bulk modulus (B), shear modulus (S) and Debye temperatures (θD) of RbH and CsH compounds decrease as the alkali radius increases. The RS structure of these compounds at ambient conditions is mechanically stronger than CsCl structure. RbH and CsH in RS and CsCl structures are suitable as dielectric compounds. The wide direct energy band gap for these compounds make them promising compounds for optoelectronic UV device applications. Both RbH and CsH have a wide absorption region, on the other hand RbH absorption is very huge compared to the CsH absorption, RbH is an excellent absorbent material, maximum absorption regions are located in the middle ultraviolet (MUV) region and far ultraviolet (FUV) region. The absorption coefficient α (w), imaginary part of the dielectric constant ɛ2(w) and the extinction coefficient k(w) vary in the same way. The present calculated results are in

  16. Correlation between the structure and biological activity studies of supramolecular coordination azodye compounds

    Directory of Open Access Journals (Sweden)

    M.I. Abou-Dobara

    2017-02-01

    Full Text Available A series of novel bidentate azodye quinoline ligands were synthesized with various p-aromatic amines like p-(OCH3, CH3, H, Cl and NO2. Novel azodye (HLn and complexes [Cu(II/Ni(II] of these ligands have been characterized on the basis of elemental analysis, molar conductance and magnetic measurements, infrared and electronic spectral studies. Suitable structures have been proposed for these complexes. The synthesized ligands and their metal complexes were screened for their antimicrobial activity against four local bacterial species, two Gram positive bacteria (Bacillus cereus and Staphylococcus aureus and two Gram negative bacteria (Escherichia coli and Klebsiella pneumoniae as well as against four local fungal species; namely Aspergillus niger, Alternaria alternata, Penicillium italicum and Fusarium oxysporium. The tested compounds have good antibacterial activity against B. cereus, E. coli and K. pneumoniae. Very low effect was detected against S. aureus and F. oxysporium. We found that the results of antifungal activity of HLn revealed that the complexes are more toxic than ligands against fungi due to the transition metal involved in the coordination. Also Cu2+ complexes are more active than Ni2+ complexes against B. cereus, E. coli and K. pneumoniae. The size of the clear zone was in the following order p-(OCH3 < CH3 < H < Cl < NO2 as expected from Hammett’s constants σR.

  17. Structural and microstructural characterization of Co-hydrotalcite-like compounds by X-ray diffraction

    Energy Technology Data Exchange (ETDEWEB)

    Martinez-Lozano, G. [Instituto Politecnico Nacional, ESFM, Av. IPN s/n, Edif. 9, UPALM, Mexico, D.F. 07738 (Mexico); Hesiquio-Garduno, M. [Instituto Politecnico Nacional, ESFM, Av. IPN s/n, Edif. 9, UPALM, Mexico, D.F. 07738 (Mexico)]. E-mail: miguelhg@esfm.ipn.mx; Zeifert, B. [Instituto Politecnico Nacional, ESIQIE, Av. IPN s/n, Edif. 7, UPALM, Mexico, D.F. 07738 (Mexico)]. E-mail: bzeifert@yahoo.com; Salmones, J. [Instituto Politecnico Nacional, ESIQIE, Av. IPN s/n, Edif. 7, UPALM, Mexico, D.F. 07738 (Mexico)]. E-mail: jose_salmones@yahoo.com.mx

    2007-05-31

    Co-hydrotalcite-like compounds (Co-HTlcs) were synthesized by coprecipitation technique from Mg(NO{sub 3}){sub 2}.6H{sub 2}O, Al(NO{sub 3}){sub 3}.9H{sub 2}O and Co(NO{sub 3}){sub 2}.6H{sub 2}O, with a constant molar ratio Mg/Al of 1.6 and a variable molar ratio Co/Mg from 0.01 to 0.1 (controlling the pH around 10). X-ray diffraction was used to evaluate structural (lattice parameters) and microstructural (crystallite size and microstrain) parameters of the samples. Lattice parameters were calculated from (0 0 3) (0 0 6) (1 1 0) and (1 1 3) reflections by the least squares method, changes on a and c lattice parameters are discussed and related to Co/Mg ratio. The microstructural parameters were analyzed using two approaches: (a) analytical methods with the Voigt method and the two stages approach and (b) graphical methods using a modified Williamson-Hall plot with Lorentzian, Gaussian and Lorentzian-Gaussian variants. It was found that increasing the Co content, the morphology of crystallites tends to be plate-like and it was observed that the crystallite size increases, while the microstrain values decrease. This behavior is related to an improvement of crystal perfection, due to addition of cobalt.

  18. Structural and microstructural characterization of Co-hydrotalcite-like compounds by X-ray diffraction

    International Nuclear Information System (INIS)

    Martinez-Lozano, G.; Hesiquio-Garduno, M.; Zeifert, B.; Salmones, J.

    2007-01-01

    Co-hydrotalcite-like compounds (Co-HTlcs) were synthesized by coprecipitation technique from Mg(NO 3 ) 2 .6H 2 O, Al(NO 3 ) 3 .9H 2 O and Co(NO 3 ) 2 .6H 2 O, with a constant molar ratio Mg/Al of 1.6 and a variable molar ratio Co/Mg from 0.01 to 0.1 (controlling the pH around 10). X-ray diffraction was used to evaluate structural (lattice parameters) and microstructural (crystallite size and microstrain) parameters of the samples. Lattice parameters were calculated from (0 0 3) (0 0 6) (1 1 0) and (1 1 3) reflections by the least squares method, changes on a and c lattice parameters are discussed and related to Co/Mg ratio. The microstructural parameters were analyzed using two approaches: (a) analytical methods with the Voigt method and the two stages approach and (b) graphical methods using a modified Williamson-Hall plot with Lorentzian, Gaussian and Lorentzian-Gaussian variants. It was found that increasing the Co content, the morphology of crystallites tends to be plate-like and it was observed that the crystallite size increases, while the microstrain values decrease. This behavior is related to an improvement of crystal perfection, due to addition of cobalt

  19. Multivariate analysis of chromatographic retention data as a supplementary means for grouping structurally related compounds.

    Science.gov (United States)

    Fasoula, S; Zisi, Ch; Sampsonidis, I; Virgiliou, Ch; Theodoridis, G; Gika, H; Nikitas, P; Pappa-Louisi, A

    2015-03-27

    In the present study a series of 45 metabolite standards belonging to four chemically similar metabolite classes (sugars, amino acids, nucleosides and nucleobases, and amines) was subjected to LC analysis on three HILIC columns under 21 different gradient conditions with the aim to explore whether the retention properties of these analytes are determined from the chemical group they belong. Two multivariate techniques, principal component analysis (PCA) and discriminant analysis (DA), were used for statistical evaluation of the chromatographic data and extraction similarities between chemically related compounds. The total variance explained by the first two principal components of PCA was found to be about 98%, whereas both statistical analyses indicated that all analytes are successfully grouped in four clusters of chemical structure based on the retention obtained in four or at least three chromatographic runs, which, however should be performed on two different HILIC columns. Moreover, leave-one-out cross-validation of the above retention data set showed that the chemical group in which an analyte belongs can be 95.6% correctly predicted when the analyte is subjected to LC analysis under the same four or three experimental conditions as the all set of analytes was run beforehand. That, in turn, may assist with disambiguation of analyte identification in complex biological extracts. Copyright © 2015 Elsevier B.V. All rights reserved.

  20. A Study on Magnetic Decoupling of Compound-Structure Permanent-Magnet Motor for HEVs Application

    Directory of Open Access Journals (Sweden)

    Qiwei Xu

    2016-10-01

    Full Text Available The compound-structure permanent-magnet (CSPM motor is used for an electrical continuously-variable transmission (E-CVT in a hybrid electric vehicle (HEV. It can make the internal combustion engine (ICE independent of the road loads and run in the high efficiency area to improve the fuel economy and reduce the emissions. This paper studies the magnetic coupling of a new type of CSPM motor used in HEVs. Firstly, through the analysis of the parameter matching with CSPM in the HEV, we receive the same dynamic properties’ design parameters between the CSPM motor and the THS (Toyota Hybrid System of the Toyota Prius. Next, we establish the equivalent magnetic circuit model of the overall and the secondary model considering the tangential and radial flux distribution in the outer rotor of the CSPM motor. Based on these two models, we explore the internal magnetic coupling rule of the CSPM motor. Finally, finite element method analysis in 2D-ansoft is used to analyze the magnetic field distribution of the CSPM motor in different operation modes. By the result of the finite element method analysis, the internal magnetic decoupling scheme is put forward, laying the theoretical foundation for the further application of the CSPM motor in HEVs.

  1. Fraction of a dose absorbed estimation for structurally diverse low solubility compounds.

    Science.gov (United States)

    Sugano, Kiyohiko

    2011-02-28

    The purpose of the present study was to investigate the prediction accuracy of the fully mechanistic gastrointestinal unified theoretical (GUT) framework for in vivo oral absorption of low solubility drugs. Solubility in biorelevant media, molecular weight, logP(oct), pK(a), Caco-2 permeability, dose and particle size were used as the input parameters. To neglect the effect of the low stomach pH on dissolution of a drug, the fraction of a dose absorbed (Fa%) of undissociable and free acids were used. In addition, Fa% of free base drugs with the high pH stomach was also included to increase the number of model drugs. In total twenty nine structurally diverse compounds were used as the model drugs. Fa% data at several doses and particle sizes in humans and dogs were collated from the literature (total 110 Fa% data). In approximately 80% cases, the prediction error was within 2 fold, suggesting that the GUT framework has practical predictability for drug discovery, but not for drug development. The GUT framework appropriately captured the dose and particle size dependency of Fa% as the particle drifting effect was taken into account. It should be noted that the present validation results cannot be applied for salt form cases and other special formulations such as solid dispersions and emulsion formulations. Copyright © 2010 Elsevier B.V. All rights reserved.

  2. Magnetic structure of the YbMn2SbBi compound

    International Nuclear Information System (INIS)

    Morozkin, A.V.; Manfrinetti, P.

    2011-01-01

    Graphical abstract: Display Omitted Research highlights: → A neutron diffraction investigation in zero applied field of La 2 O 2 S-type YbMn 2 SbBi shows antiferromagnetic ordering below 138(3) K and ferrimagnetic ordering below 112(3) K. → Between 138 and 112 K, the magnetic structure of YbMn 2 SbBi consists of antiferromagnetically coupled ab-plane magnetic moments of the manganese atoms (D 1d magnetic point group). → Below 112(3) K, the magnetic structure of YbMn 2 SbBi becames the sum antiferromagnetic component with D 1d magnetic point group and ferromagnetic one with C 2 magnetic point group. → The magnitude of Yb and Mn magnetic moments in YbMn 2 SbBi at 2 K (M Yb = 3.6(2) μ B , M Mn = 3.5(2) μ B ) correspond to the trivalent state of the Yb ions and tetravalent state of the Mn ions. - Abstract: A neutron diffraction investigation has been carried out on the trigonal La 2 O 2 S-type (hP5, space group P3-bar ml, No. 164; also CaAl 2 Si 2 -type) YbMn 2 SbBi intermetallic compound. The YbMn 2 SbBi presents antiferromagnetic ordering below 138(3) K and ferrimagnetic ordering below 112(3) K. Between 138 and 112 K, the magnetic structure of YbMn 2 SbBi consists of antiferromagnetically coupled ab-plane magnetic moments of the manganese atoms (D 1d magnetic point group). Below 112(3) K, the ferromagnetic components of Yb and Mn begin to develop, and the magnetic structure of YbMn 2 SbBi becames the sum antiferromagnetic component with D 1d magnetic point group and ferromagnetic one with C 2 magnetic point group. The magnitude of Yb and Mn magnetic moments in YbMn 2 SbBi at 2 K (M Yb = 3.6(2) μ B , M Mn = 3.5(2) μ B ) correspond to the trivalent state of the Yb ions and tetravalent state of the Mn ions.

  3. Electronic structure and magnetic properties of the ThCo4B compound

    International Nuclear Information System (INIS)

    Benea, D.; Pop, V.; Isnard, O.

    2008-01-01

    Detailed theoretical investigations of the electronic and magnetic properties of the newly discovered ThCo 4 B compound have been performed. The influence of the local environment on the magnitude of the Co magnetic moments is discussed by comparing the magnetic and electronic properties in the ThCo 4 B, YCo 4 B and ThCo 5 systems. All theoretical investigations of the electronic and magnetic properties have been done using the Korringa-Kohn-Rostoker (KKR) band-structure method in the ferromagnetic state. Very good agreement of the calculated and the experimental magnetic moments is obtained. Larger exchange-splitting is observed on the 2c site which carries by far the largest magnetic moment. Comparison of the band structure calculation for ThCo 5 and ThCo 4 B reveals that the presence of boron in the Co 6i site environment induces a broadening of the electronic bands as well as a significant reduction of the exchange-splitting and a diminution of the DOS at the Fermi level. These differences are attributed to the hybridization of the boron electronic states to the cobalt 3d ones. The calculated magnetic moment is 1.94μ B /formula unit. A large difference on the magnetic moment magnitude of the two Co sites is observed since 1.30 and 0.27μ B /atom are calculated for the 2c and 6i sites, respectively. The orbital contribution is found to differ by almost an order of magnitude on both cobalt sites. The Co magnetic moment is much smaller in the ThCo 4 B than in the YCo 4 B or RCo 4 B (where R is a rare earth) isotypes evidencing the major role played by the Th-Co bands on the electronic properties

  4. Exploration of stable compounds, crystal structures, and superconductivity in the Be-H system

    Directory of Open Access Journals (Sweden)

    Shuyin Yu

    2014-10-01

    Full Text Available Using first-principles variable-composition evolutionary methodology, we explored the high-pressure structures of beryllium hydrides between 0 and 400 GPa. We found that BeH2 remains the only stable compound in this pressure range. The pressure-induced transformations are predicted as I b a m → P 3 ̄ m 1 → R 3 ̄ m → C m c m → P 4 / n m m , which occur at 24, 139, 204 and 349 GPa, respectively. P 3 ̄ m 1 and R 3 ̄ m structures are layered polytypes based on close packings of H atoms with Be atoms filling all octahedral voids in alternating layers. Cmcm and P4/nmm contain two-dimensional triangular networks with each layer forming a kinked slab in the ab-plane. P 3 ̄ m 1 and R 3 ̄ m are semiconductors while Cmcm and P4/nmm are metallic. We have explored superconductivity of both metal phases, and found large electron-phonon coupling parameters of λ = 0.63 for Cmcm with a Tc of 32.1-44.1 K at 250 GPa and λ = 0.65 for P4/nmm with a Tc of 46.1-62.4 K at 400 GPa. The dependence of Tc on pressure indicates that Tc initially increases to a maximum of 45.1 K for Cmcm at 275 GPa and 97.0 K for P4/nmm at 365 GPa, and then decreases with increasing pressure for both phases.

  5. Structural, electronic and elastic properties of REIr{sub 2} (RE=La and Ce) Laves phase compounds

    Energy Technology Data Exchange (ETDEWEB)

    Shrivastava, Deepika, E-mail: deepika89shrivastava@gmail.com; Fatima, Bushra; Sanyal, Sankar P. [Department of Physics, Barkatullah University, Bhopal, 462026 (India)

    2016-05-23

    REIr{sub 2} (RE = La and Ce) Laves phase intermetallic compounds were investigated with respect to their structural, electronic and elastic properties using full potential linearized augmented plane wave (FP-LAPW) method within generalized gradient approximation (GGA) as implemented in WIEN2k code. The ground state properties such as lattice constants (a{sub 0}), bulk modulus (B), pressure derivative of bulk modulus (B′) and density of state at Fermi level N(E{sub F}) have been obtained by optimization method. The electronic structure (BS, TDOS and PDOS) reveals that these Laves phase compounds are metallic in nature. The calculated elastic constants indicate that these compounds are mechanically stable at ambient pressure and found to be ductile in nature.

  6. Crystal structure and magnetic properties of PrCo6.8-xCuxHf0.2 compounds

    International Nuclear Information System (INIS)

    Luo, J; Liang, J K; Guo, Y Q; Liu, Q L; Liu, F S; Yang, L T; Zhang, Y; Rao, G H

    2004-01-01

    The effects of Cu substitution on the crystal structure and magnetic properties of PrCo 6.8-x Cu x Hf 0.2 (x = 0-1.0) compounds were investigated by means of x-ray powder diffraction and magnetic measurements. The as-cast PrCo 6.8-x Cu x Hf 0.2 compounds crystallize in the TbCu 7 -type structure with the space group P6/mmm. The Curie temperature and magnetic anisotropy field decrease with increasing Cu content. A spin reorientation behaviour has been observed in the PrCo 6.8-x Cu x Hf 0.2 compounds. The addition of Cu weakens the anisotropy of the Co sublattice, leading to an increase in the spin reorientation temperature with increasing content of Cu

  7. Influence of 8-aminoquinoline on the corrosion behaviour of copper in 0.1 M NaCl

    International Nuclear Information System (INIS)

    Cubillos, M.; Sancy, M.; Pavez, J.; Vargas, E.; Urzua, R.; Henriquez-Roman, J.; Tribollet, B.; Zagal, J.H.; Paez, M.A.

    2010-01-01

    The corrosion behaviour of copper in aerated 0.1 M NaCl solution in presence of 8-aminoquinoline (8-AQ), using open circuit potential (OCP) measurements, potentiodynamic polarization, electrochemical impedance spectroscopy (EIS) measurements and atomic force microscopy (AFM), was studied. The measurements revealed that the effect of 8-AQ is dependent on its concentration. For concentrations up to 10 -3 M, the organic compound displaces the corrosion potential following no trend and also reduces the anodic current. In contrast, for concentrations higher than 10 -3 , 8-AQ reduces markedly both, the anodic and cathodic currents and consequently, the corrosion current density of copper. After 9 days of exposure in chloride solution, containing the organic compound, potentiodynamic polarization analyses showed a significant reduction in the anodic response and a less significant reduction in the cathodic response, which is associated with a film formed at the copper surface of about 10 μm in thickness and visually observed by a colour change of the copper surface. In order to elucidate the most likely interaction between the 8-AQ molecule and the different molecular structures probably present on copper surfaces in chloride solutions, some results obtained from theoretical calculations are presented. The following molecular structures were considered: CuCl molecule, CuCl 2 - complex, and little copper clusters defect representation built as five atoms on C 4v symmetry. Thus, based on the geometric, energetic, frontier orbital, and Total Electronic Density analysis done for the optimized states found for the systems investigated, we suggest that the most probable interaction of 8-AQ proceeds above CuCl units and free copper sites.

  8. Fabrication and electrical characterization of Al/diazo compound containing polyoxy chain/p-Si device structure

    International Nuclear Information System (INIS)

    Birel, Ozgul; Kavasoglu, Nese; Kavasoglu, A. Sertap; Dincalp, Haluk; Metin, Bengul

    2013-01-01

    Diazo-compounds are important class of chemical compounds in terms of optical and electronic properties which make them potentially attractive for device applications. Diazo compound containing polyoxy chain has been deposited on p-Si. Current–voltage characteristics of Al/diazo compound containing polyoxy chain/p-Si structure present rectifying behaviour. The Schottky barrier height (SBH), diode factor (n), reverse saturation current (I o ), interface state density (N ss ) of Al/diazo compound containing polyoxy chain/p-Si structure have been calculated from experimental forward bias current–voltage data measured in the temperature range 100–320 K and capacitance–voltage data measured at room temperature and 1 MHz. The calculated values of SBH have ranged from 0.041 and 0.151 eV for the high and low temperature regions. Diode factor values fluctuate between the values 14 and 18 with temperature. Such a high diode factors stem from disordered interface layer in a junction structure as stated by Brötzmann et al. [M. Brötzmann, U. Vetter, H. Hofsäss, J. Appl. Phys. 106 (2009) 063704]. The calculated values of saturation current have ranged from 3×10 −11 A to 2.79×10 −7 A and interface state density have ranged from 5×10 11 eV −1 cm −2 and 4×10 13 eV −1 cm −2 as temperature increases. Results show that Al/diazo compound containing polyoxy chain/p-Si structure is a valuable candidate for device applications in terms of low reverse saturation current and low interface state density

  9. Fabrication and electrical characterization of Al/diazo compound containing polyoxy chain/p-Si device structure

    Energy Technology Data Exchange (ETDEWEB)

    Birel, Ozgul [Mugla Sitki Kocman University, Faculty of Science, Chemistry Department, 48000-Muğla (Turkey); Kavasoglu, Nese, E-mail: knesese@gmail.com [Mugla Sitki Kocman University, Faculty of Science, Physics Department, Photovoltaic Material and Device Laboratory, 48000-Muğla (Turkey); Kavasoglu, A. Sertap [Mugla Sitki Kocman University, Faculty of Science, Physics Department, Photovoltaic Material and Device Laboratory, 48000-Muğla (Turkey); Dincalp, Haluk [Celal Bayar University, Faculty of Arts and Science, Chemistry Department, 45000-Manisa (Turkey); Metin, Bengul [Mugla Sitki Kocman University, Faculty of Science, Physics Department, Photovoltaic Material and Device Laboratory, 48000-Muğla (Turkey)

    2013-03-01

    Diazo-compounds are important class of chemical compounds in terms of optical and electronic properties which make them potentially attractive for device applications. Diazo compound containing polyoxy chain has been deposited on p-Si. Current–voltage characteristics of Al/diazo compound containing polyoxy chain/p-Si structure present rectifying behaviour. The Schottky barrier height (SBH), diode factor (n), reverse saturation current (I{sub o}), interface state density (N{sub ss}) of Al/diazo compound containing polyoxy chain/p-Si structure have been calculated from experimental forward bias current–voltage data measured in the temperature range 100–320 K and capacitance–voltage data measured at room temperature and 1 MHz. The calculated values of SBH have ranged from 0.041 and 0.151 eV for the high and low temperature regions. Diode factor values fluctuate between the values 14 and 18 with temperature. Such a high diode factors stem from disordered interface layer in a junction structure as stated by Brötzmann et al. [M. Brötzmann, U. Vetter, H. Hofsäss, J. Appl. Phys. 106 (2009) 063704]. The calculated values of saturation current have ranged from 3×10{sup −11} A to 2.79×10{sup −7} A and interface state density have ranged from 5×10{sup 11} eV{sup −1} cm{sup −2} and 4×10{sup 13} eV{sup −1} cm{sup −2} as temperature increases. Results show that Al/diazo compound containing polyoxy chain/p-Si structure is a valuable candidate for device applications in terms of low reverse saturation current and low interface state density.

  10. Fabrication and electrical characterization of Al/diazo compound containing polyoxy chain/p-Si device structure

    Science.gov (United States)

    Birel, Ozgul; Kavasoglu, Nese; Kavasoglu, A. Sertap; Dincalp, Haluk; Metin, Bengul

    2013-03-01

    Diazo-compounds are important class of chemical compounds in terms of optical and electronic properties which make them potentially attractive for device applications. Diazo compound containing polyoxy chain has been deposited on p-Si. Current-voltage characteristics of Al/diazo compound containing polyoxy chain/p-Si structure present rectifying behaviour. The Schottky barrier height (SBH), diode factor (n), reverse saturation current (Io), interface state density (Nss) of Al/diazo compound containing polyoxy chain/p-Si structure have been calculated from experimental forward bias current-voltage data measured in the temperature range 100-320 K and capacitance-voltage data measured at room temperature and 1 MHz. The calculated values of SBH have ranged from 0.041 and 0.151 eV for the high and low temperature regions. Diode factor values fluctuate between the values 14 and 18 with temperature. Such a high diode factors stem from disordered interface layer in a junction structure as stated by Brötzmann et al. [M. Brötzmann, U. Vetter, H. Hofsäss, J. Appl. Phys. 106 (2009) 063704]. The calculated values of saturation current have ranged from 3×10-11 A to 2.79×10-7 A and interface state density have ranged from 5×1011 eV-1 cm-2 and 4×1013 eV-1 cm-2 as temperature increases. Results show that Al/diazo compound containing polyoxy chain/p-Si structure is a valuable candidate for device applications in terms of low reverse saturation current and low interface state density.

  11. The cytotoxicity of organobismuth compounds with certain molecular structures can be diminished by replacing the bismuth atom with an antimony atom in the molecules.

    Science.gov (United States)

    Kohri, Kumiko; Yoshida, Eiko; Yasuike, Shuji; Fujie, Tomoya; Yamamoto, Chika; Kaji, Toshiyuki

    2015-06-01

    Organic-inorganic hybrid molecules, which are composed of an organic structure and metal(s), are indispensable for synthetic chemical reactions; however, their toxicity has been incompletely understood. In the present study, we discovered two cytotoxic organobismuth compounds whose cytotoxicity diminished upon replacement of the intramolecular bismuth atom with an antimony atom. The intracellular accumulation of the organobismuth compounds was much higher than that of the organoantimony compounds with the corresponding organic structures. We also showed that both the organic structure and bismuth atom are required for certain organobismuth compounds to exert their cytotoxic effect, suggesting that the cytotoxicity of such a compound is a result of an interaction between the organic structure and the bismuth atom. The present data suggest that organobismuth compounds with certain molecular structures exhibit cytotoxicity via an interaction between the molecular structure and the bismuth atom, and this cytotoxicity can be diminished by replacing the bismuth atom with an antimony atom, resulting in lower intracellular accumulation.

  12. Single crystal X-ray structural features of aromatic compounds having a pentafluorosulfuranyl (SF5) functional group

    Czech Academy of Sciences Publication Activity Database

    Du, J.; Hua, G.; Beier, Petr; Slawin, A. M. Z.; Woollins, J. D.

    2017-01-01

    Roč. 28, č. 3 (2017), s. 723-733 ISSN 1040-0400 Institutional support: RVO:61388963 Keywords : pentafluorosulfuranyl (SF5) group * aromatic compounds * single crystal X-ray structure * intramolecular interactions * intermolecular interactions Subject RIV: CC - Organic Chemistry OBOR OECD: Organic chemistry Impact factor: 1.582, year: 2016

  13. Determination of crystal structures by x-ray diffraction: applications to a lanthanide complex and a natural organic compound

    International Nuclear Information System (INIS)

    Miranda, J.M. de.

    1986-01-01

    The study fir determining crystal structures of the Ho (ReO sub(4)) sub(3) 4 TDTD 3 H sub(2) O complex and the natural organic compound C sub(14) H sub(16) O sub(6) by X-ray diffraction are presented. The experimental equipments are described in details. (M.C.K.)

  14. The structure of active centers and the kinetic isotopic effect in the ionic polymerization of heterocyclic compounds

    International Nuclear Information System (INIS)

    Ponomarienko, W.A.; Berman, E.L.

    1979-01-01

    The method of kinetic isotopic effect has been applied to the elucidation of the structure of the active growth centres in the polymerization of some selected heterocyclic compounds. The cationic polymerization of ehtylene oxide, tetrahydrofuran and 1.3-dioxolane as well as the anionic and coordination polymerization of ethylene oxide have been discussed. (author)

  15. The crystal structure and phase transitions of the magnetic shape memory compound Ni2MnGa

    International Nuclear Information System (INIS)

    Brown, P J; Crangle, J; Kanomata, T; Matsumoto, M; Neumann, K-U; Ouladdiaf, B; Ziebeck, K R A

    2002-01-01

    High resolution neutron powder diffraction and single crystal measurements on the ferromagnetic shape memory compound Ni 2 MnGa have been carried out. They enabled the sequence of transformations which take place when the unstressed, stoichiometric compound is cooled from 400 to 20 K to be established. For the first time the crystallographic structure of each of the phases which occur has been determined. At 400 K the compound has the cubic L2 1 structure, and orders ferromagnetically at T C ∼ 365 K. On cooling below ∼ 260 K a super-structure, characterized by tripling of the repeat in one of the (110) cubic directions, forms. This phase, known as the pre-martensitic phase, persists down to the structural phase transition at T M ∼ 200 K and can be described by an orthorhombic unit cell with lattice parameters a ortho = 1/√2a cubic , b ortho = 3/√2a cubic , c ortho = a cubic and space group Pnnm. Below T M the compound has a related orthorhombic super-cell with b ortho ∼ 7/√2a cubic , which can be described within the same space group. The new modulation appears abruptly at T M and remains stable down to at least 20 K

  16. Unusual magnetic interactions in compounds with the ThMn12 structure

    DEFF Research Database (Denmark)

    Paixao, J.A.; Langridge, S.; Sørensen, S.Å.

    1997-01-01

    Neutron diffraction experiments have been performed on single crystals of MFe4Al8 where M = Y, Lu, Dy and U. All compounds hare the ThMn12 bet crystal structure with Fe and Al atoms on separate sites. The Fe sublattice order antiferromagnetically above 100 K with a wave vector (epsilon, epsilon 0...

  17. Nano-sized precipitated formations in irradiated NaCl

    NARCIS (Netherlands)

    Sugonyako, Anton V.

    2007-01-01

    The interest in the formation of radiation damage in alkali halides and in particular, in NaCl, is stimulated by the fact that rock-salt in stable geological formations is a prominent candidate medium for storage of high-level waste (HLW) of nuclear power plants. Since the 1950s, scientists and

  18. Supercooling of aqueous NaCl and KCl solutions under acoustic levitation.

    Science.gov (United States)

    Lü, Y J; Wei, B

    2006-10-14

    The supercooling capability of aqueous NaCl and KCl solutions is investigated at containerless state by using acoustic levitation method. The supercooling of water is obviously enhanced by the alkali metal ions and increases linearly with the augmentation of concentrations. Furthermore, the supercooling depends on the nature of ions and is 2-3 K larger for NaCl solution than that for KCl solution in the present concentration range: Molecular dynamics simulations are performed to reveal the intrinsic correlation between supercoolability and microstructure. The translational and orientational order parameters are applied to quantitatively demonstrate the effect of ionic concentration on the hydrogen-bond network and ice melting point. The disrupted hydrogen-bond structure determines essentially the concentration dependence of supercooling. On the other hand, the introduced acoustic pressure suppresses the increase of supercooling by promoting the growth and coalescence of microbubbles, the effective nucleation catalysts, in water. However, the dissolved ions can weaken this effect, and moreover the degree varies with the ion type. This results in the different supercoolability for NaCl and KCl solutions under the acoustic levitation conditions.

  19. Charging induced emission of neutral atoms from NaCl nanocube corners

    International Nuclear Information System (INIS)

    Ceresoli, Davide; Zykova-Timan, Tatyana; Tosatti, Erio

    2008-01-01

    Detachment of neutral cations/anions from solid alkali halides can in principle be provoked by donating/subtracting electrons to the surface of alkali halide crystals, but generally constitutes a very endothermic process. However, the amount of energy required for emission is smaller for atoms located in less favorable positions, such as surface steps and kinks. For a corner ion in an alkali halide cube the binding is the weakest, so it should be easier to remove that atom, once it is neutralized. We carried out first principles density functional calculations and simulations of neutral and charged NaCl nanocubes, to establish the energetics of extraction of neutralized corner ions. Following hole donation (electron removal) we find that detachment of neutral Cl corner atoms will require a limited energy of about 0.8 eV. Conversely, following the donation of an excess electron to the cube, a neutral Na atom is extractable from the corner at the lower cost of about 0.6 eV. Since the cube electron affinity level (close to that a NaCl(100) surface state, which we also determine) is estimated to lie about 1.8 eV below vacuum, the overall energy balance upon donation to the nanocube of a zero-energy electron from vacuum will be exothermic. The atomic and electronic structure of the NaCl(100) surface, and of the nanocube Na and Cl corner vacancies are obtained and analyzed as a byproduct

  20. Reactions of metal oxides with molten NaPO3 + NaCl mixtures

    International Nuclear Information System (INIS)

    Kovarskaya, E.N.; Mityakhina, V.S.; Rodionov, Yu.I.; Silin, M.Yu.

    1988-01-01

    We consider the dissolution mechanism for iron (III), europium(III), and tin(IV) oxides in molten NaPO 3 + NaCl that are responsible for the peak solubilities. We chose Fe 2 O 3 as the basic material since this occurs in large amounts around damaged metal structures in rock salt mines in a proposed zone for storing vitrified radioactive wastes. Solubility measurement and paper chromatography show that Fe 2 O 3 dissolves in molten NaPO 3 + NaCl in air by reaction with the solvent to give double iron and sodium diphosphates and monophosphates in accordance with the initial solution-in-the-melt composition, the degree of equilibration, and the temperature. The elevated solubilities for initial NaCl contents close to 30 mole % are due to sodium triphosphates and tricyclophosphates present in these melts. Moessbauer spectroscopy confirms that double iron, europium and tin diphosphates and monophosphates containing sodium occur in these chloride-polyphosphate melts

  1. Hydrogen bonded supra-molecular framework in inorganic-organic hybrid compounds: Syntheses, structures, and photoluminescent properties

    Science.gov (United States)

    Yan, Li; Liu, Wei; Li, Chuanbi; Wang, Yifei; Ma, Li; Dong, Qinqin

    2013-03-01

    Two novel compounds constructed from aromatic acid and N-Heterocyclic ligands have been synthesized by hydrothermal reaction: [Cd(mip)(1,8-NDC)(H2O)]2 (1) [mip = 2-(3-methoxyphenyl)-1H-imidazo[4,5-f][1,10]phenanthroline, 1,8-NDC = naphthalene-1,8-dicarboxylic acid] and Cd(mip)2(NTC)2 (2) [NTC = nicotinic acid]. Compounds 1 and 2 are characterized by elemental analysis, IR, single crystal X-ray diffraction and thermogravimetric analysis (TGA). Single-crystal X-ray investigation reveals that compounds 1-2 are 0 dimensional (0D) structures, and the existence of hydrogen bonds and π-π interactions lead the 0D to 2D novel framework. Hydrogen bonds and π-π interactions are powerful non-covalent intermolecular interactions for directing supra-molecular architectures. TG analysis shows clear courses of weight loss, which corresponds to the decomposition of different ligands. At room temperature, compound 1 exhibits emission at 449 nm upon excitation at 325 nm, and compound 2 shows a strong emission at 656 nm upon excitation at 350 nm. Fluorescent spectrum displays that compounds 1 and 2 are potential luminescent materials.

  2. Facile construction of structurally diverse thiazolidinedione-derived compounds via divergent stereoselective cascade organocatalysis and their biological exploratory studies.

    Science.gov (United States)

    Zhang, Yongqiang; Wang, Shengzheng; Wu, Shanchao; Zhu, Shiping; Dong, Guoqiang; Miao, Zhenyuan; Yao, Jianzhong; Zhang, Wannian; Sheng, Chunquan; Wang, Wei

    2013-06-10

    In this article, we present a new approach by merging two powerful synthetic tactics, divergent synthesis and cascade organocatalysis, to create a divergent cascade organocatalysis strategy for the facile construction of new "privileged" substructure-based DOS (pDOS) library. As demonstrated, notably 5 distinct molecular architectures are produced facilely from readily available simple synthons thiazolidinedione and its analogues and α,β-unsaturated aldehydes in 1-3 steps with the powerful strategy. The beauty of the chemistry is highlighted by the efficient formation of structurally new and diverse products from structurally close reactants under the similar reaction conditions. Notably, structurally diverse spiro-thiazolidinediones and -rhodanines are produced from organocatalytic enantioselective 3-component Michael-Michael-aldol cascade reactions of respective thiazolidinediones and rhodanines with enals. Nevertheless, under the similar reaction conditions, reactions of isorhodanine via a Michael-cyclization cascade lead to structurally different fused thiopyranoid scaffolds. This strategy significantly minimizes time- and cost-consuming synthetic works. Furthermore, these molecules possess high structural complexity and functional, stereochemical, and skeletal diversity with similarity to natural scaffolds. In the preliminary biological studies of these molecules, compounds 4f, 8a, and 10a exhibit inhibitory activity against the human breast cancer cells, while compounds 8a, 9a, and 9b display good antifungal activities against Candida albicans and Cryptococcus neoformans. Notably, their structures are different from clinically used triazole antifungal drugs. Therefore, they could serve as good lead compounds for the development of new generation of antifungal agents.

  3. Thermodiffusive behaviour of NaCl and KCl aqueous solutions a model for the Na-K pump

    International Nuclear Information System (INIS)

    Gaeta, F.S.; Mita, D.G.; Perna, G.; Scala, G.

    1975-01-01

    In NaCl and KCl aqueous nonisothermal solutions K + inverts its sense of migration within the physiological concentration range; Na + behaves similarly at much lower concentrations. These findings are discussed in relation to solute induced modifications of water structure and of their influence on thermal diffusion. A possible evolutionary model of a thermodiffusive mechanism for the sodium potassium pump is also suggested

  4. Estimation of the volume of distribution of some pharmacologically important compounds from their structural descriptor

    Directory of Open Access Journals (Sweden)

    MOHAMMAD H. FATEMI

    2011-07-01

    Full Text Available Quantitative structure–activity relationship (QSAR approaches were used to estimate the volume of distribution (Vd using an artificial neural network (ANN. The data set consisted of the volume of distribution of 129 pharmacologically important compounds, i.e., benzodiazepines, barbiturates, nonsteroidal anti-inflammatory drugs (NSAIDs, tricyclic anti-depressants and some antibiotics, such as betalactams, tetracyclines and quinolones. The descriptors, which were selected by stepwise variable selection methods, were: the Moriguchi octanol–water partition coefficient; the 3D-MoRSE-signal 30, weighted by atomic van der Waals volumes; the fragment-based polar surface area; the d COMMA2 value, weighted by atomic masses; the Geary autocorrelation, weighted by the atomic Sanderson electronegativities; the 3D-MoRSE – signal 02, weighted by atomic masses, and the Geary autocorrelation – lag 5, weighted by the atomic van der Waals volumes. These descriptors were used as inputs for developing multiple linear regressions (MLR and artificial neural network models as linear and non-linear feature mapping techniques, respectively. The standard errors in the estimation of Vd by the MLR model were: 0.104, 0.103 and 0.076 and for the ANN model: 0.029, 0.087 and 0.082 for the training, internal and external validation test, respectively. The robustness of these models were also evaluated by the leave-5-out cross validation procedure, that gives the statistics Q2 = 0.72 for the MLR model and Q2 = 0.82 for the ANN model. Moreover, the results of the Y-randomization test revealed that there were no chance correlations among the data matrix. In conclusion, the results of this study indicate the applicability of the estimation of the Vd value of drugs from their structural molecular descriptors. Furthermore, the statistics of the developed models indicate the superiority of the ANN over the MLR model.

  5. QUANTITAVE STRUCTURE-ACTIVITY RELATIONSHIP ANALYSIS (QSAR OF ANTIMALARIAL 1,10-PHENANTHROLINE DERIVATIVES COMPOUNDS

    Directory of Open Access Journals (Sweden)

    Ruslin Hadanu

    2010-06-01

    Full Text Available Quantitative Electronic Structure-Activity Relationship (QSAR analysis of a series of 1,10-phenanthroline derivatives as antiplasmodial compounds have been conducted using atomic net charges (q, dipole moment (μ ELUMO, EHOMO, polarizability (α and log P as the descriptors. The descriptors were obtained from computational chemistry method using semi-empirical PM3. Antiplasmodial activities were taken as the activity of the drugs  against  chloroquine-resistant Plasmodium falciparum FCR3 strain and are presented as the value of ln (1/IC50 where IC50 is an effective concentration inhibiting 50% of the parasite growth. The best model of QSAR model was determine by multiple linear regression method and giving equation of QSAR: ln 1/IC50  =  3.732 + (5.098 qC5 + (7.051 qC7 + (36.696 qC9 + (41.467 qC11 -(135.497 qC12 + (0.332 μ -                    (0.170 α + (0.757 log P. The equation was significant on the 95% level with statistical parameters: n=16; r=0.987; r2= 0.975; SE=0.317;  Fcalc/Ftable = 15.337 and gave the PRESS=0.707. Its means that there were only a relatively few deviations between the experimental and theoretical data of antimalarial activity.   Keywords: QSAR, antimalarial, semi-empirical method, 1,10-phenanthroline.

  6. Synthetic structural and biochemical studies of coordination compounds of Bismuth (III) with Schiff bases of sulpha drugs

    International Nuclear Information System (INIS)

    Khan, Shahina; Gupta, M.K.; Varshney, S; Varshney, A.K.

    2006-01-01

    The reactions of Bismuth trichloride with Schiff's bases derived from sulpha drugs in 1:1 molar ratio leads to the formation of a new series of coordination compound of Bismuth (III). Their structures have been confirmed on the basis of elemental analysis, ultraviolet, infrared and multinuclear magnetic resonance (1H 13C) spectral studies. The antimicrobial activities of the ligands and their coordination compound have been screened in vitro against the organism Escherichia coli, Stuplhylococus crureus, Prouteus mirabilis, Bacillus thuren giensis, penicilliurn cf.vsogenum, Aspergillns raiger and Fusarium Oxysporum. (author)

  7. Structural, electronic and elastic properties of RERu{sub 2} (RE=Pr and Nd) Laves phase intermetallic compounds

    Energy Technology Data Exchange (ETDEWEB)

    Shrivastava, Deepika, E-mail: deepika89shrivastava@gmail.com; Sanyal, Sankar P. [Department of Physics, Barkatullah university, Bhopal, 462026 (India)

    2016-05-06

    We have performed the first-principles calculations to study the structural, electronic and elastic properties of RERu{sub 2} (RE = Pr and Nd) Laves phase intermetallic compounds using full-potential linearized augmented plane wave (FP-LAPW) method based on density functional theory (DFT) within the generalized gradient approximation (GGA) for exchange and correlation potential. The optimized lattices constant are in reasonable agreement with available experimental data. The electronic properties are analyzed in terms of band structures, total and partial density of states, which confirm their metallic character. The calculated elastic constants infer that these compounds are mechanically stable in C15 (MgCu{sub 2} type) structure and found to be ductile in nature.

  8. Synthesis and crystal structure of the quaternary compound AgFe{sub 2}GaTe{sub 4}

    Energy Technology Data Exchange (ETDEWEB)

    Delgado, Gerzon E., E-mail: gerzon@ula.ve [Laboratorio de Cristalografía, Departamento de Química, Facultad de Ciencias, Universidad de Los Andes, Mérida 5101 (Venezuela, Bolivarian Republic of); Quintero, Eugenio; Tovar, Rafael; Grima-Gallardo, Pedro; Quintero, Miguel [Centro de Estudio de Semiconductores, Departamento de Física, Facultad de Ciencias, Universidad de Los Andes, Mérida 5101 (Venezuela, Bolivarian Republic of)

    2014-11-15

    Highlights: • New quaternary compound. • Synthesis from solid state reaction. • Crystal structure. • Rietveld refinement. - Abstract: The crystal structure of the quaternary compound AgFe{sub 2}GaTe{sub 4}, belonging to the system I–II{sub 2}–III–VI{sub 4}, was characterized by Rietveld refinement using X-ray powder diffraction data. The powder pattern was composed by 84.5% of the principal phase AgFe{sub 2}GaTe{sub 4} and 15.5% of the secondary phase FeTe. This material crystallizes with stannite structure in the tetragonal space group I-42m (N° 121), Z = 2, unit cell parameters a = 6.3409(2) Å, c = 12.0233(4) Å, V = 483.42(3) Å{sup 3}, and is isostructural with CuFe{sub 2}InSe{sub 4}.

  9. Crystal structure of caesium hydrogen (L)-aspartate and an overview of crystalline compounds of aspartic acid with inorganic constituents

    Energy Technology Data Exchange (ETDEWEB)

    Fleck, M. [Universitaet Wien (Austria). Institut fuer Mineralogie und Kristallographie; Emmerich, R.; Bohaty, L. [Universitaet zu Koeln (Austria). Institut fuer Kristallographie

    2010-08-15

    The crystal structure of the new polar compound caesium hydrogen (L)-aspartate, Cs(C{sub 4}H{sub 6}NO{sub 4}), (abbreviated: Cs(L -AspH)) was determined from single crystal X-ray diffraction data; it comprises two crystallographically different L -AspH anions that are connected via caesium cations to form a three dimensional framework. The Cs ions are irregularly sevenfold[Cs1O{sub 7}] respectively eightfold[Cs2O{sub 8}] coordinated to all {alpha}- and {beta}- carboxylate oxygen atoms. Cs(L -AspH) represents a novel structure type of its own, as do most compounds of (L)-aspartic acid with inorganic constituents. A brief summary of such structurally known aspartates is given. (copyright 2010 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  10. ToxAlerts: a Web server of structural alerts for toxic chemicals and compounds with potential adverse reactions.

    Science.gov (United States)

    Sushko, Iurii; Salmina, Elena; Potemkin, Vladimir A; Poda, Gennadiy; Tetko, Igor V

    2012-08-27

    The article presents a Web-based platform for collecting and storing toxicological structural alerts from literature and for virtual screening of chemical libraries to flag potentially toxic chemicals and compounds that can cause adverse side effects. An alert is uniquely identified by a SMARTS template, a toxicological endpoint, and a publication where the alert was described. Additionally, the system allows storing complementary information such as name, comments, and mechanism of action, as well as other data. Most importantly, the platform can be easily used for fast virtual screening of large chemical datasets, focused libraries, or newly designed compounds against the toxicological alerts, providing a detailed profile of the chemicals grouped by structural alerts and endpoints. Such a facility can be used for decision making regarding whether a compound should be tested experimentally, validated with available QSAR models, or eliminated from consideration altogether. The alert-based screening can also be helpful for an easier interpretation of more complex QSAR models. The system is publicly accessible and tightly integrated with the Online Chemical Modeling Environment (OCHEM, http://ochem.eu). The system is open and expandable: any registered OCHEM user can introduce new alerts, browse, edit alerts introduced by other users, and virtually screen his/her data sets against all or selected alerts. The user sets being passed through the structural alerts can be used at OCHEM for other typical tasks: exporting in a wide variety of formats, development of QSAR models, additional filtering by other criteria, etc. The database already contains almost 600 structural alerts for such endpoints as mutagenicity, carcinogenicity, skin sensitization, compounds that undergo metabolic activation, and compounds that form reactive metabolites and, thus, can cause adverse reactions. The ToxAlerts platform is accessible on the Web at http://ochem.eu/alerts, and it is constantly

  11. Synthesis, Structures and Properties of Cobalt Thiocyanate Coordination Compounds with 4-(hydroxymethylpyridine as Co-ligand

    Directory of Open Access Journals (Sweden)

    Stefan Suckert

    2016-04-01

    Full Text Available Reaction of Co(NCS2 with 4-(hydroxymethylpyridine (hmpy leads to the formation of six new coordination compounds with the composition [Co(NCS2(hmpy4] (1, [Co(NCS2(hmpy4] × H2O (1-H2O, [Co(NCS2(hmpy2(EtOH2] (2, [Co(NCS2(hmpy2(H2O2] (3, [Co(NCS2(hmpy2]n∙4 H2O (4 and [Co(NCS2(hmpy2]n (5. They were characterized by single crystal and powder X-ray diffraction experiments, thermal and elemental analysis, IR and magnetic measurements. Compound 1 and 1-H2O form discrete complexes, in which the Co(II cations are octahedrally coordinated by two terminal thiocyanato anions and four 4-(hydroxymethylpyridine ligands. Discrete complexes were also observed for compounds 2 and 3 where two of the hmpy ligands were substituted by solvent, either water (3 or ethanol (2. In contrast, in compounds 4 and 5, the Co(II cations are linked into chains by bridging 4-(hydroxymethylpyridine ligands. The phase purity was checked with X-ray powder diffraction. Thermogravimetric measurements showed that compound 3 transforms into 5 upon heating, whereas the back transformation occurs upon resolvation. Magnetic measurements did not show any magnetic exchange via the hmpy ligand for compound 5.

  12. Densities of L-Glutamic Acid HCl Drug in Aqueous NaCl and KCl Solutions at Different Temperatures

    Science.gov (United States)

    Ryshetti, Suresh; Raghuram, Noothi; Rani, Emmadi Jayanthi; Tangeda, Savitha Jyostna

    2016-04-01

    Densities (ρ ) of (0.01 to 0.07) {mol}{\\cdot } {kg}^{-1} L-Glutamic acid HCl (L-HCl) drug in water, and in aqueous NaCl and KCl (0.5 and 1.0) {mol}{\\cdot } {kg}^{-1} solutions have been reported as a function of temperature at T = (298.15, 303.15, 308.15, and 313.15) K and atmospheric pressure. The accurate density (ρ ) values are used to estimate the various parameters such as the apparent molar volume (V_{2,{\\upphi }}), the partial molar volume (V2^{∞}), the isobaric thermal expansion coefficient (α 2), the partial molar expansion (E2^{∞}), and Hepler's constant (partial 2V2^{∞}/partial T2)P. The Cosphere overlap model is used to understand the solute-solvent interactions in a ternary mixture (L-HCl drug + NaCl or KCl + water). Hepler's constant (partial 2V2^{∞}/partial T2)_P is utilized to interpret the structure-making or -breaking ability of L-HCl drug in aqueous NaCl and KCl solutions, and the results are inferred that L-HCl drug acts as a structure maker, i.e., kosmotrope in aqueous NaCl solutions and performs as a structure breaker, i.e., chaotrope in aqueous KCl solutions.

  13. Unprecedented Hexanuclear Cobalt(II Nonsymmetrical Salamo-Based Coordination Compound: Synthesis, Crystal Structure, and Photophysical Properties

    Directory of Open Access Journals (Sweden)

    Zong-Li Ren

    2018-03-01

    Full Text Available A novel hexanuclear Co(II coordination compound with a nonsymmetrical Salamo-type bisoxime ligandH4L, namely [{Co3(HL(MeO(MeOH2(OAc2}2]·2MeOH, was prepared and characterized by elemental analyses, UV–vis, IR and fluorescence spectra, and X-ray single-crystal diffraction analysis. Each Co(II is hexacoordinated, and possesses a distorted CoO6 or CoO4N2 octahedrons. The Co(II coordination compound possesses a self-assembled infinite 2D supramolecular structure with the help of the intermolecular C–H···O interactions. Meanwhile, the photophysical properties of the Co(II coordination compound were studied.

  14. Synthesis, structure and complex forming ability of phosphorylated derivatives of heterocyclic compounds

    International Nuclear Information System (INIS)

    Babaev, B.N.

    2004-01-01

    Full text: The derivatives of acids of phosphorus, due to variety of properties, are a subject of numerous researches. Now it is known, that the derivatives of acids of phosphorus apart from insect, neurotoxic, antienzym and other kinds of physiological activity have also complex forming properties. As extra gents of noble metals particularly are analyzed by the derivatives of dithio phosphor of acids although organ phosphorus compounds with one nuclear of sulfur make extraction properties. Therefore, with the purpose of detection of effective extra gents of ions of argentum the phosphorylated derivatives of heterogeneous ring compounds were synthesized: Ph(RO)P(O)Cl + HOCH(CH 3 )CH 2 -R ' -> Ph(RO)P(O)OCH(CH 3 )CH 2 -R ' + HCl. R C 2 H 5 - C 6 H 13 , R ' = a piperidine, morpholine, anabasine Structure of the obtained connections is confirmed by the results IR -, Pm- and mass- spectrometry. In an IR-spectrum O-hexyl-O - [piperidynoisopropyl] phenylphosphonate has lines of absorption bands of the following functional groups (ν, cm -1 ): (P-O-C 5 H 11 ) 990-1000, (P = 0) 1260, (P-C 6 H 5 )1450, (C-N in cycle) 1550. In an IR-spectrum O-pentyl-[anabasinoisopropyl] phenylphosphonate has lines of absorption bands of the following functional groups (ν, cm -1 ): (P-O-C 5 H 11 ) 990-1000, (P = 0) 1250, (P-C 6 H 5 )1450, (C-N in cycle) 1550. In a spectrum PMR about O-pentyl-[morpholyniisopropyl] phenylphosphonate in the field of a weak field (7, 18-7, 29 p.m.) the multiplet about tones of phenyl group is watched. Me tin proton resonate at 4,66 m.d.as multiplet The signals O-CH 2 of protons of morpholinic cycle appear at 3,58 m.d.. 4H) by the way of triplet. The protons N-CH 2 (6H) three methylene groups will derivate a composite multiple at 2, 10-2, 70 m.d.. The signal of metil group's protons (3H) is watched at 1,15m.d.as doublet. Final metal group resonates at 0, 87 p.m. Six of C-CH 2 of groups give a complex signal in the field of 1, 2-1, 8 m.d. The obtained connections

  15. Ionothermal synthesis and structural transformation targeted by ion exchange in metal-1,3,5-benzenetricarboxylate compounds

    Energy Technology Data Exchange (ETDEWEB)

    Xu, Qing-Qing [Key Laboratory of Macromolecular Science of Shaanxi Province, School of Chemistry & Chemical Engineering, Shaanxi Normal University, Xi’an 710062, Shaanxi (China); State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou, Fujian 350002 (China); Liu, Bing [College of Chemistry and Chemical Engineering, Shaanxi University of Sciences and Technology, Xi’an 710021, Shaanxi (China); Xu, Ling, E-mail: xuling@snnu.edu.cn [Key Laboratory of Macromolecular Science of Shaanxi Province, School of Chemistry & Chemical Engineering, Shaanxi Normal University, Xi’an 710062, Shaanxi (China); Jiao, Huan, E-mail: jiaohuan@snnu.edu.cn [Key Laboratory of Macromolecular Science of Shaanxi Province, School of Chemistry & Chemical Engineering, Shaanxi Normal University, Xi’an 710062, Shaanxi (China)

    2017-03-15

    Ionothermal reactions of 1,3,5-benzenetricarboxylate acid (H{sub 3}BTC) and Ni(NO{sub 3}){sub 2}, Co(NO{sub 3}){sub 2} and Cu(NO{sub 3}){sub 2} gave two discrete 32-membered ring-like allomers, [M{sub 2}(HBTC){sub 2}(NH{sub 2}CONH{sub 2}){sub 2}(H{sub 2}O){sub 4}]·3H{sub 2}O (M=Ni(1), Co(2)) and one layered [Cu{sub 2}(BTC)Cl(H{sub 2}O){sub 4}] (3). The weak interactions in 1 can be deconstructed to some degree in ion exchange by exploring the factors of divalent and trivalent metal species, metal concentration and soaking time, which are demonstrated by PXRD and N{sub 2} absorption. Cu{sup 2+} has the highest N{sub 2} adsorbance when soaking with 1, and 1 can keep structure stable when Cu{sup 2+} below 0.16 mol L{sup −1} and the soaking time within 24d. As Cu{sup 2+} beyond 0.16 mol L{sup −1} and the soaking time beyond 24d, the structure of compound 1 starts to transform with the crystal morphology from clear pale green to opaque blue. Ionothermal reactions of compound 1 with different Cu{sup 2+} amounts obtained Ni{sup 2+}-Cu{sup 2+} hetero complexes, whose PXRD patterns are similar to that of 3 and EDS indicates Cu{sup 2+}% increases with Cu{sup 2+} additions and close to 100% as Cu{sup 2+} being 1.6 mmol. It suggests that 3 is a controlled product and Cu{sup 2+} can transform discrete compound 1 into 2D compound 3. - Graphical abstract: Three compounds were synthesized through ionothermal reactions. The weak interactions in compound 1 can be deconstructed by ion exchange and discrete compound 1 can be transformed into layered compound 3. - Highlights: • Two discrete ring-like and one layered compounds were ionothermally synthesized. • Metal species, metal concentration and soaking time deconstruct the H-bondings in 1. • 1 can be transformed to 3 through ionothermal reaction, otherwise forbidden.

  16. Electronically- and crystal-structure-driven magnetic structures and physical properties of RScSb (R = rare earth) compounds. A neutron diffraction, magnetization and heat capacity study

    Energy Technology Data Exchange (ETDEWEB)

    Ritter, C [Institut Lauer-Langevin, Grenoble (France); Dhar, S K [TIFR, Mumbai (India); Kulkarni, R [TIFR, Mumbai (India); Provino, A [Inst. SPIN-CNR, Genova (Italy); Univ. of Genova (Italy); Ames Lab., Ames, IA (United States); Paudyal, Durga [Ames Lab., Ames, IA (United States); Manfrinetti, Pietro [Inst. SPIN-CNR, Genova (Italy); Univ. of Genova (Italy); Ames Lab., Ames, IA (United States); Gschneidner, Karl A [Ames Lab., Ames, IA (United States); Iowa State Univ., Ames, IA (United States)

    2014-08-14

    The synthesis of the new equiatomic RScSb ( R = La-Nd, Sm, Gd-Tm, Lu, Y) compounds has been recently reported. These rare earth compounds crystallize in two different crystal structures, adopting the CeScSi-type ( I 4/ mmm) for the lighter R (La-Nd, Sm) and the CeFeSi-type (P4 /nmm) structure for the heavier R ( R = Gd-Tm, Lu, Y). Here we report the results of neutron diffraction, magnetization and heat capacity measurements on some of these compounds ( R = Ce, Pr, Nd, Gd and Tb). Band structure calculations have also been performed on CeScSb and GdScGe (CeScSi-type), and on GdScSb and TbScSb (CeFeSi-type) to compare and understand the exchange interactions in CeScSi and CeFeSi structure types. The neutron diffraction investigation shows that all five compounds order magnetically, with the highest transition temperature of 66 K in TbScSb and the lowest of about 9 K in CeScSb. The magnetic ground state is simple ferromagnetic (τ = [0 0 0]) in CeScSb, as well in NdScSb for 32 >T > 22 K. Below 22 K a second magnetic transition, with propagation vector τ = [¼ ¼ 0], appears in NdScSb. PrScSb has a magnetic structure within, determined by mostly ferromagnetic interactions and antiferromagnetic alignment of the Pr-sites connected through the I-centering ( τ = [1 0 0]). A cycloidal spiral structure with a temperature dependent propagation vector τ = [δ δ ½] is found in TbScSb. The results of magnetization and heat capacity lend support to the main conclusions derived from neutron diffraction. As inferred from a sharp peak in magnetization, GdScSb orders antiferromagnetically at 56 K. First principles calculations show lateral shift of spin split bands towards lower energy from the Fermi level as the CeScSi-type structure changes to the CeFeSi-type structure. This rigid shift may force the system to transform from exchange split ferromagnetic state to the antiferromagnetic state in RScSb compounds (as seen for example in GdScSb and TbScSb) and is proposed to

  17. Organic compounds as corrosion inhibitors for mild steel in acidic media: correlation between inhibition efficiency and chemical structure

    Energy Technology Data Exchange (ETDEWEB)

    Elias, Elizandra C.S.; Chrisman, Erika C.A.N. [Universidade Federal do Rio de Janeiro (UFRJ), Rio de Janeiro, RJ (Brazil). Escola de Quimica

    2009-12-19

    The use of inhibitors for mild steels corrosion control which are in contact with aggressive environment is an accepted practice in acid treatment of oil-wells. Organic compounds have been studied to evaluate their corrosion inhibition potential. Film-forming corrosion inhibitors, commonly used to protect oil-field equipment, can be absorbed on the steel surface to give structurally ordered layers. Therefore, the electrons should act as an important role for this adsorption. Studies reveal that organic compounds show significant inhibition efficiency. For this purpose, their molecules should contain N, O and S heteroatoms in various functional groups, long hydrocarbon linear or branched radical and anion and cation active components. However, most of these compounds are not only expensive but also toxic to living beings. According to the 'Green Chemistry' rules, corrosion inhibitors based on organic compounds should be cheap, with low toxicity and have high inhibition efficiency. In this study, the effects of some organic compounds with different groups such as amide, ether, phenyldiamine, anime and aminophenol on the corrosion behavior of mild steel in acidic media have been investigated. The experimental data were obtained by gravimetric measurements. The results show that these compounds reveal a promising corrosion inhibition where phenyldiamine is the most efficient. The effect of molecular structure on the corrosion inhibition efficiency was investigated by semi-empirical quantum chemical calculations. The electronic properties such as highest occupied molecular orbital (HOMO), lowest unoccupied molecular orbital (LUMO) energy levels, and LUMO-HOMO energy gap orbital density were calculated. The relations between the inhibition efficiency and some quantum parameters are discussed and correlations are proposed. The highest values for the HOMO densities were found in the vicinity nitrogen atom, indicating that it is the most probable adsorption center

  18. Structural and electronic properties of the V-V compounds isoelectronic to GaN and isostructural to gray arsenic

    Science.gov (United States)

    Yang, Zhao; Han, Dan; Chen, Guohong; Chen, Shiyou

    2018-03-01

    The III-V binary compound semiconductors such as GaN, GaP, InN and InP have extensive applications in various optoelectronic, microwave and power-electronic devices. Using first-principles calculation, we systematically studied the structural and electronic properties of the V-V binary compounds (BiN, BiP, SbN and SbP) that are isoelectronic to GaN, GaP, InN and InP if Bi and Sb are in the +3 valence state. Interestingly, we found that the ground-state structures of BiP, SbN and SbP have the R-3m symmetry and are isostructural to the layered structure of gray arsenic, whereas BiN prefers a different ground-state structure with the C2 symmetry. Electronic structure calculations showed that the bulk BiN is a narrow bandgap semiconductor for its bandgap is about 0.2 eV. In contrast, BiP, SbN and SbP are metallic. The layered ground-state structure of the V-V binary compounds motivates us to study the electronic properties of their few-layer structures. As the structure becomes monolayer, their bandgaps increase significantly and are all in the range from about 1 eV to 1.7 eV, which are comparative to the bandgap of the monolayer gray arsenic. The monolayer BiP, SbN and SbP have indirect bandgaps, and they show a semiconductor-metal transition as the number of layers increase. Interestingly, the monolayer BiP has the largest splitting (350 meV) of the CBM valley, and thus may have potential application in novel spintronics and valleytronics devices.

  19. FP-LAPW based investigation of structural, electronic and mechanical properties of CePb{sub 3} intermetallic compound

    Energy Technology Data Exchange (ETDEWEB)

    Pagare, Gitanjali, E-mail: gita-pagare@yahoo.co.in; Jain, Ekta, E-mail: jainekta05@gmail.com [Department of Physics, Government M. L. B. Girls P. G. Autonomous College, Bhopal 462002 (India); Abraham, Jisha Annie, E-mail: disisjisha@yahoo.com [Department of Physics, National Defence Academy, Pune 411023 (India); Sanyal, Sankar P., E-mail: sps.physicsbu@gmail.com [Department of Physics, Barkatullah University, Bhopal 462026 (India)

    2015-08-28

    A theoretical study of structural, electronic, elastic and mechanical properties of CePb{sub 3} intermetallic compound has been investigated systematically using first principles density functional theory. The calculations are carried out within the three different forms of generalized gradient approximation (GGA) and LSDA for the exchange correlation potential. The ground state properties such as lattice parameter (a{sub 0}), bulk modulus (B) and its pressure derivative (B′) are calculated and obtained lattice parameter of this compound shows well agreement with the experimental results. We have calculated three independent second order elastic constants (C{sub 11}, C{sub 12} and C{sub 44}), which has not been calculated and measured yet. From energy dispersion curves, it is found that the studied compound is metallic in nature. Ductility of this compound is analyzed using Pugh’s criteria and Cauchy's pressure (C{sub 11}-C{sub 12}). The mechanical properties such as Young's modulus, shear modulus, anisotropic ratio, Poison's ratio have been calculated for the first time using the Voigt–Reuss–Hill (VRH) averaging scheme. The average sound velocities (v{sub m}), density (ρ) and Debye temperature (θ{sub D}) of this compound are also estimated from the elastic constants.

  20. Magnetic structure of RPdSn (R=Tb, Ho) single crystal compounds under strong magnetic field

    International Nuclear Information System (INIS)

    Andoh, Y.; Kurisu, M.; Nakamoto, G.; Tsutaoka, T.; Kawano, S.

    2003-01-01

    Rare earth compounds RTX, where R stands for rare earth elements, T for Ni, Pd or Rh, and X for Sn or Ge, crystallize to a rhombic ε-TiNiSi structure. Only rare earth elements R contribute to magnetic properties since T and X atoms are nonmagnetic. The competition between RKKY indirect interaction and large magnetic anisotropy generates many complicated magnetic phases. At a low temperature phase, complicated magnetisms such as meta-magnetism were observed in magnetization curves with many steps. In previous experiments dealing with RPdSn where R means Tb or Ho, some characteristics of magnetic properties of these compounds were deduced from magnetization measurements and neutron diffraction without external magnetic field. In this report, the change of magnetic scattering of neutron diffraction was studied under external magnetic fields in order to reveal the mechanism of the phase transformations of the compounds. The difference between TbPdSn and HoPdSn compounds was observed in magnetic field dependence of the wave vectors of the magnetic scattering. Two independent wave vectors in magnetic scattering existed in HoPdSn compound. (Y. Kazumata)

  1. Effect of Nitrooxy Compounds with Different Molecular Structures on the Rumen Methanogenesis, Metabolic Profile, and Methanogenic Community.

    Science.gov (United States)

    Jin, Wei; Meng, Zhenxiang; Wang, Jing; Cheng, Yanfen; Zhu, Weiyun

    2017-08-01

    Rumen in vitro fermentation was used to evaluate the capacity of nitrooxy compounds to mitigate rumen methane production. The following three nitrooxy compounds, each with different molecular structures, were evaluated: 2,2-dimethyl-3-(nitrooxy) propanoic (DNP), N-[2-(Nitrooxy)ethyl]-3-pyridinecarboxamide (NPD), and nitroglycerin (NG). All three compounds substantially decreased the total gas production, methane production, and the acetate:propionate ratio, while increasing hydrogen production. The growth of methanogens was specifically inhibited by all three compounds, without affecting the abundance of bacteria, anaerobic fungi, or protozoa. However, inhibition of methanogenesis required a much higher dose of DNP when compared to NPD or NG. Further investigations were conducted on NG to determine its effects on the methanogenic community. NG reduced the relative abundance of Methanomassiliicoccales, while increasing the relative abundance of Methanobrevibacter and Methanosphaera. Overall, the results suggested that all three of these nitrooxy compounds could specifically inhibit rumen methanogenesis, but NPD and NG were much more efficient than DNP at rumen methane mitigation.

  2. Synthesis, characterization, crystal structure and theoretical study of a compound with benzodiazole ring: antimicrobial activity and DNA binding.

    Science.gov (United States)

    Latha, P; Kodisundaram, P; Sundararajan, M L; Jeyakumar, T

    2014-08-14

    2-(Thiophen-2-yl)-1-((thiophen-2-yl)methyl)-1H-1,3-benzodiazole (HL) is synthesized and characterized by elemental analysis, UV-Vis, FT-IR, (1)H, (13)C NMR, mass spectra, scanning electron microscope (SEM) and single crystal X-ray diffraction. The crystal structure is stabilized by intermolecular CH⋯N and CH⋯π interactions. The molecular structure is also optimized at the B3LYP/6-31G level using density functional theory (DFT). The structural parameters from the theory are nearer to those of crystal, the calculated total energy of coordination is -1522.814a.u. The energy of HOMO-LUMO and the energy gap are -0.20718, -0.04314, 0.16404a.u, respectively. All data obtained from the spectral studies support the structural properties of the compound HL. The benzimidazole ring is essentially planar. The in vitro biological screening effects of the synthesized compound is tested against four bacterial and four fungal strains by well diffusion method. Antioxidant property and DNA binding behaviour of the compound has been investigated using spectrophotometric method. Copyright © 2014 Elsevier B.V. All rights reserved.

  3. X-ray photoelectron spectra structure of actinide compounds stipulated by electrons of the inner valence molecular orbitals (IVMO)

    International Nuclear Information System (INIS)

    Teterin, Yu. A.; Ivanov, K. E.

    1997-01-01

    Development of precise X-ray photoelectron spectroscopy using X-ray radiation hν< 1.5 KeV allowed to carry out immediate investigations of fine spectra structure of both weakly bond and deep electrons. Based on the experiments and the obtained results it may be concluded: 1. Under favourable conditions the inner valence molecular orbitals (IVMO) may form in all actinide compounds. 2. The XPS spectra fine structure stipulated by IVMO electrons allows to judge upon the degree of participation of the filled AO electrons in the chemical bond, on the structure o considered atom close environment and the bond lengths in compounds. For amorphous compounds the obtaining of such data based on X-ray structure analysis is restricted. 3. The summary contribution of IVMO electrons to the absolute value of the chemical bonding is comparable with the corresponding value of OMO electrons contribution to the atomic bonding. This fact is very important and new in chemistry. (author)

  4. A Structure-Activity Relationship (SAR Study of Neolignan Compounds with Anti-schistosomiasis Activity

    Directory of Open Access Journals (Sweden)

    Alves Claúdio N.

    2002-01-01

    Full Text Available A set of eighteen neolignan derivative compounds with anti-schistosomiasis activity was studied by using the quantum mechanical semi-empirical method PM3 and other theoretical methods in order to calculate selected molecular properties (variables or descriptors to be correlated to their biological activities. Exploratory data analysis (principal component analysis, PCA, and hierarchical cluster analysis, HCA, discriminant analysis (DA and the Kth nearest neighbor (KNN method were employed for obtaining possible relationships between the calculated descriptors and the biological activities studied and predicting the anti-schistosomiasis activity of new compounds from a test set. The molecular descriptors responsible for the separation between active and inactive compounds were: hydration energy (HE, molecular refractivity (MR and charge on the C19 carbon atom (Q19. These descriptors give information on the kind of interaction that can occur between the compounds and their respective biological receptor. The prediction study was done with a new set of ten derivative compounds by using the PCA, HCA, DA and KNN methods and only five of them were predicted as active against schistosomiasis.

  5. Structures of endothiapepsin-fragment complexes from crystallographic fragment screening using a novel, diverse and affordable 96-compound fragment library.

    Science.gov (United States)

    Huschmann, Franziska U; Linnik, Janina; Sparta, Karine; Ühlein, Monika; Wang, Xiaojie; Metz, Alexander; Schiebel, Johannes; Heine, Andreas; Klebe, Gerhard; Weiss, Manfred S; Mueller, Uwe

    2016-05-01

    Crystallographic screening of the binding of small organic compounds (termed fragments) to proteins is increasingly important for medicinal chemistry-oriented drug discovery. To enable such experiments in a widespread manner, an affordable 96-compound library has been assembled for fragment screening in both academia and industry. The library is selected from already existing protein-ligand structures and is characterized by a broad ligand diversity, including buffer ingredients, carbohydrates, nucleotides, amino acids, peptide-like fragments and various drug-like organic compounds. When applied to the model protease endothiapepsin in a crystallographic screening experiment, a hit rate of nearly 10% was obtained. In comparison to other fragment libraries and considering that no pre-screening was performed, this hit rate is remarkably high. This demonstrates the general suitability of the selected compounds for an initial fragment-screening campaign. The library composition, experimental considerations and time requirements for a complete crystallographic fragment-screening campaign are discussed as well as the nine fully refined obtained endothiapepsin-fragment structures. While most of the fragments bind close to the catalytic centre of endothiapepsin in poses that have been observed previously, two fragments address new sites on the protein surface. ITC measurements show that the fragments bind to endothiapepsin with millimolar affinity.

  6. Structures of endothiapepsin–fragment complexes from crystallographic fragment screening using a novel, diverse and affordable 96-compound fragment library

    Science.gov (United States)

    Huschmann, Franziska U.; Linnik, Janina; Sparta, Karine; Ühlein, Monika; Wang, Xiaojie; Metz, Alexander; Schiebel, Johannes; Heine, Andreas; Klebe, Gerhard; Weiss, Manfred S.; Mueller, Uwe

    2016-01-01

    Crystallographic screening of the binding of small organic compounds (termed fragments) to proteins is increasingly important for medicinal chemistry-oriented drug discovery. To enable such experiments in a widespread manner, an affordable 96-compound library has been assembled for fragment screening in both academia and industry. The library is selected from already existing protein–ligand structures and is characterized by a broad ligand diversity, including buffer ingredients, carbohydrates, nucleotides, amino acids, peptide-like fragments and various drug-like organic compounds. When applied to the model protease endothiapepsin in a crystallographic screening experiment, a hit rate of nearly 10% was obtained. In comparison to other fragment libraries and considering that no pre-screening was performed, this hit rate is remarkably high. This demonstrates the general suitability of the selected compounds for an initial fragment-screening campaign. The library composition, experimental considerations and time requirements for a complete crystallographic fragment-screening campaign are discussed as well as the nine fully refined obtained endothiapepsin–fragment structures. While most of the fragments bind close to the catalytic centre of endothiapepsin in poses that have been observed previously, two fragments address new sites on the protein surface. ITC measurements show that the fragments bind to endothiapepsin with millimolar affinity. PMID:27139825

  7. Propagating particle density fluctuations in molten NaCl

    International Nuclear Information System (INIS)

    Demmel, F.; Hosokawa, S.; Pilgrim, W.-C.; Lorenzen, M.

    2004-01-01

    In this paper we present the observation of acoustic modes in the spectra of molten NaCl measured over a large momentum transfer range using synchrotron radiation. A surprisingly large positive dispersion was deduced with a mode velocity exceeding the adiabatic value by nearly 70%. The large effect seems to be describable as a viscoelastic reaction of the liquid. Additionally, the derived dispersion resembles the Q-ω relation of the acoustic modes in liquid sodium. As an explanation for the large positive dispersion we propose that the density fluctuations in molten NaCl can be interpreted as a decoupled motion of the lighter and smaller cations on a nearly resting anionic background. These molten alkali halide measurements are the first experimental evidences for the so-called fast sound in a binary ionic liquid

  8. Tolerance of soil flagellates to increased NaCl levels

    DEFF Research Database (Denmark)

    Ekelund, Flemming

    2002-01-01

    The ability of heterotrophic flagellates to survive and adapt to increasing salinities was investigated in this study. Whole soil samples were subjected to salinities corresponding to marine conditions and clonal cultures were used to perform growth and adaptation experiments at a wide range...... of different salinities (0-50 ppm). More morphotypes tolerant to elevated NaCl levels were found in road verge soil that was heavily exposed to de-icing salt than in less exposed soils, though there were fewer tolerant than intolerant morphotypes in all soils examined. Heterotrophic flagellates isolated...... on a freshwater medium from a non-exposed soil were unable to thrive at salinities above 15 ppt, and showed reduced growth rates even at low salt salinities (1-5 ppt). The findings suggest that heterotrophic soil flagellates are less tolerant to NaCl than their aquatic relatives, possibly due to their long...

  9. Synthesis and structural investigation of new Co1-xNixTeO4 (x = 0, 0.2, 0.5, 0.8 and 1) compounds

    Science.gov (United States)

    Patel, Akhilesh K.; Singh, Harishchandra; Suresh, K. G.

    2018-05-01

    The new polycrystalline compounds Co1-xNixTeO4 (x = 0, 0.2, 0.5, 0.8 and 1) were prepared by sol-gel method and their structural properties have been studied. Structural investigation through Rietveld method shows monoclinic structure with space group P21/c for all compounds. All compounds polyhedral structure found to be in octahedral form with cations (M) at the center and six oxygen atoms at corner of octahedral structure. The lattice parameters variation with Ni substitution are found to be decreasing with Ni substitution.

  10. Microwave assistant synthesis, crystal structure and biological activity of a 1,2,4-triazole compound

    International Nuclear Information System (INIS)

    Ke, W.; Sun, N.B.

    2013-01-01

    The title compound (C/sub 17/H/sub 14/F/sub 2/N/sub 4/SO) were synthesized and recrystallized from CH/sub 3/CN. The compound was characterized by 1h-nmr, ftir, ms, hrms and x-ray diffraction. the compound crystallized in the monoclinic space group c2/c with a = 27.532(6), b 8.9596(18), c 14.609(3) alpha = 90, beta = 112.59(3), lambda =90 degree, gamma = 3327.1(12) alpha 3, z = 8 and r = 0.0327 for 2596 observed reflections with 1 > 2 (i). x-ray analysis reveals that not only intermolecular N-H-N interactions, but also C-H Pie stacking interactions exist in the adjacent molecules. The biological activities results showed that it exhibited significant herbicidal activity towards brassica napus. (author)

  11. Synthesis and biological activity of sulfur compounds showing structural analogy with combretastatin A-4

    Energy Technology Data Exchange (ETDEWEB)

    Santos, Edson dos A. dos; Prado, Paulo C.; Carvalho, Wanderley R. de; Lima, Ricardo V. de; Beatriz, Adilson; Lima, Denis P. de, E-mail: denis.lima@ufms.br [Universidade Federal de Mato Grosso do Sul (UFMS), Campo Grande, MS (Brazil). Departamento de Quimica; Hamel, Ernest [Screening Technologies Branch, Developmental Therapeutics Program, Division of Cancer Treatment and Diagnosis, National Cancer Institute at Frederick, National Institutes of Health, Frederick, MD (United States); Dyba, Marzena A. [Basic Science Program , SAIC-Frederick, Inc., Structural Biophysics Laboratory National Cancer Institute, Frederick, MD (United States); Albuquerque, Sergio [Universidade de Sao Paulo (USP), Ribeirao Preto, SP (Brazil). Faculdade de Ciencias Farmaceuticas

    2013-09-01

    We extended our previous exploration of sulfur bridges as bioisosteric replacements for atoms forming the bridge between the aromatic rings of combretastatin A-4. Employing coupling reactions between 5-iodo-1,2,3-trimethoxybenzene and substituted thiols, followed by oxidation to sulfones with m-CPBA, different locations for attaching the sulfur atom to ring A through the synthesis of nine compounds were examined. Antitubulin activity was performed with electrophoretically homogenous bovine brain tubulin, and activity occurred with the 1,2,3-trimethoxy-4-[(4-methoxyphenyl)thio]benzene (12), while the other compounds were inactive. The compounds were also tested for leishmanicidal activity using promastigote forms of Leishmania braziliensis (MHOM/BR175/M2904),and the greatest activity was observed with 1,2,3-trimethoxy-4-(phenylthio)benzene (10) and 1,2,3-trimethoxy-4-[(4-methoxyphenyl) sulfinyl]benzene (15). (author)

  12. Ultrasonic cavitation erosion of Ti in 0.35% NaCl solution with bubbling oxygen and nitrogen.

    Science.gov (United States)

    Li, D G; Wang, J D; Chen, D R; Liang, P

    2015-09-01

    The influences of oxygen and nitrogen on the ultrasonic cavitation erosion of Ti in 0.35%NaCl solution at room temperature, were investigated using a magnetostrictive-induced ultrasonic cavitation erosion (CE) facility and scanning electron microscopy (SEM). The roles of oxygen and nitrogen in the composition and the electronic property of the passive film on Ti, were studied by Mott-Schottky plot and X-ray photoelectron spectroscopy (XPS). The results showed that the mass loss of Ti in 0.35%NaCl solution increased with increasing cavitation time. Bubbling oxygen can evidently increase the resistance of ultrasonic cavitation erosion comparing with bubbling nitrogen. XPS results showed that the thickness of the passive film on Ti in 0.35%NaCl solution in the case of bubbling oxygen for 3 weeks, was about 7 nm, and the passive film was mainly composed of TiO2 with an anatase structure. While TiO2 with a rutile structure was found to be the major component of the passive film on Ti in 0.35%NaCl solution in the case of bubbling nitrogen for 3 weeks, and the film thickness was 5 nm. The results extracted from Mott-Schottky plot showed that the passive film on Ti in the case of bubbling oxygen had more donor density than the passive film on Ti in the case of bubbling nitrogen. Copyright © 2015 Elsevier B.V. All rights reserved.

  13. Real structure and selected properties of the superconducting intermetallic compound V3Si

    International Nuclear Information System (INIS)

    Kleinstueck, K.; Kraemer, U.; Paufler, P.; Ullrich, H.J.

    1980-01-01

    Plasticity and electro-plastic effects have been detected at temperatures above 1200 0 C in the intermetallic compound V 3 Si which can not plastically be deformed under normal conditions. The mechanisms of plastic deformation were elucidated. The critical temperature and the critical current density could be altered by plastic deformation. It was found that the mechanisms of plastic deformation as well as the alteration of the critical parameters are dependent on the chemical composition of the intermetallic compound within the range of homogeneity. For measuring such alterations Kossel's interference method was used. Intense plastic deformation of crystals resulted in an influence on the martensite transformation

  14. In search of new lead compounds for trypanosomiasis drug design: A protein structure-based linked-fragment approach

    Science.gov (United States)

    Verlinde, Christophe L. M. J.; Rudenko, Gabrielle; Hol, Wim G. J.

    1992-04-01

    A modular method for pursuing structure-based inhibitor design in the framework of a design cycle is presented. The approach entails four stages: (1) a design pathway is defined in the three-dimensional structure of a target protein; (2) this pathway is divided into subregions; (3) complementary building blocks, also called fragments, are designed in each subregion; complementarity is defined in terms of shape, hydrophobicity, hydrogen bond properties and electrostatics; and (4) fragments from different subregions are linked into potential lead compounds. Stages (3) and (4) are qualitatively guided by force-field calculations. In addition, the designed fragments serve as entries for retrieving existing compounds from chemical databases. This linked-fragment approach has been applied in the design of potentially selective inhibitors of triosephosphate isomerase from Trypanosoma brucei, the causative agent of sleeping sickness.

  15. Temperature dependence of thermal pressure for NaCl

    Science.gov (United States)

    Singh, Chandra K.; Pande, Brijesh K.; Pandey, Anjani K.

    2018-05-01

    Engineering applications of the materials can be explored upto the desired limit of accuracy with the better knowledge of its mechanical and thermal properties such as ductility, brittleness and Thermal Pressure. For the resistance to fracture (K) and plastic deformation (G) the ratio K/G is treated as an indication of ductile or brittle character of solids. In the present work we have tested the condition of ductility and brittleness with the calculated values of K/G for the NaCl. It is concluded that the nature of NaCl can be predicted upto high temperature simply with the knowledge of its elastic stiffness constant only. Thermoelastic properties of materials at high temperature is directly related to thermal pressure and volume expansion of the materials. An expression for the temperature dependence of thermal pressure is formulated using basic thermodynamic identities. It is observed that thermal pressure ΔPth calculated for NaCl by using Kushwah formulation is in good agreement with the experimental values also the thermal pressure increases with the increase in temperature.

  16. Electronic structure studies of ferro-pnictide superconductors and their parent compounds using angle-resolved photoemission spectroscopy (ARPES)

    International Nuclear Information System (INIS)

    Setti, Thirupathaiah

    2011-01-01

    The discovery of high temperature superconductivity in the iron pnictide compound LaO 1-x F x FeAs with T c = 26 K as created enormous interest in the high-T c superconductor community. So far, four prototypes of crystal structures have been found in the Fe-pnictide family. All four show a structural deformation followed or accompanied by a magnetic transition from a high temperature paramagnetic conductor to a low temperature antiferromagnetic metal whose transition temperature T N varies between the compounds. Charge carrier doping, isovalent substitution of the As atoms or the application of pressure suppresses the antiferromagnetic spin density wave (SDW) order and leads to a superconducting phase. More recently high Tc superconductivity has been also detected in iron chalchogenides with similar normal state properties. Since superconductivity is instability of the normal state, the study of normal state electronic structure in comparison with superconducting state could reveal important information on the pairing mechanism. Therefore, it is most important to study the electronic structure of these new superconductors, i.e., to determine Fermi surfaces and band dispersions near the Fermi level at the high symmetry points in order to obtain a microscopic understanding of the superconducting properties. Using the technique angle-resolved photoemission spectroscopy (ARPES) one measures the electrons ejected from a sample when photons impinge on it. In this way one can map the Fermi surface which provides useful information regarding the physics behind the Fermi surface topology of high T c superconductors. Furthermore, this technique provides information on the band dispersion, the orbital character of the bands, the effective mass, the coupling to bosonic excitations, and the superconducting gap. This emphasizes the importance of studying the electronic structure of the newly discovered Fe-pnictides using ARPES. In this work we have studied the electronic

  17. Electronic structure studies of ferro-pnictide superconductors and their parent compounds using angle-resolved photoemission spectroscopy (ARPES)

    Energy Technology Data Exchange (ETDEWEB)

    Setti, Thirupathaiah

    2011-07-14

    The discovery of high temperature superconductivity in the iron pnictide compound LaO{sub 1-x}F{sub x}FeAs with T{sub c} = 26 K as created enormous interest in the high-T{sub c} superconductor community. So far, four prototypes of crystal structures have been found in the Fe-pnictide family. All four show a structural deformation followed or accompanied by a magnetic transition from a high temperature paramagnetic conductor to a low temperature antiferromagnetic metal whose transition temperature T{sub N} varies between the compounds. Charge carrier doping, isovalent substitution of the As atoms or the application of pressure suppresses the antiferromagnetic spin density wave (SDW) order and leads to a superconducting phase. More recently high Tc superconductivity has been also detected in iron chalchogenides with similar normal state properties. Since superconductivity is instability of the normal state, the study of normal state electronic structure in comparison with superconducting state could reveal important information on the pairing mechanism. Therefore, it is most important to study the electronic structure of these new superconductors, i.e., to determine Fermi surfaces and band dispersions near the Fermi level at the high symmetry points in order to obtain a microscopic understanding of the superconducting properties. Using the technique angle-resolved photoemission spectroscopy (ARPES) one measures the electrons ejected from a sample when photons impinge on it. In this way one can map the Fermi surface which provides useful information regarding the physics behind the Fermi surface topology of high T{sub c} superconductors. Furthermore, this technique provides information on the band dispersion, the orbital character of the bands, the effective mass, the coupling to bosonic excitations, and the superconducting gap. This emphasizes the importance of studying the electronic structure of the newly discovered Fe-pnictides using ARPES. In this work we have

  18. A set of triple-resonance nuclear magnetic resonance experiments for structural characterization of organophosphorus compounds in mixture samples

    Energy Technology Data Exchange (ETDEWEB)

    Koskela, Harri, E-mail: Harri.T.Koskela@helsinki.fi [VERIFIN, University of Helsinki, P.O. Box 55, FIN-00014 Helsinki (Finland)

    2012-11-02

    Highlights: Black-Right-Pointing-Pointer New {sup 1}H, {sup 13}C, {sup 31}P triple-resonance NMR pulse experiments. Black-Right-Pointing-Pointer Analysis of organophosphorus (OP) compounds in complex matrix. Black-Right-Pointing-Pointer Selective extraction of {sup 1}H, {sup 31}P, and {sup 13}C chemical shifts and connectivities. Black-Right-Pointing-Pointer More precise NMR identification of OP nerve agents and their degradation products. - Abstract: The {sup 1}H, {sup 13}C correlation NMR spectroscopy utilizes J{sub CH} couplings in molecules, and provides important structural information from small organic molecules in the form of carbon chemical shifts and carbon-proton connectivities. The full potential of the {sup 1}H, {sup 13}C correlation NMR spectroscopy has not been realized in the Chemical Weapons Convention (CWC) related verification analyses due to the sample matrix, which usually contains a high amount of non-related compounds obscuring the correlations of the relevant compounds. Here, the results of the application of {sup 1}H, {sup 13}C, {sup 31}P triple-resonance NMR spectroscopy in characterization of OP compounds related to the CWC are presented. With a set of two-dimensional triple-resonance experiments the J{sub HP}, J{sub CH} and J{sub PC} couplings are utilized to map the connectivities of the atoms in OP compounds and to extract the carbon chemical shift information. With the use of the proposed pulse sequences the correlations from the OP compounds can be recorded without significant artifacts from the non-OP compound impurities in the sample. Further selectivity of the observed correlations is achieved with the application of phosphorus band-selective pulse in the pulse sequences to assist the analysis of multiple OP compounds in mixture samples. The use of the triple-resonance experiments in the analysis of a complex sample is shown with a test mixture containing typical scheduled OP compounds, including the characteristic degradation

  19. A novel isoindoline, porritoxin sulfonic acid, from Alternaria porri and the structure-phytotoxicity correlation of its related compounds.

    Science.gov (United States)

    Horiuchi, Masayuki; Ohnishi, Keiichiro; Iwase, Noriyasu; Nakajima, Yoshikazu; Tounai, Kenji; Yamashita, Masakazu; Yamada, Yasumasa

    2003-07-01

    Novel zinniol-related compound 3, named porritoxin sulfonic acid, with an isoindoline skeleton was isolated from the culture liquid of Alternaria porri. The structure was determined to be 2-(2"-sulfoethyl)-4-methoxy-5-methyl-6-(3'-methyl-2'-butenyloxy)-2,3-dihydro-1H-isoindol-1-one. The phytotoxic activities of three isoindolines (1-3) were evaluated in a seedling-growth assay against stone leek and lettuce.

  20. First-Principles Study of the Li-Mg-N-H System: Compound Structures and Hydrogen Storage Properties

    Science.gov (United States)

    Michel, Kyle; Ozolins, Vidvuds

    2009-03-01

    The Li-Mg-N-H system is studied with the addition of the Li4Mg(NH)3, MgNH, and Li4NH compounds using first-principles density-functional theory (DFT) calculations. A structure for the mixed imide Li4Mg(NH)3 is proposed, belonging to the Imm2 space group. A new structure for Li2Mg(NH)2 is given that has Pca21 symmetry; this compound has been previously reported as having Iba2 symmetry. The stability of the Li4Mg-imide is studied with respect to its decomposition reactions. The static, zero-point (ZPE), and vibrational energies of all relevant compounds belonging to this system are reported along with their predicted lowest-energy structures. Dehydrogenation reactions are presented that involve these phases and which are found to be spontaneously occurring within 400 K of room temperature. It is predicted that mixing LiH, LiNH2, and Li2Mg(NH)2 at 505 K will form Li4Mg(NH)3 with the release of 2.04 wt. % H2.

  1. Crystal and magnetic structure of TbFe{sub 0.25}Ge{sub 2} compound

    Energy Technology Data Exchange (ETDEWEB)

    Gil, A., E-mail: a.gil@ajd.czest.pl [Faculty of Mathematics and Natural Sciences, Jan Długosz University in Częstochowa, Armii Krajowej 13/15, 42-200 Częstochowa (Poland); Hoser, A. [Helmholtz-Zentrum Berlin für Materialien und Energie GmbH, Hahn-Meitner-Platz 1, 14-109 Berlin (Germany); Penc, B.; Szytuła, A. [M. Smoluchowski Institute of Physics, Jagiellonian University, Reymonta 4, 30-059 Kraków (Poland)

    2013-10-15

    The crystal and magnetic structure of polycrystalline TbFe{sub 0.25}Ge{sub 2} sample have been determined. X-ray and neutron diffraction studies indicate that this compound has the orthorhombic CeNiSi{sub 2}-type crystal structure (space group Cmcm). The magnetic ordering, based on the neutron diffraction data in low temperature, is described by two components: a collinear antiferromagnetic G-type and a cosine-wave modulated one. In the collinear G-type structure the Tb magnetic moment is equal to 3.81(5) µ{sub B} and it is parallel to the c-axis. The modulated structure is described by the propagation vector k=(0.460(8), 0, 0.305(1)), the Tb magnetic moment equals 7.75(8) µ{sub B,} lies in b–c and forms an angle 23(2)° with the c-axis. The collinear component decreases to zero at 22.6 K while the modulated one at 190.8 K. - Highlights: • We determine crystal and magnetic structure of TbFe{sub 0.25}Ge{sub 2} compound. • We compare the results with other TbT{sub x}Ge{sub 2} compounds. • We observe the complex magnetic structure in TbFe{sub 0.25}Ge{sub 2} with two components: collinear and cosine-wave modulated. • T (3d) element have got significant influence on the interactions in Tb sublattice.

  2. Three-dimensional flow structure and patterns of bed shear stress in an evolving compound meander bend

    Science.gov (United States)

    Engel, Frank; Rhoads, Bruce L.

    2016-01-01

    Compound meander bends with multiple lobes of maximum curvature are common in actively evolving lowland rivers. Interaction among spatial patterns of mean flow, turbulence, bed morphology, bank failures and channel migration in compound bends is poorly understood. In this paper, acoustic Doppler current profiler (ADCP) measurements of the three-dimensional (3D) flow velocities in a compound bend are examined to evaluate the influence of channel curvature and hydrologic variability on the structure of flow within the bend. Flow structure at various flow stages is related to changes in bed morphology over the study timeframe. Increases in local curvature within the upstream lobe of the bend reduce outer bank velocities at morphologically significant flows, creating a region that protects the bank from high momentum flow and high bed shear stresses. The dimensionless radius of curvature in the upstream lobe is one-third less than that of the downstream lobe, with average bank erosion rates less than half of the erosion rates for the downstream lobe. Higher bank erosion rates within the downstream lobe correspond to the shift in a core of high velocity and bed shear stresses toward the outer bank as flow moves through the two lobes. These erosion patterns provide a mechanism for continued migration of the downstream lobe in the near future. Bed material size distributions within the bend correspond to spatial patterns of bed shear stress magnitudes, indicating that bed material sorting within the bend is governed by bed shear stress. Results suggest that patterns of flow, sediment entrainment, and planform evolution in compound meander bends are more complex than in simple meander bends. Moreover, interactions among local influences on the flow, such as woody debris, local topographic steering, and locally high curvature, tend to cause compound bends to evolve toward increasing planform complexity over time rather than stable configurations.

  3. Structure family and polymorphous phase transition in the compounds with soft sublattice: Cu{sub 2}Se as an example

    Energy Technology Data Exchange (ETDEWEB)

    Qiu, Wujie [Department of Physics, East China Normal University, Shanghai 200241 (China); State Key Laboratory of High Performance Ceramics and Superfine Microstructure, Shanghai Institute of Ceramics, Chinese Academy of Sciences, Shanghai 200050 (China); Lu, Ping; Yuan, Xun; Liu, Huili; Shi, Xun; Chen, Lidong [State Key Laboratory of High Performance Ceramics and Superfine Microstructure, Shanghai Institute of Ceramics, Chinese Academy of Sciences, Shanghai 200050 (China); CAS Key Laboratory of Energy conversion Materials, Shanghai Institute of Ceramics, Chinese Academy of Sciences, Shanghai 200050 (China); Xu, Fangfang; Wu, Lihua [State Key Laboratory of High Performance Ceramics and Superfine Microstructure, Shanghai Institute of Ceramics, Chinese Academy of Sciences, Shanghai 200050 (China); Ke, Xuezhi, E-mail: wqzhang@mail.sic.ac.cn, E-mail: xzke@phy.ecnu.edu.cn, E-mail: jihuiy@uw.edu [Department of Physics, East China Normal University, Shanghai 200241 (China); Yang, Jiong [Materials Genome Institute, Shanghai University, Shanghai 200444 (China); Yang, Jihui, E-mail: wqzhang@mail.sic.ac.cn, E-mail: xzke@phy.ecnu.edu.cn, E-mail: jihuiy@uw.edu [Materials Science and Engineering Department, University of Washington, Seattle, Washington 98195 (United States); Zhang, Wenqing, E-mail: wqzhang@mail.sic.ac.cn, E-mail: xzke@phy.ecnu.edu.cn, E-mail: jihuiy@uw.edu [State Key Laboratory of High Performance Ceramics and Superfine Microstructure, Shanghai Institute of Ceramics, Chinese Academy of Sciences, Shanghai 200050 (China); Materials Genome Institute, Shanghai University, Shanghai 200444 (China)

    2016-05-21

    Quite a few interesting but controversial phenomena, such as simple chemical composition but complex structures, well-defined high-temperature cubic structure but intriguing phase transition, coexist in Cu{sub 2}Se, originating from the relatively rigid Se framework and “soft” Cu sublattice. However, the electrical transport properties are almost uninfluenced by such complex substructures, which make Cu{sub 2}Se a promising high-performance thermoelectric compound with extremely low thermal conductivity and good power factor. Our work reveals that the crystal structure of Cu{sub 2}Se at the temperature below the phase-transition point (∼400 K) should have a group of candidate structures that all contain a Se-dominated face-centered-cubic-like layered framework but nearly random site occupancy of atoms from the “soft” Cu sublattice. The energy differences among those structures are very low, implying the coexistence of various structures and thus an intrinsic structure complexity with a Se-based framework. Detailed analyses indicate that observed structures should be a random stacking of those representative structure units. The transition energy barriers between each two of those structures are estimated to be zero, leading to a polymorphous phase transition of Cu{sub 2}Se at increasing temperature. Those are all consistent with experimental observations.

  4. A new one-dimensional compound: Synthesis and structure of InNb3(Se2)6

    International Nuclear Information System (INIS)

    Deng Shuiquan; Zhuang Honghui; Huang Jinshun; Huang Jingling

    1993-01-01

    The new one-dimensional compound, indium niobium selenide, was synthesized by high-temperature solid-state reactions. The structure is composed of [Nb 3 (Se 2 ) 6 ] ∞ chains running along the c axis with In atoms intercalated between these chains. All the Nb atoms have rectangular antiprismatic coordination environments. All the Se atoms in the structure are in the form of Se 2 dimers with Se-Se distances of 2.325(2) and 2.356(2) A. (orig.)

  5. The angular structure of ONC201, a TRAIL pathway-inducing compound, determines its potent anti-cancer activity.

    Science.gov (United States)

    Wagner, Jessica; Kline, Christina Leah; Pottorf, Richard S; Nallaganchu, Bhaskara Rao; Olson, Gary L; Dicker, David T; Allen, Joshua E; El-Deiry, Wafik S

    2014-12-30

    We previously identified TRAIL-inducing compound 10 (TIC10), also known as NSC350625 or ONC201, from a NCI chemical library screen as a small molecule that has potent anti-tumor efficacy and a benign safety profile in preclinical cancer models. The chemical structure that was originally published by Stahle, et. al. in the patent literature was described as an imidazo[1,2-a]pyrido[4,3-d]pyrimidine derivative. The NCI and others generally accepted this as the correct structure, which was consistent with the mass spectrometry analysis outlined in the publication by Allen et. al. that first reported the molecule's anticancer properties. A recent publication demonstrated that the chemical structure of ONC201 material from the NCI is an angular [3,4-e] isomer of the originally disclosed, linear [4,3-d] structure. Here we confirm by NMR and X-ray structural analysis of the dihydrochloride salt form that the ONC201 material produced by Oncoceutics is the angular [3,4-e] structure and not the linear structure originally depicted in the patent literature and by the NCI. Similarly, in accordance with our biological evaluation, the previously disclosed anti-cancer activity is associated with the angular structure and not the linear isomer. Together these studies confirm that ONC201, produced by Oncoceutics or obtained from the NCI, possesses an angular [3,4-e] structure that represents the highly active anti-cancer compound utilized in prior preclinical studies and now entering clinical trials in advanced cancers.

  6. Interactions between radionuclides and organic colloids. Structure and reactivity of humic compounds; Interactions entre radionucleides et colloides organiques. Structure et reactivite des substances humiques

    Energy Technology Data Exchange (ETDEWEB)

    Plancque, G

    2001-09-01

    Humic compounds are the main organic colloids present in natural waters. These compounds can significantly modify the speciation of metals and control their properties, like migration, toxicity or bio-availability. It is thus important to study their speciation in conditions representative to those encountered in the natural environment. The aim of this work is to analyze the reactivity of these humic compounds. Two spectroscopic techniques have been used: the time-resolution laser spectro-fluorimetry, limited to the study of fluorescent elements, and the electro-spray source mass spectroscopy which requires the development of specific protocols for all elements of the periodic classification system. Europium, a fluorescent element analogue to trivalent actinides, has been chosen as test-metal for the intercomparison of both spectroscopic techniques. The first technique has permitted to determine the inorganic and organic speciation (spectra and lifetime of europium hydroxides and carbonates, and constants of interaction with humic acids, respectively). The limitations of this technique in the study of inorganic speciation has been evidenced. Humic compounds have a badly defined structure. The use of high-resolution mass spectroscopy has permitted to propose in a direct and experimental way, a molecular structure of aquatic fulvic acids in agreement with their known physico-chemical properties. (J.S.)

  7. Magnetic structure and physical properties of the multiferroic compound PrMn{sub 2}O{sub 5}

    Energy Technology Data Exchange (ETDEWEB)

    Doubrovsky, C. [Laboratoire de Physique des Solides, Universite Paris-Sud, CNRS-UMR 8502, 91405 Orsay Cedex (France); Andre, G. [Laboratoire Leon Brillouin, CEA-CNRS UMR 12, 91191 Gif-sur-Yvette Cedex (France); Bouquet, F. [Laboratoire de Physique des Solides, Universite Paris-Sud, CNRS-UMR 8502, 91405 Orsay Cedex (France); Elkaim, E. [Soleil Synchrotron, 91191 Gif-sur-Yvette Cedex (France); Li, M.; Greenblatt, M. [Department of Chemistry and Chemical Biology, Rutgers, The State University of New Jersey, Piscataway, NJ 08854 (United States); Foury-Leylekian, P., E-mail: pascale.foury@u-psud.fr [Laboratoire de Physique des Solides, Universite Paris-Sud, CNRS-UMR 8502, 91405 Orsay Cedex (France)

    2012-06-01

    RMn{sub 2}O{sub 5} (R=lanthanide, Bi, Y) multiferroic compounds are intensively studied for their potential application in the spintronic field. In these systems, the key issue is to understand the origin of the strong coupling between the ferroelectric and magnetic orders and to investigate the influence of the nature of the R ions in this coupling. While the phase diagram of RMn{sub 2}O{sub 5} compounds with small R size is well established, this of large R size compounds is missing due to the lack of samples originating with difficulties of synthesis. We present in this paper the first investigation of the thermodynamic, structural and magnetic properties of high quality polycrystalline PrMn{sub 2}O{sub 5} samples. Our work shows that PrMn{sub 2}O{sub 5} presents two magnetic transitions corresponding to commensurate magnetic orderings. We also evidence a weak lattice effect coupled to the magnetic order. Our results point out that the physical properties of PrMn{sub 2}O{sub 5} differ from those of the parent compounds with magnetic R ions.

  8. Synthesis and biological activity of chimeric structures derived from the cytotoxic natural compounds dolastatin 10 and dolastatin 15.

    Science.gov (United States)

    Poncet, J; Busquet, M; Roux, F; Pierré, A; Atassi, G; Jouin, P

    1998-04-23

    The natural cytotoxic compounds dolastatins 10 and 15 exhibit great similarities in structure and in their biological activity profiles. Two compounds (1 and 2) formed by interchanging the dolaisoleuine residue of dolastatin 10 and the MeVal-Pro dipeptide of dolastatin 15 were synthesized in order to evaluate the possible equivalence of these units. These compounds can be considered as chimeras of dolastatins 10 and 15 formed by the N-terminal part of the former and the C-terminal part of the latter and vice versa. Both analogues exhibited a marked decrease in their cytotoxic activity but showed similar differential cytotoxicity with regard to the cell lines assayed compared with the parent compounds. HT-29 cell line was the least sensitive one. However, this activity was in the nanomolar level and close to that of vincristine. The differences in their effect on tubulin polymerization were less pronounced. We confirmed the already known crucial role of the Dil residue in this assay. The nonequivalence of the Dil unit and the MeVal-Pro dipeptide probably reflects modification in the relative positions of the N-dimethylamino and the phenyl moieties.

  9. Structure and thermoelectric property of Te doped paracostibite CoSb1-xTexS compounds

    Science.gov (United States)

    You, Yonghui; Su, Xianli; Liu, Wei; Yan, Yonggao; Fu, Jiefei; Cheng, Xin; Zhang, Cheng; Tang, Xinfeng

    2018-06-01

    Paracostibite (CoSbS), a newly developed thermoelectric material, has aroused lots of interest due to its highly earth abundant and inexpensive constituent elements and potential application for thermoelectric power generation in the intermediate temperature range. Herein, a series of CoSb1-xTexS (x = 0-0.09) compounds were prepared by vacuum melting and annealing followed by SPS processing, and the effects of Te doping on the structure and thermoelectric properties were systematically investigated. Doping Te on the Sb site increases the carrier concentration up to 7.24 × 1020 cm-3 for CoSb0.93Te0.07S compound which is several orders of magnitude higher than that of un-doped CoSbS, and enhances the power factor. The maximum power factor of 14.07 μW cm-1 K-2 is attained at 900 K. Concomitantly, doping with Te on the Sb site leads to effective scattering of heat carrying phonon, accompanying with a strong suppression of the thermal conductivity with the increase of Te content, resulting in an increase of the ZT. A maximum ZT of 0.43 at 900 K is attained for CoSb0.93Te0.07S compound, which is 139% higher than that of un-doped CoSbS compound.

  10. Syntheses, structural variants and characterization of AInM′S4 (A=alkali metals, Tl; M′ = Ge, Sn) compounds; facile ion-exchange reactions of layered NaInSnS4 and KInSnS4 compounds

    International Nuclear Information System (INIS)

    Yohannan, Jinu P.; Vidyasagar, Kanamaluru

    2016-01-01

    Ten AInM′S 4 (A=alkali metals, Tl; M′= Ge, Sn) compounds with diverse structure types have been synthesized and characterized by single crystal and powder X-ray diffraction and a variety of spectroscopic methods. They are wide band gap semiconductors. KInGeS 4 (1-β), RbInGeS 4 (2), CsInGeS 4 (3-β), TlInGeS 4 (4-β), RbInSnS 4 (8-β) and CsInSnS 4 (9) compounds with three-dimensional BaGa 2 S 4 structure and CsInGeS 4 (3-α) and TlInGeS 4 (4-α) compounds with a layered TlInSiS 4 structure have tetrahedral [InM′S 4 ] − frameworks. On the other hand, LiInSnS 4 (5) with spinel structure and NaInSnS 4 (6), KInSnS 4 (7), RbInSnS 4 (8-α) and TlInSnS 4 (10) compounds with layered structure have octahedral [InM′S 4 ] − frameworks. NaInSnS 4 (6) and KInSnS 4 (7) compounds undergo facile topotactic ion-exchange, at room temperature, with various mono-, di- and tri-valent cations in aqueous medium to give rise to metastable layered phases. - Graphical abstract: NaInSnS 4 and KInSnS 4 compounds undergo, in aqueous medium at room temperature, facile topotactic ion-exchange with mono, di and trivalent cations. Display Omitted - Highlights: • Ten AInM′S 4 compounds with diverse structure types were synthesized. • They are wide band gap semiconductors. • NaInSnS 4 and KInSnS 4 compounds undergo facile topotactic ion-exchange at room temperature.

  11. STEEL CORD WITH A COMPLETE PENETRATION OF COMPOUND INTO THE STRUCTURE

    Directory of Open Access Journals (Sweden)

    A. V. Vedeneev

    2011-01-01

    Full Text Available It is shown that one of the perspective types of metal cord for breaker layer of automobile tires are the constructions with maximal degree of rubber compound penetration at vulcanization. the constructions and technologies of metal cord productions with full rubber penetration (FrP already in the process of treatment into rubber-cord cloth are developed at RUP “BMZ”.

  12. Higher order magnetic modulation structures in rare earth metal, alloys and compounds under extreme conditions

    International Nuclear Information System (INIS)

    Kawano, S.

    2003-01-01

    Magnetic materials consisting of rare earth ions form modulation structures such as a helical or sinusoidal structure caused by the oscillating magnetic interaction between rare earth ions due to RKKY magnetic interaction. These modulation structures, in some cases, develop further to higher order modulation structures by additional modulations caused by higher order crystalline electric field, magnetic interactions such as spin-lattice interaction, external magnetic field and pressure. The higher order modulation structures are observed in a spin-slip structure or a helifan structure in Ho, and a tilt helix structure in a TbEr alloy. Paramagnetic ions originated from frustration generate many magnetic phases under applied external magnetic field. KUR neutron diffraction groups have performed the development and adjustment of high-pressure instruments and external magnetic fields for neutron diffraction spectrometers. The studies of 'neutron diffraction under extreme conditions' by the seven groups are described in this report. (Y. Kazumata)

  13. NaCl salinity affects lateral root development in Plantago maritima

    NARCIS (Netherlands)

    Rubinigg, M; Wenisch, J; Elzenga, JTM; Stulen, [No Value

    2004-01-01

    Root growth and morphology were assessed weekly in hydroponically-grown seedlings of the halophyte Plantago maritima L. during exposure to 0, 50, 100 and 200 mM NaCl for 21 d. Relative growth rate was reduced by 25% at 200 mM NaCl. The lower NaCl treatments did not affect relative growth rates.

  14. Synthesis and Antiplatelet Activity of Antithrombotic Thiourea Compounds: Biological and Structure-Activity Relationship Studies

    Directory of Open Access Journals (Sweden)

    André Luiz Lourenço

    2015-04-01

    Full Text Available The incidence of hematological disorders has increased steadily in Western countries despite the advances in drug development. The high expression of the multi-resistance protein 4 in patients with transitory aspirin resistance, points to the importance of finding new molecules, including those that are not affected by these proteins. In this work, we describe the synthesis and biological evaluation of a series of N,N'-disubstituted thioureas derivatives using in vitro and in silico approaches. New designed compounds inhibit the arachidonic acid pathway in human platelets. The most active thioureas (compounds 3d, 3i, 3m and 3p displayed IC50 values ranging from 29 to 84 µM with direct influence over in vitro PGE2 and TXA2 formation. In silico evaluation of these compounds suggests that direct blockage of the tyrosyl-radical at the COX-1 active site is achieved by strong hydrophobic contacts as well as electrostatic interactions. A low toxicity profile of this series was observed through hemolytic, genotoxic and mutagenic assays. The most active thioureas were able to reduce both PGE2 and TXB2 production in human platelets, suggesting a direct inhibition of COX-1. These results reinforce their promising profile as lead antiplatelet agents for further in vivo experimental investigations.

  15. Structural variability in neptunium(V) oxalate compounds: synthesis and structural characterization of Na2NpO2(C2O4)OH.H2O.

    Science.gov (United States)

    Bean, Amanda C; Garcia, Eduardo; Scott, Brian L; Runde, Wolfgang

    2004-10-04

    Reaction of a (237)Np(V) stock solution in the presence of oxalic acid, calcium chloride, and sodium hydroxide under hydrothermal conditions produces single crystals of a neptunium(V) oxalate, Na(2)NpO(2)(C(2)O(4))OH.H(2)O. The structure consists of one-dimensional chains running down the a axis and is the first example of a neptunium(V) oxalate compound containing hydroxide anions.

  16. Thermoelectric and Structural Properties of Zr-/Hf-Based Half-Heusler Compounds Produced at a Large Scale

    Science.gov (United States)

    Zillmann, D.; Waag, A.; Peiner, E.; Feyand, M.-H.; Wolyniec, A.

    2018-02-01

    The half-Heusler (HH) systems are promising candidates for thermoelectric (TE) applications since they have shown high figures of merit ( zT) of ˜ 1, which are directly related to the energy conversion efficiency. To use HH compounds for TE devices, the materials must be phase-stable at operating temperatures up to 600°C. Currently, only a few HH compositions are available in large quantities. Hence, we focus on the TE and structural properties of three commercially available Zr-/Hf-based HH compounds in this publication. In particular, we evaluate the thermal conductivities and the figures of merit and critically discuss uncertainties and propagation error in the measurements. We find thermal conductivities of less than 6.0 W K^{-1}m^{-1} for all investigated materials and notably high figures of merit of 0.93 and 0.60 for n- and p-type compounds, respectively, at 600°C. Additionally, our investigations reveal that the grain structures of all materials also contain secondary phases like HfO2, Sn-Ni and Ti-Zr-Sn rich phases while an additional SnO_2 phase was found following several hours of harsh heat treatment at 800°C.

  17. Hybrid compounds of Keggin polyoxotungstate with transition metal ion as the central atom. Synthesis, structure and properties

    Science.gov (United States)

    Li, Xiao-Min; Chen, Ya-Guang; Shi, Tian

    2016-02-01

    The compounds (Hbipy)2[Co(bipy)2(H2O)4]2(CoW12O40)·2bipy·7H2O (1) and [Ni2(Hbipy)2(bipy)(H2O)4(H2W12O40)]·5H2O (2) (bipy = 4,4-bipyridine) were synthesized hydrothermally and characterized by elemental analysis, IR spectroscopy, TG analyses, solid ultraviolet diffuse spectroscopy and single crystal X-ray diffraction method. In 1 the complex ions, [Co(bipy)2(H2O)4]2+, construct a supramolecular layer through π-π stacking interaction. The heteropolyanions with central Co atom and supramolecular layers are linked by hydrogen bonds. In 2 a 2D structure is formed from metatungstate anions and binuclear Ni-bipy complexes through the coordination of metatungstate anions and bipy to Ni ions. Between the layers and bipyridine molecules are the hydrogen bond interactions. The formation of 1 and 2 shows that the solution acidity and metal ions influence greatly the structure of the compounds. Solid ultraviolet diffusion results indicate that the compounds 1 and 2 are potential semiconductor materials. In 1 and 2 there exists a weak antiferromagnetic interaction.

  18. Pressure-induced structural change of liquid InAs and the systematics of liquid III-V compounds

    International Nuclear Information System (INIS)

    Hattori, T.; Tsuji, K.; Miyata, Y.; Sugahara, T.; Shimojo, F.

    2007-01-01

    To understand the pressure-induced structural changes of liquid III-V compounds systematically, the pressure dependence of l-InAs was investigated using the synchrotron x-ray diffraction and an ab initio molecular-dynamics simulation (AIMD). The x-ray diffraction experiments revealed that the liquid changes its compression behavior from a nearly uniform type to a nonuniform one around 9 GPa. Corresponding to this change, the coordination number (China), which is maintained up to 9 GPa, markedly increases from 6.0 to 7.5. The AIMD simulation revealed that this change is related to the change in the pressure dependence of all three pair correlations. In particular, a marked change is observed in the As-As correlation; in the low-pressure region, the position of the first peak in g AsAs (r), r AsAs , increases while maintaining the CN AsAs , but in the high-pressure region, the r AsAs stops increasing and the CN AsAs begins to increase. The AIMD simulation also revealed that each partial structure of l-InAs is similar to that for the pure-element liquid with the same valence electron number. Upon compression, each partial structure approaches the respective one for a heavier element in the same group. These findings suggest that the structures of liquid compounds are locally controlled by the number of the valence electrons in each ion pair and that the change in each partial structure obeys the empirical rule that the high-pressure state resembles the ambient state of a heavier element in the same group. Comparing the pressure-induced structural change of l-InAs to those of other liquid III-V compounds (GaSb and InSb) has revealed that, although the high-pressure behaviors of these three liquids are apparently different, their structural changes are systematically understood by a common structural sequence. This systematics originates from the same effect on each partial structure between increasing the atomic number and the pressurization

  19. Crystal structure of the Hg4SiS6 and Hg4SiSe6 compounds

    International Nuclear Information System (INIS)

    Gulay, L.D.; Olekseyuk, I.D.; Parasyuk, O.V.

    2002-01-01

    The crystal structures of Hg 4 SiS 6 and Hg 4 SiSe 6 compounds were investigated using X-ray powder diffraction. These compounds crystallize in the monoclinic Cc space group with the lattice parameters a=1.23020(5), b=0.71031(4), c=1.22791(4) nm, β=109.721(3) deg. for Hg 4 SiS 6 and a=1.28110(4), b=0.74034(4), c=1.27471(1) nm, β=109.605(3) deg. for Hg 4 SiSe 6 . Atomic parameters were refined in the isotropic approximation (R I =0.0571 and R I =0.0555 for the Hg 4 SiS 6 and Hg 4 SiSe 6 , respectively)

  20. Electronic computer prediction of properties of binary refractory transition metal compounds on the base of their simplificated electronic structure

    International Nuclear Information System (INIS)

    Kutolin, S.A.; Kotyukov, V.I.

    1979-01-01

    An attempt is made to obtain calculation equations of macroscopic physico-chemical properties of transition metal refractory compounds (density, melting temperature, Debye characteristic temperature, microhardness, standard formation enthalpy, thermo-emf) using the method of the regression analysis. Apart from the compound composition the argument of the regression equation is the distribution of electron bands of d-transition metals, created by the energy electron distribution in the simplified zone structure of transition metals and approximated by Chebishev polynoms, by the position of Fermi energy on the map of distribution of electron band energy depending upon the value of quasi-impulse, multiple to the first, second and third Brillouin zone for transition metals. The maximum relative error of the regressions obtained as compared with the literary data is 15-20 rel.%

  1. Giant negative thermal expansion in bonded MnCoGe-based compounds with Ni2In-type hexagonal structure.

    Science.gov (United States)

    Zhao, Ying-Ying; Hu, Feng-Xia; Bao, Li-Fu; Wang, Jing; Wu, Hui; Huang, Qing-Zhen; Wu, Rong-Rong; Liu, Yao; Shen, Fei-Ran; Kuang, Hao; Zhang, Ming; Zuo, Wen-Liang; Zheng, Xin-Qi; Sun, Ji-Rong; Shen, Bao-Gen

    2015-02-11

    MnCoGe-based compounds undergo a giant negative thermal expansion (NTE) during the martensitic structural transition from Ni2In-type hexagonal to TiNiSi-type orthorhombic structure. High-resolution neutron diffraction experiments revealed that the expansion of unit cell volume can be as large as ΔV/V ∼ 3.9%. The optimized compositions with concurrent magnetic and structural transitions have been studied for magnetocaloric effect. However, these materials have not been considered as NTE materials partially due to the limited temperature window of phase transition. The as-prepared MnCoGe-based compounds are quite brittle and naturally collapse into powders. By using a few percents (3-4%) of epoxy to bond the powders, we introduced residual stress in the bonded samples and thus realized the broadening of structural transition by utilizing the specific characteristics of lattice softening enforced by the stress. As a result, giant NTE (not only the linear NTE coefficient α but also the operation-temperature window) has been achieved. For example, the average α̅ as much as -51.5 × 10(-6)/K with an operating temperature window as wide as 210 K from 122 to 332 K has been observed in a bonded MnCo0.98Cr0.02Ge compound. Moreover, in the region between 250 and 305 K near room temperature, the α value (-119 × 10(-6)/K) remains nearly independent of temperature. Such an excellent performance exceeds that of most other materials reported previously, suggesting it can potentially be used as a NTE material, particularly for compensating the materials with large positive thermal expansions.

  2. Interconnection between the geometry and the structure of unit cells of substances in inorganic chemistry

    International Nuclear Information System (INIS)

    Eliseev, A.A.; Kuz'micheva, G.M.

    1979-01-01

    Regularity of interconnection between the geometry and the structure of elementary cells of inorganic compounds is investigated. Structural motives on the basis of NaCl structure for all phases of rare earth chalcogenides are built. It is shown that compounds (phases of variable content), detected on 23 (out of 48 possible) state diagrams of rare earths chalcogen binary systems are closely bound both from the viewpoint of geometric dimensions of elementary cells and structural motives. It is shown that using ion representations the number of formula units in the cell of a new rare earth chalcogenide can be calculated and its structural motif can be built

  3. Structural, electronic, optical and thermodynamic properties of cubic REGa{sub 3} (RE = Sc or Lu) compounds: Ab initio study

    Energy Technology Data Exchange (ETDEWEB)

    Murtaza, G., E-mail: murtaza@icp.edu.pk [Materials Modeling Laboratory, Department of Physics, Islamia College Peshawar (Pakistan); Gupta, S.K. [Department of Physics, Michigan Technological University, Houghton, MI 49931 (United States); Seddik, T. [Laboratoire de Physique Quantique et de Modélisation Mathématique, Université de Mascara, 29000 Mascara (Algeria); Khenata, R., E-mail: khenata_rabah@yahoo.fr [Laboratoire de Physique Quantique et de Modélisation Mathématique, Université de Mascara, 29000 Mascara (Algeria); Alahmed, Z.A. [Department of Physics and Astronomy, College of Science, King Saud University, Riyadh 11451 (Saudi Arabia); Ahmed, R. [Department of Physics, Faculty of Science, Universiti Teknologi Malaysia, UTM Skudai, 81310 Johor (Malaysia); Khachai, H. [Physics Department, Djillali Liabes University of Sidi Bel-Abbes (Algeria); Jha, P.K. [Department of Physics, Maharaja Krishnakumarsinhji Bhavnagar University, Bhavnagar 364001 (India); Bin Omran, S. [Department of Physics and Astronomy, College of Science, King Saud University, Riyadh 11451 (Saudi Arabia)

    2014-06-01

    Highlights: • REGa{sub 3} (RE = Sc or Lu) compounds are mechanical stabile. • Both ScGa{sub 3} and LuGa{sub 3} exhibit metallic behavior just like other REGa{sub 3} compounds. • Melting temperature T{sub m} (K) for ScGa{sub 3} and LuGa{sub 3} are 1244.2 and 1143.8. • High absorption observed in the visible energy region. • The present study would be helpful for future experimental/theoretical explorations. - Abstract: Structural, elastic, optoelectronic and thermodynamic properties of REGa{sub 3} (RE = Sc and Lu) compounds have been studied self consistently by employing state of the art full potential (FP) linearized (L) approach of augmented plane wave (APW) plus local orbitals method. Calculations were executed at the level of Perdew–Burke and Ernzerhof (PBE) parameterized generalized gradient approximation (GGA) for exchange correlation functional in addition to modified Becke–Johnson (mBJ) potential. Our obtained results of lattice parameters show reasonable agreement to the previously reported experimental and other theoretical studies. Analysis of the calculated band structure of ScGa{sub 3} and LuGa{sub 3} compounds demonstrates their metallic character. Moreover, a positive value of calculated Cauchy pressure, in addition to reflecting their ductile nature, endorses their metallic character as well. To understand optical behavior calculations related to the important optical parameters; real and imaginary parts of the dielectric function, reflectivity R(ω), refractive index n(ω) and electron energy-loss function L(ω) have also been performed. In the present work, thermodynamically properties are also investigated by employing lattice vibrations integrated in quasi harmonic Debye model. Obtained results of volume, heat capacity and Debye temperature as a function of temperature for both compounds, at different values of pressure, are found to be consistent. The calculated value of melting temperature for both compounds (ScGa{sub 3} and Lu

  4. Crystalline and Electronic Structures and Magnetic and Electrical Properties of La-Doped Ca2Fe2O5 Compounds

    Science.gov (United States)

    Phan, T. L.; Tho, P. T.; Tran, N.; Kim, D. H.; Lee, B. W.; Yang, D. S.; Thiet, D. V.; Cho, S. L.

    2018-01-01

    Brownmillerite Ca2Fe2O5 has been observed to exhibit many outstanding properties that are applicable to ecotechnology. However, very little work on doped Ca2Fe2O5 compounds has been carried out to widen their application scope. We present herein a detailed study of the crystalline/geometric and electronic structures and magnetic and electrical properties of Ca2- x La x Fe2O5 ( x = 0 to 1) prepared by conventional solid-state reaction. X-ray diffraction patterns indicated that the compounds with x = 0 to 0.05 exhibited brownmillerite-type single phase. La doping with higher content ( x ≥ 0.1) stimulated additive formation of Grenier- (LaCa2Fe3O8) and perovskite-type (LaFeO3) phases. Extended x-ray absorption fine structure spectroscopy at the Fe K-edge and electron spin resonance spectroscopy revealed presence of Fe3+ in the parent Ca2Fe2O5 ( x = 0) and both Fe3+ and Fe4+ in the doped compounds ( x ≥ 0.05). The Fe4+ content tended to increase with increasing x. This stimulates ferromagnetic exchange interactions between Fe3+ and Fe4+ ions and directly influences the magnetic properties of Ca2- x La x Fe2O5. Electrical resistivity ( ρ) measurements in the temperature range of T = 20 K to 400 K revealed that all the compounds exhibit insulator behavior; the ρ( T) data for x ≥ 0.1 could be described based on the adiabatic small polaron hopping model.

  5. Electronic and magnetic structures of ferrimagnetic Mn{sub 2}Sb compound

    Energy Technology Data Exchange (ETDEWEB)

    Masrour, R., E-mail: rachidmasrour@hotmail.com [Laboratory of Materials, Processes, Environment and Quality, Cady Ayyed University, National School of Applied Sciences, 63 46000 Safi (Morocco); LMPHE (URAC 12), Faculty of Science, Mohammed V-Agdal University, Rabat (Morocco); Hlil, E.K. [Institut Néel, CNRS et Université Joseph Fourier, BP 166, F-38042 Grenoble Cedex 9 (France); Hamedoun, M. [Institute of Nanomaterials and Nanotechnologies, MAScIR, Rabat (Morocco); Benyoussef, A. [LMPHE (URAC 12), Faculty of Science, Mohammed V-Agdal University, Rabat (Morocco); Institute of Nanomaterials and Nanotechnologies, MAScIR, Rabat (Morocco); Hassan II Academy of Science and Technology, Rabat (Morocco); Mounkachi, O.; El moussaoui, H. [Institute of Nanomaterials and Nanotechnologies, MAScIR, Rabat (Morocco)

    2015-01-15

    The Self-consistent ab initio calculations, based on DFT (Density Functional Theory) approach and using FLAPW (Full potential Linear Augmented Plane Wave) method, are performed to investigate both electronic and magnetic properties of the Mn{sub 2}Sb compound. Polarized spin and spin–orbit coupling are included in calculations within the framework of the antiferromagnetic state between two adjacent Mn{sub 1} and Mn{sub 2} atoms. Magnetic moment considered to lie along (0 0 1) axes are computed. The antiferromagnetic energy of Mn{sub 2}Sb systems is obtained. Obtained data from ab initio calculations are used as input for the high temperature series expansions (HTSEs) calculations to compute other magnetic parameters. The exchange interactions between the magnetic atoms Mn{sub 1}−Mn{sub 2} in Mn{sub 2}Sb are given by using the mean field theory. The HTSEs of the magnetic susceptibility of with the magnetic moments in Mn{sub 2}Sb (m{sub Mn{sub 1}}and m{sub Mn{sub 2}}) through Ising model is given up to tenth order series in (x=J(Mn{sub 1}−Mn{sub 2})/k{sub B}T). The Néel temperature T{sub N}(K) is obtained by HTSEs applied to the magnetic susceptibility series combined with the Padé approximant method. The critical exponent γ associated with the magnetic susceptibility is deduced as well. - Highlights: • Ab initio calculations is using to investigate both electronic and magnetic properties of the Mn{sub 2}Sb compound. • Obtained data from ab initio calculations are used as input for the HTSEs. • The Néel temperature is obtained for Mn{sub 2}Sb compound.

  6. The gas phase structure of α -pinene, a main biogenic volatile organic compound

    Science.gov (United States)

    Neeman, Elias M.; Avilés Moreno, Juan Ramón; Huet, Thérèse R.

    2017-12-01

    The gas phase structure of the bicyclic atmospheric aerosol precursor α-pinene was investigated employing a combination of quantum chemical calculation and Fourier transform microwave spectroscopy coupled to a supersonic jet expansion. The very weak rotational spectra of the parent species and all singly substituted 13C in natural abundance have been identified, from 2 to 20 GHz, and fitted to Watson's Hamiltonian model. The rotational constants were used together with geometrical parameters from density functional theory and ab initio calculations to determine the rs, r0, and rm(1 ) structures of the skeleton, without any structural assumption in the fit concerning the heavy atoms. The double C=C bond was found to belong to a quasiplanar skeleton structure containing 6 carbon atoms. Comparison with solid phase structure is reported. The significant differences of α-pinene in gas phase and other gas phase bicyclic monoterpene structures (β-pinene, nopinone, myrtenal, and bicyclo[3.1.1]heptane) are discussed.

  7. Quantitative Structure – Antioxidant Activity Relationships of Flavonoid Compounds

    Directory of Open Access Journals (Sweden)

    Károly Héberger

    2004-12-01

    Full Text Available A quantitative structure – antioxidant activity relationship (QSAR study of 36 flavonoids was performed using the partial least squares projection of latent structures (PLS method. The chemical structures of the flavonoids have been characterized by constitutional descriptors, two-dimensional topological and connectivity indices. Our PLS model gave a proper description and a suitable prediction of the antioxidant activities of a diverse set of flavonoids having clustering tendency.

  8. Crystal structures of two 1:2 dihydrate compounds of chloranilic acid with 2-carboxypyridine and 2-carboxyquinoline

    Directory of Open Access Journals (Sweden)

    Kazuma Gotoh

    2017-12-01

    Full Text Available The crystal structure of the 1:2 dihydrate compound of chloranilic acid (systematic name: 2,5-dichloro-3,6-dihydroxy-1,4-benzoquinone with 2-carboxypyridine (another common name: picolinic acid; systematic name: pyridine-2-carboxylic acid, namely, 2C6H5.5NO20.5+·C6HCl2O4−·2H2O, (I, has been determined at 180 K, and the structure of the 1:2 dihydrate compound of chloranilic acid with 2-carboxyquinoline (another common name: quinaldic acid; systematic name: quinoline-2-carboxylic acid, namely, 2C10H7NO2·C6H2Cl2O4·2H2O, (II, has been redetermined at 200 K. This determination presents a higher precision crystal structure than the previously published structure [Marfo-Owusu & Thompson (2014. X-ray Struct. Anal. Online, 30, 55–56]. Compound (I was analysed as a disordered structure over two states, viz. salt and co-crystal. The salt is bis(2-carboxypyridinium chloranilate dihydrate, 2C6H6NO2+·C6Cl2O42−·2H2O, and the co-crystal is bis(pyridinium-2-carboxylate chloranilic acid dihydrate, 2C6H5NO2·C6H2Cl2O4·2H2O, including zwitterionic 2-carboxypyridine. In both salt and co-crystal, the water molecule links the chloranilic acid and 2-carboxypyridine molecules through O—H...O and N—H...O hydrogen bonds. The 2-carboxypyridine molecules are connected into a head-to-head inversion dimer by a short O—H...O hydrogen bond, in which the H atom is disordered over two positions. Compound (II is a 1:2 dihydrate co-crystal of chloranilic acid and zwitterionic 2-carboxyquinoline. The water molecule links the chloranilic acid and 2-carboxyquinoline molecules through O—H...O hydrogen bonds. The 2-carboxyquinoline molecules are connected into a head-to-tail inversion dimer by a pair of N—H...O hydrogen bonds.

  9. Crystal structures of thiosemicarbazide diacetic acid and coordination compounds on its basis

    International Nuclear Information System (INIS)

    Burshtejn, I.F.; Petukhov, L.I.; Gehrbehlehu, N.V.; Volodina, G.F.; Bologa, O.A.

    1985-01-01

    Results of X-ray structure investigation of thiosemicarbazide diacetic acid (H 2 tscda) and its complex derivatives of the composition Mtscda (M=Cd, Co, Cu) have been reviewed. Structure characteristics of Cdtscdax4H 2 O are as follows: a=14.513, b=8.648, c=9.871 A, γ=98.46 deg, sp.gr. P2 1 /a, z=4. Cadmium complex structure represents a centrosymmetrical dimer with bridge oxygen atom of carboxylic group. Cd-Cd distance is 3.815 A. Cd atom has coordination number 7. Coordination Cd-polyhedron in the structure has configuration of trigonal one-cap prism

  10. p53-independent structure-activity relationships of 3-ring mesogenic compounds' activity as cytotoxic effects against human non-small cell lung cancer lines.

    Science.gov (United States)

    Fukushi, Saori; Yoshino, Hironori; Yoshizawa, Atsushi; Kashiwakura, Ikuo

    2016-07-25

    We recently demonstrated the cytotoxicity of liquid crystal precursors (hereafter referred to as "mesogenic compounds") in the human non-small cell lung cancer (NSCLC) cell line A549 which carry wild-type p53. p53 mutations are observed in 50 % of NSCLC and contribute to their resistance to chemotherapy. To develop more effective and cancer-specific agents, in this study, we investigated the structure-activity relationships of mesogenic compounds with cytotoxic effects against multiple NSCLC cells. The pharmacological effects of mesogenic compounds were examined in human NSCLC cells (A549, LU99, EBC-1, and H1299) and normal WI-38 human fibroblast. Analyses of the cell cycle, cell-death induction, and capsases expression were performed. The 3-ring compounds possessing terminal alkyl and hydroxyl groups (compounds C1-C5) showed cytotoxicity in NSCLC cells regardless of the p53 status. The compounds C1 and C3, which possess a pyrimidine at the center of the core, induced G2/M arrest, while the compounds without a pyrimidine (C2, C4, and C5) caused G1 arrest; all compounds produced caspase-mediated cell death. These events occurred in a p53-independent manner. Furthermore, it was suggested that compounds induced cell death through p53-independent DNA damage-signaling pathway. Compounds C2, C4, and C5 did not show strong cytotoxicity in WI-38 cells, whereas C1 and C3 did. However, the cytotoxicity of compound C1 against WI-38 cells was improved by modulating the terminal alkyl chain lengths of the compound. We showed the p53-indepdent structure-activity relationships of mesogenic compounds related to the cytotoxic effects. These structure-activity relationships will be helpful in the development of more effective and cancer-specific agents.

  11. A theoretical study of molecular structure, optical properties and bond activation of energetic compound FOX-7 under intense electric fields

    Science.gov (United States)

    Tao, Zhiqiang; Wang, Xin; Wei, Yuan; Lv, Li; Wu, Deyin; Yang, Mingli

    2017-02-01

    Molecular structure, vibrational and electronic absorption spectra, chemical reactivity of energetic compound FOX-7, one of the most widely used explosives, were studied computationally in presence of an electrostatic field of 0.01-0.05 a.u. The Csbnd N bond, which usually triggers the decomposition of FOX-7, is shortened/elongated under a parallel/antiparallel field. The Csbnd N bond activation energy varies with the external electric field, decreasing remarkably with the field strength in regardless of the field direction. This is attributed to two aspects: the bond weakening by the field parallel to the Csbnd N bond and the stabilization effect on the transition-state structure by the field antiparallel to the bond. The variations in the structure and property of FOX-7 under the electric fields were further analyzed with its distributional polarizability, which is dependent on the charge transfer characteristics through the Csbnd N bond.

  12. Pressure effects on crystal structures and magnetic properties of RCo{sub 5} (R = Y or Gd) compounds

    Energy Technology Data Exchange (ETDEWEB)

    Burzo, E. [Faculty of Physics, Babes-Bolyai University Cluj-Napoca 400084 (Romania); Vlaic, P. [Faculty of Physics, Babes-Bolyai University Cluj-Napoca 400084 Romania and University of Medicine and Pharmacy Iuliu Hatieganu, Physics and Biophysics Department Cluj-Napoca (Romania)

    2013-11-13

    The pressure dependences of crystal structures and magnetic properties of YCo{sub 5} and GdCo{sub 5} compounds are analysed based on band structure calculations. Isomorphic transitions were evidenced for relative volumes v/v{sub 0} = 0.91 and 0.86, for YCo{sub 5} and GdCo{sub 5}, respectively. At the transition, there is a higher decrease of cobalt moments at 3g sites as compared to those located in 2c ones. The induced polarizations on Y4d and Gd5d bands, by short range interactions, are linearly dependent on the magnetizations of cobalt atoms situated in their neighborhood. The isomorphic transitions are analysed in correlations with band structures.

  13. DO22-(Cu,Ni)3Sn intermetallic compound nanolayer formed in Cu/Sn-nanolayer/Ni structures

    International Nuclear Information System (INIS)

    Liu Lilin; Huang, Haiyou; Fu Ran; Liu Deming; Zhang Tongyi

    2009-01-01

    The present work conducts crystal characterization by High Resolution Transmission Electron Microscopy (HRTEM) on Cu/Sn-nanolayer/Ni sandwich structures associated with the use of Energy Dispersive X-ray (EDX) analysis. The results show that DO 22 -(Cu,Ni) 3 Sn intermetallic compound (IMC) ordered structure is formed in the sandwich structures at the as-electrodeposited state. The formed DO 22 -(Cu,Ni) 3 Sn IMC is a homogeneous layer with a thickness about 10 nm. The DO 22 -(Cu,Ni) 3 Sn IMC nanolayer is stable during annealing at 250 deg. C for 810 min. The formation and stabilization of the metastable DO 22 -(Cu,Ni) 3 Sn IMC nanolayer are attributed to the less strain energy induced by lattice mismatch between the DO 22 IMC and fcc Cu crystals in comparison with that between the equilibrium DO 3 IMC and fcc Cu crystals.

  14. First-principles study on the structure, elastic properties, hardness and electronic structure of TMB4 (TM=Cr, Re, Ru and Os) compounds

    International Nuclear Information System (INIS)

    Pan, Y.; Zheng, W.T.; Guan, W.M.; Zhang, K.H.; Fan, X.F.

    2013-01-01

    The structural formation, elastic properties, hardness and electronic structure of TMB 4 (TM=Cr, Re, Ru and Os) compounds are investigated using first-principles approach. The value of C 22 for these compounds is almost two times bigger than the C 11 and C 33 . The intrinsic hardness, shear modulus and Young's modulus are calculated to be in a sequence of CrB 4 >ReB 4 >RuB 4 >OsB 4 , and the Poisson's ratio and B/G ratio of TMB 4 follow the order of CrB 4 4 4 4 . The intrinsic hardness of CrB 4 and ReB 4 by LDA is bigger than 40 GPa. The high hardness of TMB 4 compounds is derived from the feature of B–B bonds cage and higher C 22 value. The B–B covalent bonds as bonds cage enhances the resistance to shear deformation and improve the hardness. We predict that the TMB 4 compounds with CrB 4 -type are the potential superhard materials. - Graphical abstract: The first-principles calculations show that the intrinsic hardness of CrB 4 and ReB 4 are bigger than 40 GPa, which are the potential superhard materials due to the B–B bonds cage structure. Display Omitted - Highlights: • The intrinsic hardness of CrB 4 and ReB 4 is bigger than 40 GPa. • The hardness of TMB 4 is calculated to be in a sequence of CrB 4 >ReB 4 >RuB 4 >OsB 4 . • The trend of hardness for TMB 4 is consistent with the variation of elastic modulus. • The C 22 value of TMB 4 is bigger than that of C 11 and C 33 . • The high hardness of TMB 4 is originated from the B–B bonds cage

  15. X-Ray Absorption Near-Edge Structure (XANES) of Calcium L3,2 Edges of Various Calcium Compounds and X-Ray Excited Optical Luminescence (XEOL) Studies of Luminescent Calcium Compounds

    International Nuclear Information System (INIS)

    Ko, J. Y. Peter; Zhou Xingtai; Sham, T.-K.; Heigl, Franziskus; Regier, Tom; Blyth, Robert

    2007-01-01

    X-ray absorption at calcium L3,2 edges of various calcium compounds were measured using a high resolution Spherical Grating Monochromator (SGM) at the Canadian Light Source (CLS). We observe that each compound has its unique fine structure of L3,2 edges. This uniqueness is due to differences in local structure of compounds. We also performed (X-ray Excited Optical Luminescence) XEOL of selected luminescent calcium compounds to investigate their optical properties. XEOL is a photon-in-photon-out technique in which the optical luminescence that is excited by tunable x-rays from a synchrotron light source is monitored. Depending on excitation energy of the x-ray, relative intensities of luminescence peaks vary. Recent findings of the results will be presented here

  16. Structural, electronic and magnetic properties of layered REB{sub 2}C compounds (RE=Dy, Tm, Lu)

    Energy Technology Data Exchange (ETDEWEB)

    Babizhetskyy, Volodymyr, E-mail: v.babizhetskyy@googlemail.com [Max-Planck-Institut fuer Festkoerperforschung, Heisenbergstrasse 1, D-70569 Stuttgart (Germany); Department of Inorganic Chemistry, Ivan Franko National University of L' viv, Kyryla and Mefodiya Str. 6, UA-79005 Lviv (Ukraine); Simon, Arndt; Hoch, Constantin [Max-Planck-Institut fuer Festkoerperforschung, Heisenbergstrasse 1, D-70569 Stuttgart (Germany); Hiebl, Kurt [Arbeitsgruppe Neue Materialien, Universitaet Wien, Waehringerstrasse 42, A-1090 Wien (Austria); Le Polles, Laurent [Sciences Chimiques de Rennes, UMR 6226 CNRS, Ecole Nationale Superieure de Chimie de Rennes, Universite de Rennes 1, Avenue du General Leclerc, F-35042 Rennes Cedex (France); Gautier, Regis, E-mail: rgautier@ensc-rennes.fr [Sciences Chimiques de Rennes, UMR 6226 CNRS, Ecole Nationale Superieure de Chimie de Rennes, Universite de Rennes 1, Avenue du General Leclerc, F-35042 Rennes Cedex (France); Halet, Jean-Francois, E-mail: halet@univ-rennes1.fr [Sciences Chimiques de Rennes, UMR 6226 CNRS, Ecole Nationale Superieure de Chimie de Rennes, Universite de Rennes 1, Avenue du General Leclerc, F-35042 Rennes Cedex (France)

    2012-07-15

    The crystal structure of LuB{sub 2}C has been determined from single crystal and powder X-ray diffraction data. It crystallizes in the orthorhombic space group Pbam (a=6.7429(1) A, b=6.7341(1) A, c=3.5890(1) A, Z=4, R1=0.024 (wR2=0.059) for 436 reflections with I{sub o}>2{sigma}(I{sub o})). The compounds REB{sub 2}C (RE=Y, Tb-Lu) are isotypic. The boron and carbon atoms form infinite, planar two-dimensional nets which alternate with sheets of rare-earth metal atoms. Inside the nonmetal atom nets, a coloring with fused B{sub 2}C{sub 2} rhombuses and B{sub 5}C{sub 2} heptagons is proposed, supported by NMR experiments and density functional theory calculations. The calculated density of states of LuB{sub 2}C indicates this compound to be metallic. The magnetic properties of the isotypic compound TmB{sub 2}C, has been measured in the temperature range 2 K3 T a metamagnetic transition is encountered. The temperature dependence of the electrical resistivity proves the metallic character of the TmB{sub 2}C compound as well as the AFM ordering. - Graphical abstract: The crystal structure of LuB{sub 2}C has been determined from single crystal and powder X-ray diffraction data. It crystallizes in the orthorhombic space group Pbam. The compounds REB{sub 2}C (RE=Y, Tb-Lu) are isotypic. The boron and carbon atoms form infinite, planar two-dimensional nets which alternate with sheets of rare-earth metal atoms. Inside the nonmetal atom nets, a coloring with fused B{sub 2}C{sub 2} rhombuses and B{sub 5}C{sub 2} heptagons is proposed, supported by NMR experiments and density functional theory calculations. The magnetic properties of the isotypic compound TmB{sub 2}C, has been measured in the temperature range 2 K

  17. Corrosion mitigation of J55 steel in 3.5% NaCl solution by a macrocyclic inhibitor

    Energy Technology Data Exchange (ETDEWEB)

    Singh, Ambrish [State Key Laboratory of Oil and Gas Reservoir Geology and Exploitation (Southwest Petroleum University), Chengdu, Sichuan 610500 (China); Department of Chemistry, LFTS, Lovely Professional University, Phagwara, Punjab 144402 (India); Lin, Yuanhua, E-mail: yhlin28@163.com [State Key Laboratory of Oil and Gas Reservoir Geology and Exploitation (Southwest Petroleum University), Chengdu, Sichuan 610500 (China); Obot, I.B. [Centre of Research Excellence in Corrosion, Research Institute, King Fahd University of Petroleum and Minerals, Dhahran 31261 (Saudi Arabia); Ebenso, Eno E. [Department of Chemistry, School of Mathematical & Physical Sciences, North-West University (Mafikeng Campus), Private Bag X2046, Mmabatho 2735 (South Africa); Material Science Innovation & Modelling (MaSIM) Focus Area, Faculty of Agriculture, Science and Technology, North-West University (Mafikeng Campus), Private Bag X2046, Mmabatho 2735 (South Africa); Ansari, K.R.; Quraishi, M.A. [Department of Applied Chemistry, Indian Institute of Technology, Banaras Hindu University, Varanasi 221005, Uttar Pradesh (India)

    2015-11-30

    Graphical abstract: SECM studies revealed decrease of steady current in the presence of inhibitor while it increased for 3.5% NaCl solution that acted as the conductor. - Highlights: • J55 steel protection in 3.5% NaCl solution saturated with CO{sub 2} by HPT. • Potentiodynamic polarization curves reveal that the actions of HPT are mixed type. • The adsorption of HPT obeys the Langmuir adsorption isotherm. • Scanning electrochemical microscopy is used to discuss the insulated and conductive surface. - Abstract: 1,2,4,7,9,10-Hexaazacyclo-pentadeca-10,15-dien-3,5,6,8-tetraone (HPT) a macrocyclic compound has been studied using electrochemical methods and scanning electrochemical microscopy (SECM) techniques. The R{sub ct} values increased and C{sub dl} values decreased with the increase in concentration of the inhibitor. The corrosion inhibition of J55 steel in 3.5 wt.% NaCl solution saturated with CO{sub 2} by polarization studies revealed that HPT acted as a mixed type inhibitor. The adsorption of HPT on the J55 steel surface obeyed the Langmuir adsorption isotherm. The thermodynamic parameters (K{sub ads}, ΔG°{sub ads}) were also computed and discussed.

  18. Corrosion mitigation of J55 steel in 3.5% NaCl solution by a macrocyclic inhibitor

    International Nuclear Information System (INIS)

    Singh, Ambrish; Lin, Yuanhua; Obot, I.B.; Ebenso, Eno E.; Ansari, K.R.; Quraishi, M.A.

    2015-01-01

    Graphical abstract: SECM studies revealed decrease of steady current in the presence of inhibitor while it increased for 3.5% NaCl solution that acted as the conductor. - Highlights: • J55 steel protection in 3.5% NaCl solution saturated with CO 2 by HPT. • Potentiodynamic polarization curves reveal that the actions of HPT are mixed type. • The adsorption of HPT obeys the Langmuir adsorption isotherm. • Scanning electrochemical microscopy is used to discuss the insulated and conductive surface. - Abstract: 1,2,4,7,9,10-Hexaazacyclo-pentadeca-10,15-dien-3,5,6,8-tetraone (HPT) a macrocyclic compound has been studied using electrochemical methods and scanning electrochemical microscopy (SECM) techniques. The R ct values increased and C dl values decreased with the increase in concentration of the inhibitor. The corrosion inhibition of J55 steel in 3.5 wt.% NaCl solution saturated with CO 2 by polarization studies revealed that HPT acted as a mixed type inhibitor. The adsorption of HPT on the J55 steel surface obeyed the Langmuir adsorption isotherm. The thermodynamic parameters (K ads , ΔG° ads ) were also computed and discussed.

  19. Fatty acids, essential oil, and phenolics modifications of black cumin fruit under NaCl stress conditions.

    Science.gov (United States)

    Bourgou, Soumaya; Bettaieb, Iness; Saidani, Moufida; Marzouk, Brahim

    2010-12-08

    This research evaluated the effect of saline conditions on fruit yield, fatty acids, and essential oils compositions and phenolics content of black cumin (Nigella sativa). This plant is one of the most commonly found aromatics in the Mediterranean kitchen. Increasing NaCl levels to 60 mM decreased significantly the fruits yield by 58% and the total fatty acids amount by 35%. Fatty acids composition analysis indicated that linoleic acid was the major fatty acid (58.09%) followed by oleic (19.21%) and palmitic (14.77%) acids. Salinity enhanced the linoleic acid percentage but did not affect the unsaturation degree of the fatty acids pool and thus the oil quality. The essential oil yield was 0.39% based on the dry weight and increased to 0.53, 0.56, and 0.72% at 20, 40, and 60 mM NaCl. Salinity results on the modification of the essential oil chemotype from p-cymene in controls to γ-terpinene/p-cymene in salt-stressed plants. The amounts of total phenolics were lower in the treated plants. Salinity decreased mainly the amount of the major class, benzoics acids, by 24, 29, and 44% at 20, 40, and 60 mM NaCl. The results suggest that salt treatment may regulate bioactive compounds production in black cumin fruits, influencing their nutritional and industrial values.

  20. Two 8-Hydroxyquinolinate Based Supramolecular Coordination Compounds: Synthesis, Structures and Spectral Properties

    Directory of Open Access Journals (Sweden)

    Chengfeng Zhu

    2017-03-01

    Full Text Available Two new Cr(III complexes based on 2-substituted 8-hydroxyquinoline ligands, namely [Cr(L13] (1, (HL1=(E-2-[2-(4-nitro-phenyl-vinyl]-8-hydroxy-quinoline and [Cr(L23] (2, (HL2=(E-2-[2-(4-chloro-phenylvinyl]-8-hydroxy-quinoline, were prepared by a facile hydrothermal method and characterized thoroughly by single crystal X-ray diffraction, powder X-ray diffraction, FTIR, TGA, ESI-MS, UV-Visible absorption spectra and fluorescence emission spectra. Single crystal X-ray diffraction analyses showed that the two compounds featured 3D supramolecular architectures constructed from noncovalent interactions, such as π···π stacking, C-H···π, C-H···O, C-Cl···π, C-H···Cl interactions. The thermogravimetric analysis and ESI-MS study of compounds 1 and 2 suggested that the Cr(III complexes possessed good stability both in solid and solution. In addition, the ultraviolet and fluorescence response of the HL1 and HL2 shown marked changes upon their complexation with Cr(III ion, which indicated that the two 8-hydroxyquinolinate based ligand are promising heavy metal chelating agent for Cr3+.

  1. TDPAC study of complex structure semiconductor compounds; The case of niobium pentoxide

    Energy Technology Data Exchange (ETDEWEB)

    Shitu, J.; Renteria, M.; Massolo, C.P.; Bibiloni, A.G.; Desimonni, J. (Departamento de Fisica, Facultad de Ciencias Exactas, Universidad Nacional de La Plata, C.C. No. 67, 1900 La Plata (AR))

    1992-07-20

    In this paper, a new method for analyzing Time-Differential Perturbed Angular Correlation spectra is presented and applied to study the hyperfine interaction of {sup 100}Rh in the high temperature modification of niobium pentoxide. The measured quadrupole interactions are assigned to about 80% of the radioactive probes replacing niobium atoms in the lattice and about 20% located in perturbed sites. The origin of this perturbation, producing a high frequency component in the measured spectra is discussed and temptatively assigned to remaining radiation damage in the compound. The hyperfine interaction of {sup 111}Cd probes, introduced through thermal diffusion into niobium pentoxide, is also presented. The temperature dependence of the hyperfine parameters in this case is studied in the temperature range RT-800{degrees} C. The spectral analyzing method employed allows a direct comparison of experimental data with point charge model calculations and a simultaneous evaluation of the antishielding factor {beta}. The obtained values (27 for {sup 100}Rh and 15 for {sup 111}Cd) are discussed in terms of the compound and probe's characteristics.

  2. TDPAC study of complex structure semiconductor compounds; The case niobium pentoxide

    Energy Technology Data Exchange (ETDEWEB)

    Shitu, J.; Renteria, M.; Massolo, C.P.; Bibiloni, A.G.; Desimoni, J. (Dept. de Fisica, Facultad de Ciencias Exactas, Univ. Nacional de La Plata, C.C. No. 67, 1900 La Plata (AR))

    1992-07-10

    In this paper, a new method for analyzing Time-Differential Perturbed Angular Correlation spectra is presented and applied to study the hyperfine interaction of {sup 100}Rh in the high temperature modification of niobium pentoxide. The measured quadrupole interactions are assigned to about 80% of the radioactive probes replacing niobium atoms in the lattice and about 20% located in perturbed sites. The origin of this perturbation, producing a high frequency component in the measured spectra is discussed and temptatively assigned to remaining radiation damage in the compound. The hyperfine interaction of {sup 111}Cd probes, introduced through thermal diffusion into niobium pentoxide, is also presented. The temperature dependence of the hyperfine parameters in this case is studied in the temperature range RT-800{degrees}C. The spectral analyzing method employed allows a direct comparison of experimental data with point charge model calculations and a simultaneous evaluation of the anti-shielding factor {beta}. The obtained values (27 for {sup 100}Rh and 15 for {sup 111}Cd) are discussed in terms of the compound and probe's characteristics.

  3. New spintronic superlattices composed of half-metallic compounds with zinc-blende structure

    International Nuclear Information System (INIS)

    Fong, C Y; Qian, M C

    2004-01-01

    The successful growth of zinc-blende half-metallic compounds, namely CrAs and CrSb, in thin film forms offers a new direction to search for novel spintronic materials. By using a well documented first-principles algorithm, the VASP code, we predict the electronic and magnetic properties of superlattices made of these exciting half-metallic materials. Not only are the superlattices constructed with two of the half-metallic compounds (CrAs/MnAs) but also they are modelled to combine with both a III-V (GaAs-MnAs/CrAs/GaAs) and a IV-IV (MnC/SiC) semiconductor. We investigate variable thicknesses for the combinations. For every case, we find the equilibrium lattice constant as well as the lattice constant at which the superlattice exhibits the half-metallic properties. For CrAs/MnAs, the half-metallic properties are presented and the magnetic moments are shown to be the sum of the moments for MnAs and CrAs. The half-metallic properties of GaAs-MnAs/CrAs/GaAs are found to be crucially dependent on the completion of the d-p hybridization. The magnetic properties of MnC/SiC are discussed with respect to the properties of MnC

  4. Band metamagnetism and peculiarities of magnetic structure of (Er1-xYx)Co2 compounds

    International Nuclear Information System (INIS)

    Baranov, N.V.; Kozlov, A.I.; Pirogov, A.N.; Sinitsyn, E.V.

    1989-01-01

    A study of the magnetization, electric resistance, and thermal expansion as well as neutron diffraction data are used to show that in Er 1-x Y x Co 2 compounds the splitting of the d=zone of cobalt disappears as yttrium concentration grows up to x=0.4 and that simultaneously disordering of the Er subssystem sets in due to a phase transition of the first kind. It is discovered that at x∼0.45 the introduction of a weak external magnetic field with μ 0 H∼0.4 T causes the magnetization of the partially disordered Er subsystem to grow, which is accompanied by an irreversible splitting of the d-zone and an increase in the magnetic moment of cobalt from 0.3μ B to 0.9μ B . The presence of minima on the temperature curves for the electric resistance, observed in Er 1-x Y x Co 2 compounds (.2≤x≤0.6) at temperatures above the magnetic ordering temperature, is related to spin density fluctuations in the Co subsystem

  5. An Insight towards Conceptual Understanding: Looking into the Molecular Structures of Compounds

    Science.gov (United States)

    Uyulgan, Melis Arzu; Akkuzu, Nalan

    2016-01-01

    The subject of molecular structures is one of the most important and complex subject in chemistry which a majority of the undergraduate students have difficulties to understand its concepts and characteristics correctly. To comprehend the molecular structures and their characteristics the students need to understand related subjects such as Lewis…

  6. Thermoluminescence and F centers of manganese doped NaCl and NaCl-CKl crystals exposed to gamma radiation

    International Nuclear Information System (INIS)

    Somera, L.; Cruz Z, E.; Roman L, J.; Hernandez A, J. M.; Murrieta S, H.

    2015-10-01

    Alkali halides crystals doped with rare earths or transition metals have been widely studied due to the luminescence properties. In particular, NaCl and KCl single crystals present thermally stimulated luminescence (Tl) after gamma irradiation. The NaCl and the NaCl KCl mixed crystal doped with manganese (MnCl 2 ) impurity were grown by using the Czochralski method. The emission characteristic of Mn 2+ was observed at 543 nm. The crystals were exposed between 0.02 and 10 kGy gamma dose from 60 Co irradiator. Optical absorption at room temperature shows the peaked band at 452 nm corresponding to the manganese impurity. The F bands, was ascribed to the electron trapped in the anion vacancy in the lattice, were obtained at 452 nm and 455 nm belonging to NaCl:Mn and NaCl KCl:Mn, respectively. The F band increases as the doses increase and it was bleaching by the UV light at 470 nm. The glow curves of the samples show the first glow peak between 92-103 degrees C, while the second main peak was observed at 183 degrees C for the undoped NaCl and at 148 and 165 degrees C for the NaCl:Mn and NaCl-KCl:Mn, respectively. The main peak was slowly bleaching when the irradiated sample was illuminated with F (470 nm) light. Optical bleaching confirms that the F center has an important participation in the thermoluminescent response. The glow curves structure from the thermal bleaching suggests the participation of different kind of traps. Also, the kinetics parameters such as activation energy (E), frequency factor (s) and the kinetic order (b) were investigated. (Author)

  7. Thermoluminescence and F centers of manganese doped NaCl and NaCl-CKl crystals exposed to gamma radiation

    Energy Technology Data Exchange (ETDEWEB)

    Somera, L.; Cruz Z, E.; Roman L, J. [UNAM, Instituto de Ciencias Nucleares, Circuito Exterior, Ciudad Universitaria, 04510 Mexico D. F. (Mexico); Hernandez A, J. M.; Murrieta S, H., E-mail: ecruz@nucleares.unam.mx [UNAM, Instituto de Fisica, Circuito Exterior, Ciudad Universitaria, 04510 Mexico D. F. (Mexico)

    2015-10-15

    Alkali halides crystals doped with rare earths or transition metals have been widely studied due to the luminescence properties. In particular, NaCl and KCl single crystals present thermally stimulated luminescence (Tl) after gamma irradiation. The NaCl and the NaCl KCl mixed crystal doped with manganese (MnCl{sub 2}) impurity were grown by using the Czochralski method. The emission characteristic of Mn{sup 2+} was observed at 543 nm. The crystals were exposed between 0.02 and 10 kGy gamma dose from {sup 60}Co irradiator. Optical absorption at room temperature shows the peaked band at 452 nm corresponding to the manganese impurity. The F bands, was ascribed to the electron trapped in the anion vacancy in the lattice, were obtained at 452 nm and 455 nm belonging to NaCl:Mn and NaCl KCl:Mn, respectively. The F band increases as the doses increase and it was bleaching by the UV light at 470 nm. The glow curves of the samples show the first glow peak between 92-103 degrees C, while the second main peak was observed at 183 degrees C for the undoped NaCl and at 148 and 165 degrees C for the NaCl:Mn and NaCl-KCl:Mn, respectively. The main peak was slowly bleaching when the irradiated sample was illuminated with F (470 nm) light. Optical bleaching confirms that the F center has an important participation in the thermoluminescent response. The glow curves structure from the thermal bleaching suggests the participation of different kind of traps. Also, the kinetics parameters such as activation energy (E), frequency factor (s) and the kinetic order (b) were investigated. (Author)

  8. Geometrically frustrated magnetic structures of the heavy-fermion compound CePdAl studied by powder neutron diffraction

    Energy Technology Data Exchange (ETDEWEB)

    Doenni, A.; Fischer, P.; Zolliker, M. [Laboratory for Neutron Scattering, ETH Zuerich and Paul Scherrer Institute, CH-5232 Villigen PSI (Switzerland); Ehlers, G.; Maletta, H. [Hahn Meitner Institute Berlin, Glienicker Strasse 100, D-14092 Berlin (Germany); Kitazawa, H. [National Research Institute for Metals, Tsukuba, Ibaraki 305 (Japan)

    1996-12-09

    The heavy-fermion compound CePdAl with ZrNiAl-type crystal structure (hexagonal space group P6-bar2m) was investigated by powder neutron diffraction. The triangular coordination symmetry of magnetic Ce atoms on site 3f gives rise to geometrical frustration. CePdAl orders below T{sub N} = 2.7 K with an incommensurate antiferromagnetic propagation vector k=[1/2, 0, {tau}], {tau} approx. 0.35, and a longitudinal sine-wave (LSW) modulated spin arrangement. Magnetically ordered moments at Ce(1) and Ce(3) coexist with frustrated disordered moments at Ce(2). The experimentally determined magnetic structure is in agreement with group theoretical symmetry analysis considerations, calculated by the program MODY, which confirm that for Ce(2) an ordered magnetic moment parallel to the magnetically easy c-axis is forbidden by symmetry. Further low-temperature experiments give evidence for a second magnetic phase transition in CePdAl between 0.6 and 1.3 K. Magnetic structures of CePdAl are compared with those of the isostructural compound TbNiAl, where a non-zero ordered magnetic moment for the geometrically frustrated Tb(2) atoms is allowed by symmetry. (author)

  9. Correlation between magnetostriction and magnetic structure in pseudobinary compounds Tb(Co1-xFex2

    Directory of Open Access Journals (Sweden)

    Yue Wang

    2017-07-01

    Full Text Available Giant low-field magnetostriction has been achieved in pseudobinary Laves phase compounds RR’T2 (R and R’: rare earth elements; T: transition metal elements around the ferromagnetic - ferromagnetic (ferro.-ferro. transition temperature. Evolution of the magnetic structure across such transition requires comprehensive investigation. In this work, pseudobinary system Tb(Co1-xFex2 is selected to investigate the evolution of local magnetic moment, for which two end terminals TbCo2 and TbFe2 possess the rhombohedral (R structure at the ferromagnetic state but with different magnetic ordering temperatures (TC. Magnetometry measurements reveal that a composition independent ferromagnetic - ferromagnetic transition occurs at ∼100 K despite the increased Curie temperature TC with raised Fe concentration in the Tb(Co1-xFex2. Synchrotron XRD data reveal that both the lattice parameter and the lattice strain along the direction are abnormally temperature dependent, accompanied with experimentally observed magnetostriction abnormality at 100 K. In-situ neutron powder diffraction (NPD results show that the local magnetic moments of T2 (9e site atoms are also abnormally temperature dependent, which is larger at 100 K than that at a lower temperature 50 K. Such findings indicate close correlations between the magnetic structure and the magnetostrictive effect in the pseudobinary RT2 compounds.

  10. Correlation between the structure and infra-red absorption characteristics of mono-deuterated compounds: contribution to the study of organo-magnesium compounds

    International Nuclear Information System (INIS)

    Paillous, A.

    1965-10-01

    The high sensitivity of the ν (C-D) vibration to the variations brought about by the substitution of the carbon attached to the deuterium is shown in the case of organic or organo-metallic mono-deuterated molecules. In particular, syntheses of various mono-deuterated organo-magnesium compounds have been carried out; results are given concerning an infra-red spectrometric examination of these compounds in the range 2100 - 2250 cm -1 . The results show the existence of only one type of deuterated carbon, which suggests that the same carbanion is involved in various ionic associations for the different magnesium-containing compounds. (authors) [fr

  11. Irradiation induced creep in whiskers of NaCl

    International Nuclear Information System (INIS)

    Khan, J.A.A.

    1977-09-01

    Whiskers of NaCl have been grown and irradiated under flexion by X-rays (approximately 2x10 7 R/h) at room temperature and the residual curvature measured. Complete recovery of the initial form of the whisker within an hour's annealing at 400 0 C proves clearly that the observed deformation (creep) is due to the presence of dislocation loops. The choice of NaCl extremely simplifies the experiment and its interpretation since X-rays create point defects one by one. Moreover, this mode of irradiation, at room temperature, produces a very simple situation: perfect interstitial dislocation loops and immobile point defects which are little influenced by the applied stress. The flexion leads to a stress system which hardly differs from an uniaxial stress. One can study separately the preferential nucleation of dislocation loops and their differential growth by carrying out an irradiation under stress followed by an irradiation without stress and vice versa. It is shown that the induced creep is mostly due to the preferential nucleation of dislocation loops and is little affected by the differential growth of these loops. The nucleation period of the loops is very short: a dose of approximately 10 -5 d.p.a. is largely sufficient for the quasi completion of dislocation loops in a crystal having an impurity concentration of approximately 10 -3 [fr

  12. A novel asymmetric chair-like hydroxyl-bridged tetra-copper compound: Synthesis, supramolecular structure and magnetic property

    Science.gov (United States)

    Wang, Xiao-Feng; Du, Ke-Jie; Wang, Hong-Qing; Zhang, Xue-Li; Nie, Chang-Ming

    2017-06-01

    A new polynuclear Cu(II) compound, [Cu4(bpy)4(OH)4(H2O)(BTC)]NO3·8H2O (1), was prepared by self-assembly from the solution of copper(II) nitrate and two kinds of ligands, 2,2‧-bipyridine (bpy) and benzene-tricarboxylic acid (H3BTC). Single crystal structure analysis reveals that 1 features a rare asymmetric chair-like hydroxyl-bridged tetra-copper cluster: [Cu4(OH)4] core along with one H2O and one BTC3- occupied each terminal coordinated site. In addition, the magnetic property has been investigated.

  13. Structure Elucidation of A New Coumarin Type Compound, Alternamin, Isolated from the Plant (Murraya Alternans (Kurz) Swingle) Having The Antidote Activity on Snake Venoms

    International Nuclear Information System (INIS)

    Hla Myo Min; Mya Aye

    2004-06-01

    The structure of a new coumarin type compound isolated from the entitled species was elucidated by the full spectral analysis consisting of FTIR, 1H NMR, DQF COSY, 13C NMR, DEPT, EIMS (HR-EIMS), HMQC and HMBC. The antidote activities of the fresh juice and the ethanolic extract of the plant, and the isolated compound alternamin were also determined

  14. PHOTOELECTRON-SPECTROSCOPY STUDY OF THE ELECTRONIC-STRUCTURE OF THE INCOMMENSURATE INTERGROWTH COMPOUNDS (SBS)(1.15)(TIS2)(N) WITH N=1, 2

    NARCIS (Netherlands)

    REN, Y; HAAS, C; WIEGERS, GA

    1995-01-01

    The electronic structure of the inorganic misfit-layer compounds (SbS)(1.15)(TiS2)(n) (n = 1,2) has been investigated using x-ray photoemission spectroscopy (XPS), ultraviolet photoemission spectroscopy (UPS) and x-ray absorption spectroscopy (XAS). These compounds are built of alternating modulated

  15. Measurement and modeling of CO2 solubility in NaCl brine and CO2–saturated NaCl brine density

    DEFF Research Database (Denmark)

    Yan, Wei; Huang, Shengli; Stenby, Erling Halfdan

    2011-01-01

    over climate change and energy security. This work is an experimental and modeling study of two fundamental properties in high pressure CO2–NaCl brine equilibrium, i.e., CO2 solubility in NaCl brine and CO2–saturated NaCl brine density. A literature review of the available data was presented first...

  16. Organolanthanoid compounds

    International Nuclear Information System (INIS)

    Schumann, H.

    1984-01-01

    Up to little more than a decade ago organolanthanoid compounds were still a curiosity. Apart from the description of an isolated number of cyclopentadienyl and indenyl derivatives, very few significant contributions had been made to this interesting sector of organometallic chemistry. However, subsequent systematic studies using modern preparative and analytical techniques, together with X-ray single crystal structure determinations, enabled the isolation and characterization of a large number of very interesting homoleptic and heteroleptic compounds in which the lanthanoid is bound to hydrogen, to substituted or unsubstituted cyclopentadienyl groups, to allyl or alkynyl groups, or even to phosphorus ylides, trimethylsilyl, and carbonylmetal groups. These compounds, which are all extremely sensitive to oxygen and water, open up new possibilities in the field of catalysis and have great potential in organic synthesis - as recent studies with pentamethylcyclopentadienyl derivatives, organolanthanoid(II) compounds, and hexamethyllanthanoid complexes have already shown. (orig.) [de

  17. Molecular structures and thermodynamic properties of monohydrated gaseous iodine compounds: Modelling for severe accident simulation

    Science.gov (United States)

    Sudolská, Mária; Cantrel, Laurent; Budzák, Šimon; Černušák, Ivan

    2014-03-01

    Monohydrated complexes of iodine species (I, I2, HI, and HOI) have been studied by correlated ab initio calculations. The standard enthalpies of formation, Gibbs free energy and the temperature dependence of the heat capacities at constant pressure were calculated. The values obtained have been implemented in ASTEC nuclear accident simulation software to check the thermodynamic stability of hydrated iodine compounds in the reactor coolant system and in the nuclear containment building of a pressurised water reactor during a severe accident. It can be concluded that iodine complexes are thermodynamically unstable by means of positive Gibbs free energies and would be represented by trace level concentrations in severe accident conditions; thus it is well justified to only consider pure iodine species and not hydrated forms.

  18. Magnetic structure of the heavy-fermion compound U2Zn17

    DEFF Research Database (Denmark)

    Cox, D. E; Shirane, G.; Shapiro, S. M.

    1986-01-01

    The phase transition of U2Zn17 at 9.7K has been investigated by neutron powder diffraction. The transition corresponds to the onset of antiferromagnetic order where the U moments are oriented antiparallel to their neighbors within the basal planes and the near neighbor along the c^ axis of this r...... of this rhombohedral compound. At 5K, the ordered moments lie within the basal planes and are of magnitude (0.8±0.1) μB, which is substantially below the paramagnetic moment of 2.25 μB/U atom given by high-temperature susceptibility data......The phase transition of U2Zn17 at 9.7K has been investigated by neutron powder diffraction. The transition corresponds to the onset of antiferromagnetic order where the U moments are oriented antiparallel to their neighbors within the basal planes and the near neighbor along the c^ axis...

  19. Molecular Descriptors Family on Structure Activity Relationships 2. Insecticidal Activity of Neonicotinoid Compounds

    Directory of Open Access Journals (Sweden)

    Sorana BOLBOACĂ

    2005-01-01

    Full Text Available The neonicotinoids are the newest major class of insecticides modeled after the basic nicotine molecule having improved insecticide activity and generally low toxicity. The insecticidal activities of neonicotinoids were previous studied using 3D and standard partial least squares regression models. The paper describes the ability of the MDF SAR methodology in prediction of insecticidal activities of neonicotinoid compounds. The best MDF SAR bi-varied model was validated on training and test sets and its ability on prediction of insecticidal activity was compared with previous reported models. Even if the MDF SAR methodology is complex and time consuming the results worth the effort because they are statistical significant better then previous reported results.

  20. Study on the deterioration process of a chromium-free conversion coating on AZ91D magnesium alloy in NaCl solution

    International Nuclear Information System (INIS)

    Zhao Ming; Wu Shusen; An Ping; Luo Jirong

    2006-01-01

    The morphology of a chromium-free conversion coating for AZ91D magnesium alloy was observed with an Atomic Force Microscopy. The results showed the uniform conversion coating has a relatively smooth appearance with shallow valleys. The EDX results indicated that the compositions of the coating were mainly compounds of Mg, Al, Mn, P, Ca and O. The XRD result showed that the coating contained amorphous materials and a small quantity of crystalline compound. The pitting product of the coating in NaCl water solution mainly composed of Mg, Cl, Mn, P, Ca and O. The corrosion behavior of the samples in NaCl solution was also studied by electrochemical impedance spectroscopy (EIS), which was characterized by one capacitive loop and one inductive loop. Based upon study on both a mathematical model for Faradic admittance of coating in NaCl solution and EIS, it could be considered that the inductive loop was caused by the adsorption of Cl anion and the appearance of pitting corrosion. A degradation mechanism of the coating in NaCl solution is set forth: dissolution velocity of the Cl - adsorption regions of the coating is higher than those non-adsorption regions, for Cl - anions are selective adsorption at some regions of coating surface. When the adsorption regions of coating layer are penetrated by dissolution, the pitting comes into being. The degradation mechanism of conversion coating and the mathematical model are consistent with the EIS results, polarization measurement results and coating's corrosion test results

  1. Crystal engineering of ibuprofen compounds: From molecule to crystal structure to morphology prediction by computational simulation and experimental study

    Science.gov (United States)

    Zhang, Min; Liang, Zuozhong; Wu, Fei; Chen, Jian-Feng; Xue, Chunyu; Zhao, Hong

    2017-06-01

    We selected the crystal structures of ibuprofen with seven common space groups (Cc, P21/c, P212121, P21, Pbca, Pna21, and Pbcn), which was generated from ibuprofen molecule by molecular simulation. The predicted crystal structures of ibuprofen with space group P21/c has the lowest total energy and the largest density, which is nearly indistinguishable with experimental result. In addition, the XRD patterns for predicted crystal structure are highly consistent with recrystallization from solvent of ibuprofen. That indicates that the simulation can accurately predict the crystal structure of ibuprofen from the molecule. Furthermore, based on this crystal structure, we predicted the crystal habit in vacuum using the attachment energy (AE) method and considered solvent effects in a systematic way using the modified attachment energy (MAE) model. The simulation can accurately construct a complete process from molecule to crystal structure to morphology prediction. Experimentally, we observed crystal morphologies in four different polarity solvents compounds (ethanol, acetonitrile, ethyl acetate, and toluene). We found that the aspect ratio decreases of crystal habits in this ibuprofen system were found to vary with increasing solvent relative polarity. Besides, the modified crystal morphologies are in good agreement with the observed experimental morphologies. Finally, this work may guide computer-aided design of the desirable crystal morphology.

  2. Pressure induced magneto-structural phase transitions in layered RMn2X2 compounds (invited)

    International Nuclear Information System (INIS)

    Kennedy, Shane; Wang, Jianli; Campbell, Stewart; Hofmann, Michael; Dou, Shixue

    2014-01-01

    We have studied a range of pseudo-ternaries derived from the parent compound PrMn 2 Ge 2 , substituting for each constituent element with a smaller one to contract the lattice. This enables us to observe the magneto-elastic transitions that occur as the Mn-Mn nearest neighbour distance is reduced and to assess the role of Pr on the magnetism. Here, we report on the PrMn 2 Ge 2−x Si x , Pr 1−x Y x Mn 2 Ge 2 , and PrMn 2−x Fe x Ge 2 systems. The pressure produced by chemical substitution in these pseudo-ternaries is inherently non-uniform, with local pressure variations dependent on the local atomic distribution. We find that concentrated chemical substitution on the R or X site (e.g., in Pr 0.5 Y 0.5 Mn 2 Ge 2 and PrMn 2 Ge 0.8 Si 1.2 ) can produce a separation into two distinct magnetic phases, canted ferromagnetic and canted antiferromagnetic, with a commensurate phase gap in the crystalline lattice. This phase gap is a consequence of the combination of phase separation and spontaneous magnetostriction, which is positive on transition to the canted ferromagnetic phase and negative on transition to the canted antiferromagnetic phase. Our results show that co-existence of canted ferromagnetic and antiferromagnetic phases depends on chemical pressure from the rare earth and metalloid sites, on local lattice strain distributions and on applied magnetic field. We demonstrate that the effects of chemical pressure bear close resemblance to those of mechanical pressure on the parent compound

  3. Changes in the Structure of the Microbial Community Associated with Nannochloropsis salina following Treatments with Antibiotics and Bioactive Compounds

    Science.gov (United States)

    Geng, Haifeng; Tran-Gyamfi, Mary B.; Lane, Todd W.; Sale, Kenneth L.; Yu, Eizadora T.

    2016-01-01

    Open microalgae cultures host a myriad of bacteria, creating a complex system of interacting species that influence algal growth and health. Many algal microbiota studies have been conducted to determine the relative importance of bacterial taxa to algal culture health and physiological states, but these studies have not characterized the interspecies relationships in the microbial communities. We subjected Nanochroloropsis salina cultures to multiple chemical treatments (antibiotics and quorum sensing compounds) and obtained dense time-series data on changes to the microbial community using 16S gene amplicon metagenomic sequencing (21,029,577 reads for 23 samples) to measure microbial taxa-taxa abundance correlations. Short-term treatment with antibiotics resulted in substantially larger shifts in the microbiota structure compared to changes observed following treatment with signaling compounds and glucose. We also calculated operational taxonomic unit (OTU) associations and generated OTU correlation networks to provide an overview of possible bacterial OTU interactions. This analysis identified five major cohesive modules of microbiota with similar co-abundance profiles across different chemical treatments. The Eigengenes of OTU modules were examined for correlation with different external treatment factors. This correlation-based analysis revealed that culture age (time) and treatment types have primary effects on forming network modules and shaping the community structure. Additional network analysis detected Alteromonadeles and Alphaproteobacteria as having the highest centrality, suggesting these species are “keystone” OTUs in the microbial community. Furthermore, we illustrated that the chemical tropodithietic acid, which is secreted by several species in the Alphaproteobacteria taxon, is able to drastically change the structure of the microbiota within 3 h. Taken together, these results provide valuable insights into the structure of the microbiota

  4. Self-assembly of novel manganese (II) compounds based on bifunctional-group ligands: Synthesis, structures, and magnetic properties

    Science.gov (United States)

    Yan, Juan-zhi; Lu, Li-ping; Zhu, Miao-li; Feng, Si-si

    2018-06-01

    Four manganese (II) compounds are obtained by the reaction of manganese salts, triazole-derivatives and auxiliary reagents in aqueous solution or mix-solvents by routine or hydrothermal reactions. X-ray crystal structure analyses reveal that a neutral 0D compound [Mn(Hmctrz)2(H2O)2] (1) (H2mctrz = 1H-1,2,4-triazole-3-carboxylic acid) displays a centro-symmetric mononuclear octahedral entity with two Hmctrz- anions and two water molecules; two neutral 2D clusters [Mn(Hdctrz)(H2O)2]n (2) (H3dctrz = 1H-1,2,4-triazole-3,5-dicarboxylic acid) and [Mn2(pbtrz)(btca)]n·4nH2O (3) (pbtrz = 1,3-bis(1,2,4-triazol-1-yl)-propane&H4btca = benzene-1,2,4,5-tetracarboxylic acid) possess layer structures with Hdctrz2- linkers (2) and Mn(II)-pbtrz-Mn(II) building blocks periodically extended by μ-btca4- connectors (3); [Mn(pbtrz)]n·nOAc·nOH (4) shows a 3D diamond-shaped cationic framework with the anion void volume of 49.2%. Nitrogenous bases are used as the auxiliary ligand in compound 3 and the temple ligand in compounds 1, 2, and 4. Compounds 1-4 show antiferromagnetic coupling that has been fitted by different models with the molecular field approximate with D = - 0.129(1) cm-1 for 1, J = - 0.354(4) cm-1 for 2 and J = - 0.696(6) cm-1 for 3, respectively. The magnetic differences can be related to different superexchange interactions transmitted by the crystal lattice and/or the zero field splitting (ZFS) of the 6A1g single-ion states of 1 and the syn-anti-COO- of 2 as well as the mixed magnetic bridges of μ1-O and μ-pbtrz-μ-COO- of 3.

  5. Design of compound libraries based on natural product scaffolds and protein structure similarity clustering (PSSC)

    NARCIS (Netherlands)

    Balamurugan, Rengarajan; Dekker, Frank J; Waldmann, Herbert; Dekker, Frans

    Recent advances in structural biology, bioinformatics and combinatorial chemistry have significantly impacted the discovery of small molecules that modulate protein functions. Natural products which have evolved to bind to proteins may serve as biologically validated starting points for the design

  6. Thermoluminescence analysis of co-doped NaCl at low temperature irradiations

    Energy Technology Data Exchange (ETDEWEB)

    Cruz-Zaragoza, E., E-mail: ecruz@nucleares.unam.m [Instituto de Ciencias Nucleares, Universidad Nacional Autonoma de Mexico, A.P. 70-543, 04510 Mexico D.F. (Mexico); Ortiz, A. [Instituto de Ciencias Nucleares, Universidad Nacional Autonoma de Mexico, A.P. 70-543, 04510 Mexico D.F. (Mexico); Unidad Profesional Interdisciplinaria de Ingenieria y Tecnologias Avanzadas, IPN, Av. Instituto Politecnico Nacional 2580, Col. La Laguna Ticoman, 07340 Mexico D.F. (Mexico); Furetta, C. [Touro University Rome, Circne Gianicolense 15-17, 00153 Rome (Italy); Flores J, C.; Hernandez A, J.; Murrieta S, H. [Instituto de Fisica, Universidad Nacional Autonoma de Mexico, A.P. 20-364, 01000 Mexico D.F. (Mexico)

    2011-02-15

    The thermoluminescent response and kinetics parameters of NaCl, doubly activated by Ca-Mn and Cd-Mn ions, exposed to gamma radiation are analyzed. The doped NaCl samples were irradiated at relative low temperature, i.e. at the liquid nitrogen temperature (LNT) and at dry ice temperature (DIT), and the glow curves obtained after 2 Gy of gamma irradiation were analyzed using the computerized glow curve deconvolution (CGCD). An evident variation in the glow curve structure after LNT and DIT was observed. It seems that different kinds of trapping levels are activated at relative low temperature. The original two prominent peaks in compositions A (Ca,Mn) and B (Ca,Mn) have been changed in only one main peak with satellites in the low temperature side of the glow curves. In compositions C (Cd,Mn) and D (Cd,Mn), low temperature peaks become stronger and prominent than the high temperature peaks; this effect could be explained considering that the trapping probability for low temperature traps, the one very close to the conduction band, is enhanced by low temperatures during irradiation.

  7. First discovery and structural characterization of a new compound in Al-Si-O-C system

    International Nuclear Information System (INIS)

    Iwata, Tomoyuki; Kaga, Motoaki; Nakano, Hiromi; Fukuda, Koichiro

    2009-01-01

    A quaternary oxycarbide, [Al 16.77(5) Si 1.23(5) ] Σ 18 [O 3.04(9) C 10.96(9) ] Σ 14 , has been for the first time discovered in the Al-Si-O-C system. The crystal structure was characterized by X-ray powder diffraction, transmission electron microscopy and energy dispersive X-ray spectroscopy (EDX). The atom ratios [Al:Si] were determined by EDX, and the initial structural model was derived by the direct methods. The structural parameters as well as the atom ratios [O:C] were determined by the Rietveld method. The crystal is monoclinic (space group C2/m, Z=1) with lattice dimensions a=0.57404(1) nm, b=0.331435(5) nm, c=1.92410(2) nm, β=90.036(1) o and V=0.366076(9) nm 3 . The final structural model showed the positional disordering of Al/Si sites. The validity of the split-atom model was verified by the three-dimensional electron density distribution, the structural bias of which was reduced as much as possible using the maximum-entropy methods-based pattern fitting (MPF). The reliability indices calculated from the MPF were R wp =4.20% (S=1.14), R p =3.09%, R B =0.92% and R F =1.05%. The crystal was an inversion twin with nearly the same twin fraction. - Graphical abstract: A quaternary oxycarbide firstly discovered in the Al-Si-O-C system. The crystal is an inversion twin, and hence the structure is represented by a split-atom model. The three-dimensional electron density distribution is determined by the maximum-entropy methods-based pattern fitting, being consistent with the disordered structural model.

  8. Structural diversity of three Cu(II) compounds based on a new tripodal zwitterionic ligand: Syntheses, structures and properties

    Science.gov (United States)

    Zhou, Jie; Zhao, Jing-Song; Feng, Jing; Zhang, Xiao-Feng; Xu, Jian; Du, Lin; Xie, Ming-Jin; Zhao, Qi-Hua

    2018-03-01

    An exploration of reactions of 1,1‧,1″-(benzene-1,3,5-triyltris(methylene))tris(4-carboxypyridinium)-tribromide (H3LBr3) with Cu(II) salt under different pH conditions has led to the formation of three complexes, [Cu(HL)2(H2O)3]·4(ClO4)·3H2O (1), [Cu2(HL)(μ3-OH)(μ2-H2O)(H2O)2]·4(ClO4)·6H2O (2), and [Cu3(L)2Cl6(H2O)4]·4H2O (3). Single-crystal X-ray analyses revealed that complex 1 displays a discrete mononuclear structure with the ligand in a bowl-shaped configuration. Complex 2 possesses a tetranuclear 1D beaded chain structure. While complex 3 features a discrete trinuclear 'H-type' structure with the ligand in a chair-like configuration. The distinct compositions and structures of 1-3 are mainly ascribed to the different pH values of the reaction solution, the influences of anions, as well as the configurations which the zwitterion ligands adopt. The magnetic properties of 2, and the photoluminescence properties of 2, and 3 have been investigated. Moreover, powder X-ray diffraction, infrared spectroscopy, and elemental analysis were also performed.

  9. Theoretical simulations of the structural stabilities, elastic, thermodynamic and electronic properties of Pt3Sc and Pt3Y compounds

    Science.gov (United States)

    Boulechfar, R.; Khenioui, Y.; Drablia, S.; Meradji, H.; Abu-Jafar, M.; Omran, S. Bin; Khenata, R.; Ghemid, S.

    2018-05-01

    Ab-initio calculations based on density functional theory have been performed to study the structural, electronic, thermodynamic and mechanical properties of intermetallic compounds Pt3Sc and Pt3Y using the full-potential linearized augmented plane wave(FP-LAPW) method. The total energy calculations performed for L12, D022 and D024 structures confirm the experimental phase stability. Using the generalized gradient approximation (GGA), the values of enthalpies formation are -1.23 eV/atom and -1.18 eV/atom for Pt3Sc and Pt3Y, respectively. The densities of states (DOS) spectra show the existence of a pseudo-gap at the Fermi level for both compounds which indicate the strong spd hybridization and directing covalent bonding. Furthermore, the density of states at the Fermi level N(EF), the electronic specific heat coefficient (γele) and the number of bonding electrons per atom are predicted in addition to the elastic constants (C11, C12 and C44). The shear modulus (GH), Young's modulus (E), Poisson's ratio (ν), anisotropy factor (A), ratio of B/GH and Cauchy pressure (C12-C44) are also estimated. These parameters show that the Pt3Sc and Pt3Y are ductile compounds. The thermodynamic properties were calculated using the quasi-harmonic Debye model to account for their lattice vibrations. In addition, the influence of the temperature and pressure was analyzed on the heat capacities (Cp and Cv), thermal expansion coefficient (α), Debye temperature (θD) and Grüneisen parameter (γ).

  10. Self-consistent electronic structure of the refractory metal ZrB2, a pseudographite intercalation compound

    International Nuclear Information System (INIS)

    Johnson, D.L.; Harmon, B.N.; Liu, S.H.

    1980-01-01

    The self-consistent band structure of ZrB 2 has been evaluated using the KKR method. It is noted that a large charge transfer is not necessary to explain many of the experimental results which can be understood in terms of the band structure and the bonding nature of the wave functions. X-ray photoemission spectra and optical reflectance measurements are compared with the calculated density of states and joint density of states, respectively. The calculations are also discussed with reference to nuclear quadrupole experiments, Hall effect measurements, and the electronic specific heat. The similarities to intercalated graphite and related compounds are discussed and the strong bonding as reflected in the hardness and high melting point is considered

  11. First principles electronic structure and optical properties of the Zintl compound Eu3In2P4

    KAUST Repository

    Singh, Nirpendra; Schwingenschlö gl, Udo

    2011-01-01

    We have performed full-potential calculations of the electronic structure and optical properties of the newly found Zintl compound Eu3In 2P4. Eu3In2P4 turns out to be a small gap semiconductor with an energy gap of 0.42 eV, which is in agreement with the experimental value of 0.452 eV. The peaks of the optical spectra originate mainly from transitions between occupied Eu 4f states in the valence band and unoccupied Eu 5d states in the conduction band. A considerable anisotropy is observed for the parallel and perpendicular components in the frequency dependent optical spectra. The spectral features are explained in terms of the band structure. © 2011 Elsevier B.V. All rights reserved.

  12. First principles electronic structure and optical properties of the Zintl compound Eu3In2P4

    KAUST Repository

    Singh, Nirpendra

    2011-05-01

    We have performed full-potential calculations of the electronic structure and optical properties of the newly found Zintl compound Eu3In 2P4. Eu3In2P4 turns out to be a small gap semiconductor with an energy gap of 0.42 eV, which is in agreement with the experimental value of 0.452 eV. The peaks of the optical spectra originate mainly from transitions between occupied Eu 4f states in the valence band and unoccupied Eu 5d states in the conduction band. A considerable anisotropy is observed for the parallel and perpendicular components in the frequency dependent optical spectra. The spectral features are explained in terms of the band structure. © 2011 Elsevier B.V. All rights reserved.

  13. Two rhodamine 6G derivative compounds: a structural and fluorescence single-crystal study.

    Science.gov (United States)

    Di Paolo, Matias; Bossi, Mariano L; Baggio, Ricardo; Suarez, Sebastián A

    2016-10-01

    The synthesis, characterization, structural analysis and fluorescence properties of two rhodamine 6G derivatives are described, namely a propargylamine derivative, 3',6'-bis(ethylamino)-2',7'-dimethyl-2-(methylcyanide)spiro[isoindole-1,9'-xanthen]-3(2H)-one (I), and a γ-aminobutyric acid (GABA) derivative, 3',6'-bis(ethylamino)-2',7'-dimethyl-3-oxospiro[isoindole-1,9'-xanthen]-2(3H)-yl)butyricacid (II). Both structures are compared with four similar ones from the Cambridge Structural Database (CSD), and the interactions involved in the stabilization are analyzed using the atoms in molecules (AIM) theory. Finally, a single-crystal in-situ reaction study is presented, carried out by fluorescence methods, which enabled the `opening' of the spirolactam ring in the solid phase.

  14. Structural Search for High Pressure CS2 and Xe-Cl Compounds

    Science.gov (United States)

    Zarifi, Niloofar; Tse, John S.

    2018-04-01

    The recent successful implementation of several methodologies for the prediction of crystal structures based on the first-principles electronic structure have ushered in a new area of computational chemistry. In this study, the two most popular methods, namely genetic evolution and particle swarm optimization, were applied to the investigation of stable crystalline polymorphs of solid carbon disulfide and xenon halides at high pressure. It was found that both methods have their own merits. However, there are subtleties that need to be considered for the proper execution of the methods. We found a two-dimensional (2D) layered structure that may be responsible for the superconductivity in CS2. Except for XeCl2, no thermodynamically stable crystalline Xe halides were found under 60 GPa in the halide-rich region of the phase diagram.

  15. Electronic structure and magnetic properties of GdM2 compounds

    International Nuclear Information System (INIS)

    Kantorovich, S.S.

    2003-01-01

    The formation of chain-like aggregates is studied theoretically on the basis of the model bidisperse ferrofluid, consisting of two fractions of small and large particles. Various topological structures of chains, containing particles of both fractions, are considered. The equilibrium chain distribution is obtained with the help of density functional approach. This model results are evidence of the fact that in spite of the small particle magnetic moment value being low, the presence of the latter fraction exerts a considerable influence on the ferrofluid microstructure. The chain aggregate structure appearance probabilities are calculated and the phase diagram allowing one to find the most probable chain structure in real ferrofluid, knowing only the continuous particle size distribution, is built

  16. Impact of hydrogen absorption on crystal structure and magnetic properties of RE{sub 2}T{sub 2}X compounds

    Energy Technology Data Exchange (ETDEWEB)

    Mašková, S., E-mail: maskova@mag.mff.cuni.cz [Department of Condensed Matter Physics, Charles University, Prague 2 (Czech Republic); Kolomiets, A. [Department of Condensed Matter Physics, Charles University, Prague 2 (Czech Republic); Department of Physics, Lviv Polytechnic National University, Lviv (Ukraine); Havela, L. [Department of Condensed Matter Physics, Charles University, Prague 2 (Czech Republic); Andreev, A.V. [Institute of Physics, AVCR, Prague 8 (Czech Republic); Svoboda, P. [Department of Condensed Matter Physics, Charles University, Prague 2 (Czech Republic)

    2015-10-05

    Highlights: • RE{sub 2}Pd{sub 2}In(Sn) compounds absorb, depending on RE, different amounts of hydrogen. • Compounds with the light rare earths become amorphous upon the hydrogenation. • Compounds with the heavy rare earths preserve the original tetragonal structure. • Magnetic ordering temperatures of RE{sub 2}Pd{sub 2}In compounds are reduced by the hydrogenation. - Abstract: RE{sub 2}Pd{sub 2}In, RE{sub 2}Pd{sub 2}Sn compounds (RE = rare earth) absorb, depending on the rare earth (RE) element, different amounts of hydrogen. The parent compounds RE{sub 2}Pd{sub 2}In show the linear decrease of both lattice parameters and the unit cell volume with the increasing atomic number of RE, attributed to the lanthanide contraction. All the compounds absorb at least 2 H/f.u.; the tetragonal structure is merely expanded. The expansion is anisotropic (Δc/c > Δa/a), and for RE = Tb, Dy, Ho, and Er the lattice even contracts along the a-axis (Δa/a < 0), whereas Δc/c still weakly increases. A higher H concentration can be achieved in the compounds with light rare earths (La, Nd, both for In and Sn), which then become amorphous. The magnetic ordering temperatures of all studied RE{sub 2}Pd{sub 2}In compounds are dramatically reduced by the hydrogenation, typically to the temperature range below 1.8 K.

  17. Structure of Thermobifida fusca DyP-type peroxidase and activity towards Kraft lignin and lignin model compounds.

    Science.gov (United States)

    Rahmanpour, Rahman; Rea, Dean; Jamshidi, Shirin; Fülöp, Vilmos; Bugg, Timothy D H

    2016-03-15

    A Dyp-type peroxidase enzyme from thermophilic cellulose degrader Thermobifida fusca (TfuDyP) was investigated for catalytic ability towards lignin oxidation. TfuDyP was characterised kinetically against a range of phenolic substrates, and a compound I reaction intermediate was observed via pre-steady state kinetic analysis at λmax 404 nm. TfuDyP showed reactivity towards Kraft lignin, and was found to oxidise a β-aryl ether lignin model compound, forming an oxidised dimer. A crystal structure of TfuDyP was determined, to 1.8 Å resolution, which was found to contain a diatomic oxygen ligand bound to the heme centre, positioned close to active site residues Asp-203 and Arg-315. The structure contains two channels providing access to the heme cofactor for organic substrates and hydrogen peroxide. Site-directed mutant D203A showed no activity towards phenolic substrates, but reduced activity towards ABTS, while mutant R315Q showed no activity towards phenolic substrates, nor ABTS. Copyright © 2016 Elsevier Inc. All rights reserved.

  18. Surface modelling on heavy atom crystalline compounds: HfO2 and UO2 fluorite structures

    International Nuclear Information System (INIS)

    Evarestov, Robert; Bandura, Andrei; Blokhin, Eugeny

    2009-01-01

    The study of the bulk and surface properties of cubic (fluorite structure) HfO 2 and UO 2 was performed using the hybrid Hartree-Fock density functional theory linear combination of atomic orbitals simulations via the CRYSTAL06 computer code. The Stuttgart small-core pseudopotentials and corresponding basis sets were used for the core-valence interactions. The influence of relativistic effects on the structure and properties of the systems was studied. It was found that surface properties of Mott-Hubbard dielectric UO 2 differ from those found for other metal oxides with the closed-shell configuration of d-electrons

  19. Thermoelectric properties of thin film and superlattice structure of IV-VI and V-VI compound semiconductors

    International Nuclear Information System (INIS)

    Blumers, Mathias

    2012-01-01

    The basic material property governing the efficiency of thermoelectric applications is the thermoelectric figure of merit Z=S 2 .σ/k, where S is the Seebeck-coefficient, σ is the electrical conductivity and k the thermal conductivity. A promising concept of increasing Z by one and two dimensional quantum well superlattices (QW-SL) was introduced in the early 1990s in terms of theoretical predictions. The realization of such low dimensional systems is done by use of semiconductor compounds with different energy gaps. The ambition of the Nitherma project was to investigate the thermoelectric properties of superlattices and Multi-Quantum-Well-structures (MQW) made of Pb 1-x Sr x Te and Bi 2 (Se x Te 1-x ) 3 , respectively. Therefore SL- and MQW-structures of this materials were grown and Z was determined by measuring of S, σ and κ parallel to the layer planes. Aim of this thesis is the interpretation of the transport measurements (S,σ,κ) of low dimensional structures and the improvement of preparation and measurement techniques. The influence of low dimensionality on the thermal conductivity in SL- and MQW-structures was investigated by measurements on structures with different layer thicknesses. In addition, measurements of the Seebeck-coefficient were performed, also to verify the results of the participating groups.

  20. Crystal, magnetic, calorimetric and electronic structure investigation of GdScGe1-x Sb x compounds

    Science.gov (United States)

    Guillou, F.; Pathak, A. K.; Hackett, T. A.; Paudyal, D.; Mudryk, Y.; Pecharsky, V. K.

    2017-12-01

    Experimental investigations of crystal structure, magnetism and heat capacity of compounds in the pseudoternary GdScGe-GdScSb system combined with density functional theory projections have been employed to clarify the interplay between the crystal structure and magnetism in this series of RTX materials (R  =  rare-earth, T   =  transition metal and X  =  p-block element). We demonstrate that the CeScSi-type structure adopted by GdScGe and CeFeSi-type structure adopted by GdScSb coexist over a limited range of compositions 0.65 ≤slant x ≤slant 0.9 . Antimony for Ge substitutions in GdScGe result in an anisotropic expansion of the unit cell of the parent that is most pronounced along the c axis. We believe that such expansion acts as the driving force for the instability of the double layer CeScSi-type structure of the parent germanide. Extensive, yet limited Sb substitutions 0 ≤slant x disappearance of the induced magnetic moments on Sc. For the parent antimonide, heat capacity measurements indicate an additional transition below the main antiferromagnetic transition.

  1. Structure and magnetic ground states of spin-orbit coupled compound alpha-RuCl3

    Science.gov (United States)

    Banerjee, Arnab; Bridges, Craig; Yan, Jiaqiang; Mandrus, David; Stone, Matthew; Aczel, Adam; Li, Ling; Yiu, Yuen; Lumsden, Mark; Chakoumakos, Bryan; Tennant, Alan; Nagler, Stephen

    2015-03-01

    The layered material alpha-RuCl3 is composed of stacks of weakly coupled honeycomb lattices of octahedrally coordinated Ru3 + ions. The Ru ion ground state has 5 d electrons in the low spin state, with spin-orbit coupling very strong compared to other terms in the single ion Hamiltonian. The material is therefore an excellent candidate for investigating possible Heisenberg-Kitaev physics. In addition, this compound is very amenable to investigation by neutron scattering to explore the magnetic ground state and excitations in detail. In this talk, we discuss the synthesis of phase-pure alpha-RuCl3 and the characterization of the magnetization, susceptibility, and heat-capacity. We also report neutron diffraction on both powder and single crystal alpha-RuCl3, identifying the low temperature magnetic order observed in the material. The results, when compared to theoretical calculations, shed light on the relative importance of Kitaev and Heisenberg terms in the Hamiltonian. The research is supported by the DOE BES Scientific User Facility Division.

  2. Structural characterization of homogalacturonan by NMR spectroscopy - assignment of reference compounds

    DEFF Research Database (Denmark)

    Petersen, Bent O.; Meier, Sebastian; Duus, Jens Øllgaard

    2008-01-01

    Complete assignment of 1H and 13C NMR of six hexagalactopyranuronic acids with varying degree and pattern of methyl esterification is reported. The NMR experiments were run at room temperature using approximately 2 mg of sample making this method convenient for studying the structure...

  3. Magnetic structure of the magnetocaloric compound AlFe2B2

    Czech Academy of Sciences Publication Activity Database

    Cedervall, J.; Andersson, M. S.; Sarkar, T.; Delczeg-Czirjak, E. K.; Bergqvist, L.; Hansen, T. C.; Beran, Přemysl; Nordblad, P.; Sahlberg, M.

    2016-01-01

    Roč. 664, APR (2016), s. 784-791 ISSN 0925-8388 Institutional support: RVO:61389005 Keywords : X-ray diffraction * neutron diffraction * magnetic structure Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 3.133, year: 2016

  4. Solid and liquid thermal expansion and structural observations in the quasicrystalline Cd84Yb16 compound

    International Nuclear Information System (INIS)

    Kramer, M.J.; Lograsso, T.A.; Sordelet, D.J.

    2010-01-01

    The structure of single-grain Cd 84 Yb 16 samples aligned along the twofold and fivefold axes has been followed from 300 to 1050 K using high-energy synchrotron X-rays. The quasicrystal phase is stable up to its melting temperature of 914 K and has a large linear thermal expansion of 37.1 ppm K -1 over this temperature range. The samples melt congruently over a temperature range of less than 1 K. The liquid is 7% less dense than the solid and, upon cooling from the melt, the quasicrystal phase directly solidifies within a 1 K interval. The amount of undercooling achieved, about 5-25 K, was dependent on the cooling rate. The total scattering function of the liquid is consistent with a dilute liquid Cd structure. These results agree with suggestions that the structure of the liquid must undergo reordering in order to form the solid phases. However, there is no compelling evidence for icosahedral short-range order in the liquid prior to the formation of the quasicrystalline structure.

  5. Crystal chemical analysis of formation of solid solutions on the basis of compounds with garnet structure

    International Nuclear Information System (INIS)

    Kuz'micheva, G.M.; Kozlikin, S.N.

    1989-01-01

    Crystal chemical formulas permitting to evaluate the character of changes in interatomic distances during isomorphous substitution and, hence, the probability of formation of internal solid solutions and successive isomorphous substitution, are presented. The possibility of formation of introduction solid solutions is considered, using as an example Sc, Y oxides, rare earths with garnet structure

  6. Charge superlattice effects on the electronic structure of a model acceptor graphite intercalation compound

    International Nuclear Information System (INIS)

    Campagnoli, G.; Tosatti, E.

    1981-08-01

    In the present attempt we have considered a model ordered situation (a super-superlattice) where starting from a basic stoichiometry C 8 X, a fraction 1/3 of the molecules acquire one electron, the remaining 2/3 being left neutral. We have performed an electronic structure calculation using tight-binding plus electrostatic (Hartree) self-consistency

  7. Hygroscopic Behavior of Multicomponent Aerosols Involving NaCl and Dicarboxylic Acids.

    Science.gov (United States)

    Peng, Chao; Jing, Bo; Guo, Yu-Cong; Zhang, Yun-Hong; Ge, Mao-Fa

    2016-02-25

    Atmospheric aerosols are usually complex mixtures of inorganic and organic compounds. The hygroscopicity of mixed particles is closely related to their chemical composition and interactions between components, which is still poorly understood. In this study, the hygroscopic properties of submicron particles composed of NaCl and dicarboxylic acids including oxalic acid (OA), malonic acid (MA), and succinic acid (SA) with various mass ratios are investigated with a hygroscopicity tandem differential mobility analyzer (HTDMA) system. Both the Zdanovskii-Stokes-Robinson (ZSR) method and extended aerosol inorganics model (E-AIM) are applied to predict the water uptake behaviors of sodium chloride/dicarboxylic acid mixtures. For NaCl/OA mixed particles, the measured growth factors were significantly lower than predictions from the model methods, indicating a change in particle composition caused by chloride depletion. The hygroscopic growth of NaCl/MA particles was well described by E-AIM, and that of NaCl/SA particles was dependent upon mixing ratio. Compared with model predictions, it was determined that water uptake of the NaCl/OA mixture could be enhanced and could be closer to the predictions by addition of levoglucosan or malonic acid, which retained water even at low relative humidity (RH), leading to inhibition of HCl evaporation during dehydration. These results demonstrate that the coexisting hygroscopic species have a strong influence on the phase state of particles, thus affecting chemical interactions between inorganic and organic compounds as well as the overall hygroscopicity of mixed particles.

  8. CO2 Fixation by Membrane Separated NaCl Electrolysis

    DEFF Research Database (Denmark)

    Park, Hyun Sic; Lee, Ju Sung; Han, Junyoung

    2015-01-01

    for converting CO2 into CaCO3 requires high temperature and high pressure as reaction conditions. This study proposes a method to fixate CaCO3 stably by using relatively less energy than existing methods. After forming NaOH absorbent solution through electrolysis of NaCl in seawater, CaCO3 was precipitated...... crystal product was high-purity calcite. The study shows a successful method for fixating CO2 by reducing carbon dioxide released into the atmosphere while forming high-purity CaCO3.......Atmospheric concentrations of carbon dioxide (CO2), a major cause of global warming, have been rising due to industrial development. Carbon capture and storage (CCS), which is regarded as the most effective way to reduce such atmospheric CO2 concentrations, has several environmental and technical...

  9. Impaired NaCl taste thresholds in Zn deprived rats

    International Nuclear Information System (INIS)

    Brosvic, G.M.; Slotnick, B.M.; Nelson, N.; Henkin, R.I.

    1986-01-01

    Zn deficiency is a relatively common cause of loss of taste acuity in humans. In some patients replacement with exogenous Zn results in rapid reversal of the loss whereas in others prolonged treatment is needed to restore normal taste function. To study this 300 gm outbred Sprague Dawley rats were given Zn deficient diet (< 1 ppm Zn) supplemented with Zn in drinking water (0.1 gm Zn/100 gm body weight). Rats were trained in an automated operant conditions procedure and NaCl taste thresholds determined. During an initial training period and over two replications mean thresholds were 0.006% and mean plasma Zn was 90 +/- 2 μg/dl (M +/- SEM) determined by flame atomic absorption spectrophotometry. Rats were then divided into two groups; in one (3 rats) Zn supplement was removed, in the other (4 rats), pair-fed with the former group, Zn supplement was continued. In 10 days NaCl thresholds in Zn deprived rats increased significantly (0.07%, p < 0.01) and in 17 days increased 13 fold (0.08%) but thresholds for pair fed, supplemented rats remained constant (0.006%). There was no overlap in response between any rat in the two groups. Plasma Zn at 17 days in Zn-deprived rats was significantly below pair-fed rats (52 +/- 13 vs 89 +/- 6 μg/dl, respectively, P < 0.01). At this time Zn-deprived rats were supplemented with Zn for 27 days without any reduction in taste thresholds. These preliminary results are consistent with previous observations in Zn deficient patients

  10. NaCl stress-induced changes in the essential oil quality and abietane diterpene yield and composition in common sage

    Directory of Open Access Journals (Sweden)

    Taieb Tounekti

    2015-09-01

    Full Text Available Aim: The purpose of this study was to evaluate how increasing NaCl salinity in the medium can affects the essential oils (EOs composition and phenolic diterpene content and yield in leaves of Salvia officinalis L. The protective role of such compounds against NaCl stress was also argued with regard to some physiological characteristics of the plant (water and ionic relations as well as the leaf gas exchanges. Materials and Methods: Potted plants were exposed to increasing NaCl concentrations (0, 50, 75 and 100 mM for 4 weeks during July 2012. Replicates from each treatment were harvested after 0, 2, 3 and 4 weeks of adding salt to perform physiological measurements and biochemical analysis. Results: Sage EOs were rich in manool, viridiflorol, camphor, and borneol. Irrigation with a solution containing 100 mM NaCl for 4 weeks increased considerably 1.8-cineole, camphor and beta-thujone concentrations, whereas lower concentrations (50 and 75 mM had no effects. On the contrary, borneol and viridiflorol concentrations decreased significantly under the former treatment, while manool and total fatty acid concentrations were not affected. Leaf extracts contained also several diterpenes such as carnosic acid (CA, carnosol (CAR and 12- and #1054;-methoxy carnosic acid (MCA. The concentrations and total contents of CA and MCA increased after 3 weeks of irrigation with 75 or 100 mM NaCl. The 50 mM NaCl had no effect on these diterpenes. Our results suggest a protective role for CA against salinity stress. Conclusion: This study may provide ways to manipulate the concentration and yield of some phenolic diterpenes and EOs in sage. In fact soil salinity may favour a directional production of particular components of interest. [J Intercult Ethnopharmacol 2015; 4(3.000: 208-216

  11. The effect of crystal structure stability on the mobility of gas bubbles in intermetallic uranium compounds

    International Nuclear Information System (INIS)

    Rest, J.; Hofman, G.L.; Birtcher, R.C.

    1988-01-01

    Irradiation experiments with certain low-enrichment, high-density, uranium-base intermetallic alloys that are candidate reactor fuel materials, such as U 3 Si and U 6 Fe, have revealed extraordinarily large voids at low and medium fuel burnup. This phenomenon of breakaway swelling does not occur in other fuel types, such as U 3 Si 2 and UAl 3 , where a distribution of relatively small and stable fission gas bubbles forms. In situ transmission electron microscope observations of ion radiation-induced rapid swelling of intermetallic materials are consistent with growth by plastic flow. Large radiation enhancement of plastic flow in amorphous materials has been observed in several independent experiments and is thought to be a general materials phenomenon. The basis for a microscopic theory of fission gas bubble behavior in irradiated amorphous compounds has been formulated. The assumption underlying the overall theory is that the evolution of the porosity from that observed in the crystalline material to that observed in irradiated amorphous U 3 Si as a function of fluence is due to a softening of the irradiated amorphous material. Bubble growth in the low-viscosity material has been approximated by an effective enhanced diffusivity. Mechanisms are included for the radiation-induced softening of the amorphous material, and for a relation between gas atom mobilities and radiation-induced (defect-generated) changes in the material. Results of the analysis indicate that the observed rapid swelling in U 3 Si arises directly from enhanced bubble migration and coalescence due to plastic flow. 34 refs., 11 figs

  12. Three-Dimensional Numerical Analysis of Compound Lining in Complex Underground Surge-Shaft Structure

    Directory of Open Access Journals (Sweden)

    Juntao Chen

    2015-01-01

    Full Text Available The mechanical behavior of lining structure of deep-embedded cylinder surge shaft with multifork tunnel is analyzed using three-dimensional nonlinear FEM. With the elastic-plastic constitutive relations of rock mass imported and the implicit bolt element and distributed concrete cracking model adopted, a computing method of complex surge shaft is presented for the simulation of underground excavations and concrete lining cracks. In order to reflect the interaction and initial gap between rock mass and concrete lining, a three-dimensional nonlinear interface element is adopted, which can take into account both the normal and tangential characteristics. By an actual engineering computation, the distortion characteristics and stress distribution rules of the dimensional multifork surge-shaft lining structure under different behavior are revealed. The results verify the rationality and feasibility of this computation model and method and provide a new idea and reference for the complex surge-shaft design and construction.

  13. Crystal structures and intermolecular interactions of two novel antioxidant triazolyl-benzimidazole compounds

    International Nuclear Information System (INIS)

    Karayel, A.; Özbey, S.; Ayhan-Kılcıgil, G.; Kuş, C.

    2015-01-01

    The crystal structures of 5-(2-(p-chlorophenylbenzimidazol-1-yl-methyl)-4-(3-fluorophenyl)-2, 4-dihydro-[1,2,4]-triazole-3-thione (G6C) and 5-(2-(p-chlorophenylbenzimidazol-1-yl-methyl)-4-(2-methylphenyl)-2, 4-dihydro-[1,2,4]-triazole-3-thione (G4C) have been determined by single-crystal X-ray diffraction. Benzimidazole ring systems in both molecules are planar. The triazole part is almost perpendicular to the phenyl and the benzimidazole parts of the molecules in order to avoid steric interactions between the rings. The crystal structures are stabilized by intermolecular hydrogen bonds between the amino group of the triazole and the nitrogen atom of benzimidazole of a neighboring molecule

  14. New Tetracobalt Cluster Compounds for Electrocatalytic Proton Reduction: Syntheses, Structures, and Reactivity

    NARCIS (Netherlands)

    Li, P.; Zaffaroni, R.; de Bruin, B.; Reek, J.N.H.

    2015-01-01

    Reaction of Co-2(CO)(8) and 1,3-propanedithiol in a 1: 1 molar ratio in toluene affords a novel tetracobalt complex, [(mu(2)-pdt)(2)(mu(3)-S)Co-4(CO)(6)] (pdt=-SCH2CH2CH2S-, 1), which possesses some of the structural features of the active site of [FeFe]-hydrogenase. Carbonyl displacement reaction

  15. Current knowledge on exocrine glands in carabid beetles: structure, function and chemical compounds

    Directory of Open Access Journals (Sweden)

    Anita Giglio

    2011-05-01

    Full Text Available Many exocrine products used by ground beetles are pheromones and allomones that regulate intra- and interspecific interactions and contribute to their success in terrestrial ecosystems. This mini-review attempts to unify major themes related to the exocrine glands of carabid beetles. Here we report on both glandular structures and the role of secretions in carabid adults, and that little information is available on the ecological significance of glandular secretions in pre-imaginal stages.

  16. How to benchmark methods for structure-based virtual screening of large compound libraries.

    Science.gov (United States)

    Christofferson, Andrew J; Huang, Niu

    2012-01-01

    Structure-based virtual screening is a useful computational technique for ligand discovery. To systematically evaluate different docking approaches, it is important to have a consistent benchmarking protocol that is both relevant and unbiased. Here, we describe the designing of a benchmarking data set for docking screen assessment, a standard docking screening process, and the analysis and presentation of the enrichment of annotated ligands among a background decoy database.

  17. Current knowledge on exocrine glands in carabid beetles: structure, function and chemical compounds.

    Science.gov (United States)

    Giglio, Anita; Brandmayr, Pietro; Talarico, Federica; Brandmayr, Tullia Zetto

    2011-01-01

    Many exocrine products used by ground beetles are pheromones and allomones that regulate intra- and interspecific interactions and contribute to their success in terrestrial ecosystems. This mini-review attempts to unify major themes related to the exocrine glands of carabid beetles. Here we report on both glandular structures and the role of secretions in carabid adults, and that little information is available on the ecological significance of glandular secretions in pre-imaginal stages.

  18. Crystallographic characterization of cement pastes hydrated with NaCl; Caracterizacao cristalografica de pastas de cimento hidratadas com NaCl

    Energy Technology Data Exchange (ETDEWEB)

    Melo, Carina Gabriela de Melo e; Martinelli, Antonio Eduardo; Melo, Dulce Maria Araujo; Melo, Marcus Antonio de Freitas; Melo, Vitor Rodrigo de Melo e [Universidade Federal do Rio Grande do Norte (UFRN), Natal, RN (Brazil)

    2012-07-01

    One of the major current challenges faced by oil companies is the exploration of pre salt basins. Salt layers deposited upon the evaporation of ocean water and continental separation are mainly formed by NaCl and isolate immense oil reservoirs. The mechanical stability and zonal isolation of oil wells that run through salt layers must be fulfilled by cement sheaths saturated with NaCl to assure chemical compatibility between cement and salt layer. The present study aimed at evaluating the effect of NaCl addition on the hydration of oil well cement slurries as well as identifying the nature of crystalline phases present in the hardened cement. To that end, cement slurries containing NaCl were mixed, hardened and characterized by X-ray diffraction. The results revealed that the presence of NaCl affects the formation of hydration products by the presence of Friedel's salt. The intensity of the corresponding peaks increase as the contents of NaCl in the slurry increase. High concentrations of NaCl in Portland slurries increase the setting time of cement and the presence of Friedel's salt decreases the strength of the hardened cement. (author)

  19. Nanoscopic diffusion studies on III-V compound semiconductor structures: Experiment and theory

    Science.gov (United States)

    Gonzalez Debs, Mariam

    The electronic structure of multilayer semiconductor heterostructures is affected by the detailed compositional profiles throughout the structure and at critical interfaces. The extent of interdiffusion across these interfaces places limits on both the processing time and temperatures for many applications based on the resultant compositional profile and associated electronic structure. Atomic and phenomenological methods were used in this work through the combination of experiment and theory to understand the nanoscopic mechanisms in complex heterostructures. Two principal studies were conducted. Tin diffusion in GaAs was studied by fitting complex experimental diffusion profiles to a phenomenological model which involved the diffusion of substitutional and interstitial dopant atoms. A methodology was developed combining both the atomistic model and the use of key features within these experimentally-obtained diffusion profiles to determine meaningful values of the transport and defect reaction rate parameters. Interdiffusion across AlSb/GaSb multi-quantum well interfaces was also studied. The chemical diffusion coefficient characterizing the AlSb/GaSb diffusion couple was quantitatively determined by fitting the observed photoluminescence (PL) peak shifts to the solution of the Schrodinger equation using a potential derived from the solution of the diffusion equation to quantify the interband transition energy shifts. First-principles calculations implementing Density Functional Theory were performed to study the thermochemistry of point defects as a function of local environment, allowing a direct comparison of interfacial and bulk diffusion phenomena within these nanoscopic structures. Significant differences were observed in the Ga and Al vacancy formation energies at the AlSb/GaSb interface when compared to bulk AlSb and GaSb with the largest change found for Al vacancies. The AlSb/GaSb structures were further studied using positron annihilation spectroscopy

  20. Structure and electronic properties of ordered binay thin-film compounds of rare earths with transition metals

    International Nuclear Information System (INIS)

    Schneider, W.

    2004-01-01

    The present thesis deals with preparation of structurally ordered thin-film compounds of the rare-earths Ce and Dy with the transition metals Pd, Rh, and Ni as well as with investigations of their crystalline and electronic structures. Typically 10 nm-thick films were grown in-situ by deposition of the rare-earth metals onto single crystalline transitionmetal substrates or alternatively by codeposition of both constituents onto a W(110) single crystal. In both cases deposition was followed by short-term annealing at temperatures of 400-1000 C to achieve crystalline order. The latter was analyzed by means of low-energy electron-diffraction (LEED) and evaluated on the basis of a simple kinematic theory. The electronic structure was investigated by means of angle-resolved photoemission (ARPES), partially exploiting synchrotron radiation from BESSY. The studies concentrate mainly on the behavior of the valence bands as a function of structure and composition of the thin films, particularly under consideration of surface phenomena. Measured energy dispersions were compared with results of LDA-LCAO calculations performed in the framework of this thesis. Observed shifts of the energy bands by up to 1 eV are attributed in the light of a simple model to incomplete screening of the photoemission final states. (orig.)

  1. First-principles study on the structure, elastic properties, hardness and electronic structure of TMB{sub 4} (TM=Cr, Re, Ru and Os) compounds

    Energy Technology Data Exchange (ETDEWEB)

    Pan, Y. [Department of Materials Science, Key Laboratory of Automobile Materials of MOE and State Key Laboratory of Superhard Materials, Jilin University, Changchun 130012 (China); Zheng, W.T., E-mail: WTZheng@jlu.edu.cn [Department of Materials Science, Key Laboratory of Automobile Materials of MOE and State Key Laboratory of Superhard Materials, Jilin University, Changchun 130012 (China); Guan, W.M.; Zhang, K.H. [State Key Laboratory of Advanced Technologies for Comprehensive Utilization of Platinum Metals, Kunming 650106 (China); Fan, X.F. [Department of Materials Science, Key Laboratory of Automobile Materials of MOE and State Key Laboratory of Superhard Materials, Jilin University, Changchun 130012 (China)

    2013-11-15

    The structural formation, elastic properties, hardness and electronic structure of TMB{sub 4} (TM=Cr, Re, Ru and Os) compounds are investigated using first-principles approach. The value of C{sub 22} for these compounds is almost two times bigger than the C{sub 11} and C{sub 33}. The intrinsic hardness, shear modulus and Young's modulus are calculated to be in a sequence of CrB{sub 4}>ReB{sub 4}>RuB{sub 4}>OsB{sub 4}, and the Poisson's ratio and B/G ratio of TMB{sub 4} follow the order of CrB{sub 4}compounds is derived from the feature of B–B bonds cage and higher C{sub 22} value. The B–B covalent bonds as bonds cage enhances the resistance to shear deformation and improve the hardness. We predict that the TMB{sub 4} compounds with CrB{sub 4}-type are the potential superhard materials. - Graphical abstract: The first-principles calculations show that the intrinsic hardness of CrB{sub 4} and ReB{sub 4} are bigger than 40 GPa, which are the potential superhard materials due to the B–B bonds cage structure. Display Omitted - Highlights: • The intrinsic hardness of CrB{sub 4} and ReB{sub 4} is bigger than 40 GPa. • The hardness of TMB{sub 4} is calculated to be in a sequence of CrB{sub 4}>ReB{sub 4}>RuB{sub 4}>OsB{sub 4}. • The trend of hardness for TMB{sub 4} is consistent with the variation of elastic modulus. • The C{sub 22} value of TMB{sub 4} is bigger than that of C{sub 11} and C{sub 33}. • The high hardness of TMB{sub 4} is originated from the B–B bonds cage.

  2. Diverse Cd(II) compounds based on N-benzoyl-L-glutamic acid and N-donor ligands: Structures and photoluminescent properties

    International Nuclear Information System (INIS)

    Ma, Ning; Guo, Wei-Ying; Song, Hui-Hua; Yu, Hai-Tao

    2016-01-01

    Five new Cd(II) coordination polymers with N-benzoyl-L-glutamic acid (H_2bzgluO) and different N-donor ligands, [Cd(bzgluO)(2,2′-bipy)(H_2O)]_n (1), [Cd(bzgluO)(2,4′-bipy)_2(H_2O)·3H_2O]_n (2), [Cd(bzgluO)(phen)·H_2O]_n (3), [Cd(bzgluO)(4,4′-bipy)(H_2O)]_n (4), [Cd(bzgluO)(bpp)(H_2O)·2H_2O]_n (5) were synthesized (2,2′-bipy=2,2′-bipyridine, 2,4′-bipy=2,4′-bipyridine, phen=1,10-phenanthroline, 4,4′-bipy=4,4′-bipyridine, bpp=1,3-di(4-pyridyl)propane). Compounds 1–2 exhibit a 1D single-chain structure. Compound 1 generates a 2D supramolecular structure via π–π stacking and hydrogen bonding, 3D architecture of compound 2 is formed by hydrogen bonding. Compound 3 features a 1D double-chain structure, which are linked by π–π interactions into a 2D supramolecular layer. Compounds 4-5 display a 2D network structure. Neighboring layers of 4 are extended into a 3D supramolecular architecture through hydrogen bonding. The structural diversity of these compounds is attributed to the effect of ancillary N-donor ligands and coordination modes of H_2bzgluO. Luminescent properties of 1–5 were studied at room temperature. Circular dichroism of compounds 1, 2 and 5 were investigated. - Graphical abstract: Five new Cd(II) metal coordination compounds with H_2bzgluO and different N-donor ligands were synthesized and characterized. Compounds 1, 2 and 3 present 1D structures, compounds 4 and 5 display 2D networks. Results indicate that auxiliary ligands and coordination modes of H_2bzgluO play an important role in governing the formation of final frameworks, and the hydrogen-bonding and π–π stacking interactions contribute the formation of the diverse supramolecular architectures. Furthermore, the different crystal structures influence the emission spectra significantly. - Highlights: • It is rarely reported that complexes prepared with N-benzoyl-L-glutamic acid. • Each complex displays diverse structures and different supramolecular

  3. Synthesis, molecular structure and magnetic properties of a rhenium(IV) compound with catechol

    Science.gov (United States)

    Cuevas, A.; Geis, L.; Pintos, V.; Chiozzone, R.; Sanchíz, J.; Hummert, M.; Schumann, H.; Kremer, C.

    2009-03-01

    A novel Re(IV) complex containing catechol as ligand has been prepared and characterized. The crystal structure of (HNEt 3)(NBu 4)[ReCl 4(cat)]·H 2cat was determined. The rhenium ion presents a distorted octahedral geometry, being bonded to a bidentate catecholate group and four chloride anions. The magnetic properties of the complex were studied, a /2 D/ (the energy gap between ±3/2 and ±1/2 Kramers doublets) value of 190(10) cm -1. This is the largest /2 D/ value reported for Re(IV) up to now.

  4. Multiplet effects in the electronic structure of intermediate-valence compounds

    DEFF Research Database (Denmark)

    Thunström, P.; Di Marco, I.; Grechnev, A.

    2009-01-01

    We present an implementation of the Hubbard-I approximation based on the exact solution of the atomic many-body problem incorporated in a full-potential linear muffin-tin orbital method of density-functional theory. Comparison between calculated and measured x-ray photoemission spectra reveal a g...... a good agreement for intermediate valence systems in open crystal structures such as YbInCu4, SmB6, and YbB12. Spectral features of the unoccupied states of SmB6 are predicted....

  5. The effect of NaCl on room-temperature-processed indium oxide nanoparticle thin films for printed electronics

    Energy Technology Data Exchange (ETDEWEB)

    Häming, M., E-mail: Marc.Haeming@yahoo.de [Karlsruhe Institute of Technology (KIT), Institute for Photon Science and Synchrotron Radiation (IPS), D-76344 Eggenstein-Leopoldshafen (Germany); Baby, T.T. [Karlsruhe Institute of Technology (KIT), Institute of Nanotechnology, 76344 Eggenstein-Leopoldshafen (Germany); Garlapati, S.K. [Karlsruhe Institute of Technology (KIT), Institute of Nanotechnology, 76344 Eggenstein-Leopoldshafen (Germany); Technische Universität Darmstadt, KIT-TUD Joint Research Laboratory for Nanomaterials, Jovanka-Bontschits-Str. 2, 64287 Darmstadt (Germany); Krause, B. [Karlsruhe Institute of Technology (KIT), Institute for Photon Science and Synchrotron Radiation (IPS), D-76344 Eggenstein-Leopoldshafen (Germany); Hahn, H. [Karlsruhe Institute of Technology (KIT), Institute of Nanotechnology, 76344 Eggenstein-Leopoldshafen (Germany); Technische Universität Darmstadt, KIT-TUD Joint Research Laboratory for Nanomaterials, Jovanka-Bontschits-Str. 2, 64287 Darmstadt (Germany); Karlsruhe Institute of Technology (KIT), Helmholtz Institute Ulm, Albert-Einstein-Allee 11, 89081 Ulm (Germany); Dasgupta, S. [Karlsruhe Institute of Technology (KIT), Institute of Nanotechnology, 76344 Eggenstein-Leopoldshafen (Germany); Department of Materials Engineering, Indian Institute of Science, Bangalore 560012 (India); Weinhardt, L.; Heske, C. [Karlsruhe Institute of Technology (KIT), Institute for Photon Science and Synchrotron Radiation (IPS), D-76344 Eggenstein-Leopoldshafen (Germany); Karlsruhe Institute of Technology (KIT), Institute for Chemical Technology and Polymer Chemistry (ITCP), 76128 Karlsruhe (Germany); University of Nevada, Las Vegas (UNLV), Department of Chemistry and Biochemistry, Las Vegas, NV 89154-4003 (United States)

    2017-02-28

    Highlights: • The effect of NaCl ink additive on indium oxide nanoparticle thin films is analyzed. • NaCl changes the thin film morphology and its chemical structure. • NaCl decomposes the nanoparticle shell leading to lower charge transport barriers. • Explanation of the increase in field effect mobility from 1 to >12 cm{sup 2}/Vs. • Understanding of the ink drying process and the nanoparticle agglomeration behavior. - Abstract: One of the major challenges in flexible electronics industry is the fabrication of high-mobility field-effect transistors (FETs) at ambient conditions and on inexpensive polymer substrates compatible with roll-to-roll printing technology. In this context, a novel and general route towards room-temperature fabrication of printed FETs with remarkably high field-effect mobility (μ{sub FET}) above 12 cm{sup 2}/Vs has recently been developed. A detailed understanding of the chemical structure of the involved nanoparticle (NP) thin films, prepared by chemical flocculation, is essential for further optimization of the charge transport properties of such devices. In this study, we thus analyze indium oxide NP thin films with and without NaCl additive using x-ray photoelectron spectroscopy (XPS) and atomic force microscopy (AFM). It is demonstrated that the introduction of a sodium chloride additive to the ink leads to a strongly altered film morphology and a modification of the NP shell. The results suggest that, as a consequence of the additive, the charge-transport barriers between individual indium oxide NPs are lowered, facilitating long-range charge percolation paths despite the presence of a significant concentration of carbonaceous residues.

  6. 2-(Substituted phenyl-3,4-dihydroisoquinolin-2-iums as Novel Antifungal Lead Compounds: Biological Evaluation and Structure-Activity Relationships

    Directory of Open Access Journals (Sweden)

    Xin-Juan Yang

    2013-08-01

    Full Text Available The title compounds are a class of structurally simple analogues of quaternary benzo[c]phenanthridine alkaloids (QBAs. In order to develop novel QBA-like antifungal drugs, in this study, 24 of the title compounds with various substituents on the N-phenyl ring were evaluated for bioactivity against seven phytopathogenic fungi using the mycelial growth rate method and their SAR discussed. Almost all the compounds showed definite activities in vitro against each of the test fungi at 50 μg/mL and a broad antifungal spectrum. In most cases, the mono-halogenated compounds 2–12 exhibited excellent activities superior to the QBAs sanguinarine and chelerythrine. Compound 8 possessed the strongest activities on each of the fungi with EC50 values of 8.88–19.88 µg/mL and a significant concentration-dependent relationship. The SAR is as follows: the N-phenyl group is a high sensitive structural moiety for the activity and the characteristics and position of substituents intensively influence the activity. Generally, electron-withdrawing substituents remarkably enhance the activity while electron-donating substituents cause a decrease of the activity. In most cases, ortha- and para-halogenated isomers were more active than the corresponding m-halogenated isomers. Thus, the title compounds emerged as promising lead compounds for the development of novel biomimetic antifungal agrochemicals. Compounds 8 and 2 should have great potential as new broad spectrum antifungal agents for plant protection.

  7. Crystal structure, chemical bond and enhanced performance of β-Zn4Sb3 compounds with interstitial indium dopant

    International Nuclear Information System (INIS)

    Tang, Dingguo; Zhao, Wenyu; Yu, Jian; Wei, Ping; Zhou, Hongyu; Zhu, Wanting; Zhang, Qingjie

    2014-01-01

    Highlights: • The interstitial In dopant leads to the local structural perturbations in β-Zn 4 Sb 3 . • The simultaneous increases in α and σ are observed in the In-doped Zn 4 Sb 3 compounds. • The In dopant plays different doping behaviors by the dopant contents in the samples. • A maximum ZT of 1.41 at 700 K is achieved for the In-doped Zn 4 Sb 3 compounds. - Abstract: In-doped β-Zn 4 Sb 3 compounds (Zn 4−x In x Sb 3 , 0 ⩽ x ⩽ 0.24) were prepared by melt-quenching and spark plasma sintering technology in the work. The resultant samples were systematically investigated by X-ray diffraction, X-ray photoelectron spectroscopy, differential scanning calorimetry and thermoelectric property measurements. The In dopant was identified to preferentially occupy the interstitial site in β-Zn 4 Sb 3 and led to the local structural perturbations near the 12c Sb2 and 36f Zn1 sites. The Auger parameters of Zn and Sb indicated that the increase in the valence of Zn was attributed to the charge transfer from Zn to In atoms. The binding energies of In 3d 5/2 core level showed that the interstitial In dopant was n-type dopant (In 3+ ) in slightly In-doped Zn 4−x In x Sb 3 , but acted as acceptor and was p-type dopant (In + ) in heavily In-doped ones. The discovery provides a reasonable explanation for the puzzled relation between σ and x for Zn 4−x In x Sb 3 . Simultaneously increasing the electrical conductivity and Seebeck coefficient of Zn 4−x In x Sb 3 can be realized through the local structural perturbations. The significantly enhanced power factor and the intrinsic low thermal conductivity resulted in a remarkable increase in the dimensionless figure of merit (ZT). The highest ZT reached 1.41 at 700 K for Zn 3.82 In 0.18 Sb 3 and increased by 68% compared with that of the undoped β-Zn 4 Sb 3

  8. Structure and properties of alloys of A15 type compounds with carbon

    International Nuclear Information System (INIS)

    Savitskij, E.M.; Efimov, Yu.V.; Myasnikova, E.A.

    1983-01-01

    Microstructure and some properties of the alloys on the base of the phases of A15 type in the V-Si-C, Nb-Si-C, Nb-Sn-C, Nb-Al-C, Nb-Ga-C, V-Ga-C ternary systems are investigated. It is established that in the niobium-rich corners of the A-B-C ternary systems the new ternary conpounds do not form, as a rule, bUt the wide ranges of threephase equilibrium A-A 3 B-C exist. New ternary phases with A15 type structure stabilized with carbon are established only in the Nb-Si-C and V-Al-C systems. Alloying with carbon results in sharp refining of structural components of stable and metastable alloys, promotes transition of the alloys into amorphous state at super fast cooling of the melts as well as increases stability of metastable state of the alloys against tempering. After super fast quenching and tempering Tsub(c) of the ternary alloys close to the A15 phases exceed Tsub(c) of equilibrium samples

  9. Understanding the relationships between molecule structure and imprinting effect of two acetyl-nitrogen heterocyclic compounds.

    Science.gov (United States)

    Wang, Jian; Dong, Xiao; Xue, Min; Dong, Xuemin; Xu, Zhibin; Meng, Zihui; Luo, Jun

    2016-06-01

    The molecularly imprinted polymers (MIPs) for two structural analogs, 1,3,5-triacetyl-1,3,5-triazacyclohexane (TRAT) and 1,3,5,7-tetraacetyl-1,3,5,7-tetraazacyclooctane (TAT), have been synthesized respectively under the same conditions. The TAT-MIP showed excellent imprinting effect, whereas the TRAT-MIP did not. To understand the different imprinting effects of the MIPs prepared from these two templates, the geometric structures and energetic properties of complexes formed around TAT and TRAT were studied computationally. The results indicate that in liquid phase, for the complexes formed with TAT and its nearest neighbor molecules, the magnitude of the binding energy increases with the number of surrounding TAT, methacrylic acid, and acetonitrile (ACT), whereas for the cases of TRAT, the magnitude of the binding energy increases with the number of surrounding TRAT and trimethylolpropane trimethacrylate. The studied systems form stronger and thus more stable networks encapsulating TAT than with TRAT. ACT may also play an important role in the polymerization phase in stabilizing the shapes of the cavities that TATs reside in. We propose these as the major factors that affect the different imprinting effects of the two MIPs. Copyright © 2016 John Wiley & Sons, Ltd. Copyright © 2016 John Wiley & Sons, Ltd.

  10. Enhancing the imaging quality and fabrication efficiency of bionic compound eyes using a sandwich structure

    Science.gov (United States)

    Luo, Jiasai; Guo, Yongcai; Wang, Xin

    2018-06-01

    This paper puts forward a novel method for fabrication of sandwich-structured BCE using a detachable micro-hole array (MHA) prepared by 3D printing. Compared with most traditional methods, 3D printing enables effective implementation of direct micro-fabrication for curved BCE without the pattern transfer and substrate reshaping process. This 3D fabrication method allows rapid fabrication of the curved BCE and automatic assembly of the detachable MHA using a custom-built mold under negative pressure. The formation of a multi-focusing micro-lens array (MLA) was realized by adjusting the parameters of the curved detachable MHA. The imaging performance was effectively enhanced by the sandwich structure that consist of the multi-focusing MLA, the outer detachable MHA and the inner solidified MHA. This method is suitable for mass production due to its advantages as a time-saving, cost-effective and simple process. Optical design software was used to analyze the optical properties, and an imaging simulation was performed.

  11. Study on the applicability of structural and morphological parameters of selected uranium compounds for nuclear forensic purposes

    Energy Technology Data Exchange (ETDEWEB)

    Ho Mer Lin, Doris

    2015-03-13

    Nuclear forensic science or nuclear forensics, is a relatively young discipline which evolved due to the need of analysing interdicted nuclear or radioactive material, necessary for determining its origin. Fundamentally, nuclear forensic science makes use of measurable material properties, referred to as ''signatures'', which provide hints on the history of the material. As part of the advancement in this multi-faceted field, new signatures are constantly sought after and as well as analytical techniques to efficiently and accurately determine the signatures. The work carried out in this study is part of this fulfilment to investigate new structural and morphological parameters as possible new nuclear forensic signatures for selected uranium compounds. The scientific goals have been oriented into three parts for investigations in this study. Firstly, five different compositions of uranium ore concentrates (UOCs) were prepared in the laboratory under well-defined conditions. These materials were subsequently characterized by several techniques such as X-ray diffraction, thermogravimetry/differential thermal analysis, Infrared and Raman spectroscopy, mass spectrometry, scanning electron microscopy etc. Such materials were pivotal for comparison with the industrial samples. Secondly, several uranium compounds, mainly UOCs were measured using Raman spectroscopy. At least three different Raman spectrometers were used and a comparison made in their performance and suitability for nuclear forensics. Raman spectra of industrial uranium materials were interpreted with regard to compound identification and to determination of (anionic) impurities. Anionic impurities that were present were identified and they could provide clues to the processing history of the samples. Statistical techniques such as principal component analysis (PCA) and partial least square-discriminant analysis (PLS-DA) were applied to several Raman spectra. The analysis showed that

  12. Study on the applicability of structural and morphological parameters of selected uranium compounds for nuclear forensic purposes

    International Nuclear Information System (INIS)

    Ho Mer Lin, Doris

    2015-01-01

    Nuclear forensic science or nuclear forensics, is a relatively young discipline which evolved due to the need of analysing interdicted nuclear or radioactive material, necessary for determining its origin. Fundamentally, nuclear forensic science makes use of measurable material properties, referred to as ''signatures'', which provide hints on the history of the material. As part of the advancement in this multi-faceted field, new signatures are constantly sought after and as well as analytical techniques to efficiently and accurately determine the signatures. The work carried out in this study is part of this fulfilment to investigate new structural and morphological parameters as possible new nuclear forensic signatures for selected uranium compounds. The scientific goals have been oriented into three parts for investigations in this study. Firstly, five different compositions of uranium ore concentrates (UOCs) were prepared in the laboratory under well-defined conditions. These materials were subsequently characterized by several techniques such as X-ray diffraction, thermogravimetry/differential thermal analysis, Infrared and Raman spectroscopy, mass spectrometry, scanning electron microscopy etc. Such materials were pivotal for comparison with the industrial samples. Secondly, several uranium compounds, mainly UOCs were measured using Raman spectroscopy. At least three different Raman spectrometers were used and a comparison made in their performance and suitability for nuclear forensics. Raman spectra of industrial uranium materials were interpreted with regard to compound identification and to determination of (anionic) impurities. Anionic impurities that were present were identified and they could provide clues to the processing history of the samples. Statistical techniques such as principal component analysis (PCA) and partial least square-discriminant analysis (PLS-DA) were applied to several Raman spectra. The analysis showed that

  13. Hygroscopic properties of internally mixed particles composed of NaCl and water-soluble organic acids.

    Science.gov (United States)

    Ghorai, Suman; Wang, Bingbing; Tivanski, Alexei; Laskin, Alexander

    2014-02-18

    Atmospheric aging of naturally emitted marine aerosol often leads to formation of internally mixed particles composed of sea salts and water-soluble organic compounds of anthropogenic origin. Mixing of sea salt and organic components has profound effects on the evolving chemical composition and hygroscopic properties of the resulted particles, which are poorly understood. Here, we have studied chemical composition and hygroscopic properties of laboratory generated NaCl particles mixed with malonic acid (MA) and glutaric acid (GA) at different molar ratios using micro-FTIR spectroscopy, atomic force microscopy, and X-ray elemental microanalysis. Hygroscopic properties of internally mixed NaCl and organic acid particles were distinctly different from pure components and varied significantly with the type and amount of organic compound present. Experimental results were in a good agreement with the AIM modeling calculations of gas/liquid/solid partitioning in studied systems. X-ray elemental microanalysis of particles showed that Cl/Na ratio decreased with increasing organic acid component in the particles with MA yielding lower ratios relative to GA. We attribute the depletion of chloride to the formation of sodium malonate and sodium glutarate salts resulted by HCl evaporation from dehydrating particles.

  14. Structure characterization, photoluminescence and dielectric properties of a new hybrid compound containing chlorate anions of zincate (II)

    Science.gov (United States)

    Lassoued, Mohamed Saber; Abdelbaky, Mohammed S. M.; Ben Soltan, Wissem; Lassoued, Abdelmajid; Ammar, Salah; Gadri, Abdellatif; Ben Salah, Abdelhamid; García-Granda, Santiago

    2018-04-01

    A new hybrid compound, bis (2-aminophenylenamonium) tetrachlorozincate (II), was synthesized and formulated as (C6H9N2)2ZnCl4. Its crystal structure was solved by single crystal X-ray diffraction reveling that compound crystallizes in the monoclinic system, space group C2/c (N°: 15) with cell parameters a = 7.4957(4) Å, b = 25.6837(15) Å, c = 9.4041(5) Å, β = 94.35(0)°, V = 1805.23(45) Å3. Their atomic arrangement can be described as an alternation of inorganic and organic layers, [ZnCl4]2- tetrahedral anions and 2-aminophenylenamonium cations. The cohesion of the atomic arrangement is ensured by hydrogen bonds (strong Nsbnd H⋯N and weak Nsbnd H⋯Cl) and π-π stacking interactions between identical antiparallel organic moieties. In optical transmission and photoluminescence measurements, this material exhibit two absorption bands (253 and 316 nm) and a strong emission line (390 nm), while the thermal analysis disclosed a phase transition at 420-445 K previously to the sample decomposition at 476 K. Finally, electrical measurements were performed to discuss the phase-transition mechanism.

  15. Structural investigations of N,N'-substituted malonamide crystal compounds as a basis to support trivalent lanthanide extraction mechanisms

    International Nuclear Information System (INIS)

    Ionova, G.; Madic, C.; Ionov, S.; Hudson, M.J.

    1998-01-01

    The problem of bond energies in the nitrato compounds of trivalent lanthanides, Ln, with malonamides, L, of the type: Ln(NO 3 ) 3 (H 2 O) m L and Ln(NO 3 ) 3 L 2 , (L=CH 2 (OCNR 1 R 2 ) 2 ) is approached through a semi-empirical theory connecting thermodynamic with structural properties (STT). Emphasis is given on the relation between bond energies and solvent extraction of complexes of Ln with L from nitric aqueous solutions. STT is presented and applied to nitrato compounds with R 1 =ethyl, R 2 =ethyl, R 1 =methyl, R 2 =cyclohexyl and R 1 =methyl, R 2 =phenyl. For the first time, the effect of the regular decrease of the bond energies Ln-O(nitrato) and Ln-O(L) with the increase of the volume of L is evidenced. The enthalpies of extraction of Ln by L from low nitric acid concentration are calculated. Finally, rules connecting the distribution coefficients D(Ln) in liquid-liquid extraction of Ln (III) by diamides is formulated. These rules appear as a useful guide to predict D(Ln) variation along the series. (orig.)

  16. Gamma decay of the compound state and change of structure of the 124Te excited levels

    International Nuclear Information System (INIS)

    Sukhovoj, A.M.; Khitrov, V.A.

    2008-01-01

    Independent analysis of a large amount of data on the spectrum of gamma rays of the radiative capture of thermal neutrons in 123 Te (Σ(i γ E γ )/B n = 0.49) obtained in Rez made it possible to obtain new and reliable information on the dependence of sums of radiative strength functions of dipole gamma transitions on the energy of levels excited by them. These data, as does the level density in 124 Te, demonstrate a strong change of structure of the nucleus practically for the whole region of the levels excited by a captured neutron. As in the earlier studied nuclei (using data on the intensities of two-step cascades), it is possible to reproduce the stated parameters of the gamma-decay process to the accuracy of experiment only by the models directly taking into account the coexistence and interaction of the usual and superfluid component of the nuclear matter

  17. Structure of diphosphine complexes of Co(II) in solutions of organic compounds

    International Nuclear Information System (INIS)

    Saraev, V.V.; Mandyuk, I.M.; Ratovskii, G.V.; Dmitrieva, T.V.; Shmidt, F.K.

    1987-01-01

    The structure of the dichloride complexes of cobalt(II) with 1,2-bis(diphenylphosphino)ethane (DPPE) and 1,1-bis(diphenylphosphino)methane (DPPM) in organic solvents has been investigated by ESR and electronic spectroscopy. It has been shown that the low-spin complex Co(DPPE) 2 Cl 2 exists in dichloroethane and ethanol solutions in the form of a trigonal bipyramid. Cobalt dichloride reacts with DPPM to form 1:1 and 1:2 complexes, between which there is an equilibrium in a dichloroethane solution. The equilibrium is displaced under the action of the free diphosphine toward the formation of the 1:2 complex. Elimination of the diphosphine from the coordination sphere of cobalt occurs in an ethanol solution

  18. Structural characterization of half-metallic Heusler compound NiMnSb

    Energy Technology Data Exchange (ETDEWEB)

    Nowicki, L. E-mail: lech.nowicki@fuw.edu.pl; Abdul-Kader, A.M.; Bach, P.; Schmidt, G.; Molenkamp, L.W.; Turos, A.; Karczewski, G

    2004-06-01

    High resolution X-ray diffraction (HRXRD) and Rutherford backscattering/channeling (RBS/c) techniques were used to characterize layers of NiMnSb grown by molecular beam epitaxy (MBE) on InP with a In{sub x}Ga{sub 1-x}As buffer. Angular scans in the channeling mode reveal that the crystal structure of NiMnSb is tetragonally deformed with c/a=1.010{+-}0.002, in agreement with HRXRD data. Although HRXRD demonstrates the good quality of the pseudomorphic NiMnSb layers the channeling studies show that about 20% of atoms in the layers do not occupy lattice sites in the [0 0 1] rows of NiMnSb. The possible mechanisms responsible for the observed disorder are discussed.

  19. Manipulating Single Microdroplets of NaCl Solutions: Solvent Dissolution, Microcrystallization, and Crystal Morphology

    DEFF Research Database (Denmark)

    Utoft, Anders; Kinoshita, Koji; Bitterfield, Deborah

    2018-01-01

    that the same Epstein−Plesset (EP) model, which was originally developed for diffusion-controlled dissolution and uptake of gas, and successfully applied to liquid-in-liquid dissolution, can now also be applied to describe the diffusion-controlled uptake of water from a water-saturated environment using...... of nucleation in the decane system as compared to the octanol system. Thus, the crystal structure is reported to be dendritic for NaCl solution microdroplets dissolving rapidly and nucleating violently in octanol, while they are formed as single cubic crystals in a gentler way for solution-dissolution in decane....... These new techniques and analyses can now also be used for any other system where all relevant parameters are known. An example of this is control of drug/hydrogel/emulsion particle size change due to solvent uptake....

  20. IRSL characteristics of NaCl and KCl relative to dosimeter

    International Nuclear Information System (INIS)

    Tanir, Guenes; Hicabi Boeluekdemir, M.; Catli, Serap; Tel, Eyyuep

    2007-01-01

    The aim of this work is to determine and compare the dosimetric properties of NaCl and KCl samples using infrared-stimulated luminescence (IRSL) technique. For a material to be used as dosimeter, both the IRSL temperature dependence and the radiation dose response have critical importance. In this work the IRSL characteristics from NaCl and KCl samples were experimentally investigated as a function of temperature and laboratory radiation doses. Dosimetric properties of NaCl and KCl samples were found significantly different. The IRSL signals displayed by NaCl were found to be more stable, reliable and agreeable than those of KCl

  1. Prediction study of structural, elastic and electronic properties of FeMP (M = Ti, Zr, Hf) compounds

    Science.gov (United States)

    Tanto, A.; Chihi, T.; Ghebouli, M. A.; Reffas, M.; Fatmi, M.; Ghebouli, B.

    2018-06-01

    First principles calculations are applied in the study of FeMP (M = Ti, Zr, Hf) compounds. We investigate the structural, elastic, mechanical and electronic properties by combining first-principles calculations with the CASTEP approach. For ideal polycrystalline FeMP (M = Ti, Zr, Hf) the shear modulus, Young's modulus, Poisson's ratio, elastic anisotropy indexes, Pugh's criterion, elastic wave velocities and Debye temperature are also calculated from the single crystal elastic constants. The shear anisotropic factors and anisotropy are obtained from the single crystal elastic constants. The Debye temperature is calculated from the average elastic wave velocity obtained from shear and bulk modulus as well as the integration of elastic wave velocities in different directions of the single crystal.

  2. Structural and thermomechanical properties of the zinc-blende AlX (X = P, As, Sb) compounds

    Science.gov (United States)

    Ha, Vu Thi Thanh; Hung, Vu Van; Hanh, Pham Thi Minh; Nguyen, Viet Tuyen; Hieu, Ho Khac

    2017-08-01

    The structural and thermomechanical properties of zinc-blende aluminum class of III-V compounds have been studied based on the statistical moment method (SMM) in quantum statistical mechanics. Within the SMM scheme, we derived the analytical expressions of the nearest-neighbor distance, thermal expansion coefficient, atomic mean-square displacement and elastic moduli (Young’s modulus, bulk modulus and shear modulus). Numerical calculations have been performed for zinc-blende AlX (X = As, P, Sb) at ambient conditions up to the temperature of 1000 K. Our results are in good and reasonable agreements with earlier measurements and can provide useful references for future experimental and theoretical works. This research presents a systematic approach to investigate the thermodynamic and mechanical properties of materials.

  3. Structural properties of hypothetical CeBa2Cu3O7 compound from LSDA+DMFT calculations

    Directory of Open Access Journals (Sweden)

    Łuszczek Maciej

    2016-09-01

    Full Text Available The hypothetical stoichiometric CeBa2Cu3O7 (Ce123 compound, which has not been synthesized as a single phase yet, was studied by the density functional theory (DFT. We utilized a method which merges the local spin density approximation (LSDA with the dynamical mean-field theory (DMFT to account for the electronic correlations. The LSDA+DMFT calculations were performed in the high-temperature range. The particular emphasis was put on the pressure-induced changes in the electronic band structure related to strongly correlated 4f states. The computational results indicate the occurrence of a large negative volumetric thermal expansion coefficient near T = 500 K and a trace of a low-volume isostructural metastable state at high temperatures.

  4. Magnetic structure of the quasi-two-dimensional compound CoTa{sub 2}O{sub 6}

    Energy Technology Data Exchange (ETDEWEB)

    Kinast, E.J. [Universidade Estadual do Rio Grande do Sul, Rua 7 de Setembro, 1156, 90010-191 Porto Alegre (Brazil); Santos, C.A. dos [Instituto de Fisica, Universidade Federal do Rio Grande do Sul, C.P. 15051, 91501-970 Porto Alegre (Brazil); Schmitt, D. [Laboratoire de Geophysique Interne et Tectonophysique, Universite Joseph Fourier, B. P. 53, 38041 Grenoble Cedex 9 (France); Isnard, O., E-mail: olivier.isnard@grenoble.cnrs.f [Institut Neel, CNRS/Universite Jospeh Fourier, avenue des martyrs B. P. 166, 38042 Grenoble Cedex 9 (France); Gusmao, M.A.; Cunha, J.B.M. da [Instituto de Fisica, Universidade Federal do Rio Grande do Sul, C.P. 15051, 91501-970 Porto Alegre (Brazil)

    2010-02-18

    We report on a detailed investigation of magnetic properties of CoTa{sub 2}O{sub 6} using several techniques: neutron and X-ray diffraction, specific-heat, magnetic susceptibility, and magnetization measurements. The compound shows quasi-two-dimensional behavior due to its layered structure of alternating Co-O and Ta-O planes. We find that all magnetic moments lie entirely in the Co-O planes, along easy axes determined by the orientations of oxygen octahedra that surround the Co ions. The easy axes in successive magnetic planes have relative orientations that differ by 90{sup o}. Antiferromagnetic ordering is observed below 6.6 K, with propagation vectors ({+-}1/4,1/4,1/4) associated to the two non-equivalent sets of Co{sup 2+} ions, whose magnetic moments are perpendicularly oriented.

  5. Synthesis, biological evaluation, and structure-activity relationship of clonazepam, meclonazepam, and 1,4-benzodiazepine compounds with schistosomicidal activity.

    Science.gov (United States)

    Menezes, Carla M S; Rivera, Gildardo; Alves, Marina A; do Amaral, Daniel N; Thibaut, Jean Pierre B; Noël, François; Barreiro, Eliezer J; Lima, Lídia M

    2012-06-01

    The inherent morbidity and mortality caused by schistosomiasis is a serious public health problem in developing countries. Praziquantel is the only drug in therapeutic use, leading to a permanent risk of parasite resistance. In search for new schistosomicidal drugs, meclonazepam, the 3-methyl-derivative of clonazepam, is still considered an interesting lead-candidate because it has a proven schistosomicidal effect in humans but adverse effects on the central nervous system did not allow its clinical use. Herein, the synthesis, in vitro biological evaluation, and molecular modeling of clonazepam, meclonazepam, and analogues are reported to establish the first structure-activity relationship for schistosomicidal benzodiazepines. Our findings indicate that the amide moiety [N(1) H-C(2) (=O)] is the principal pharmacophoric unit of 1,4-benzodiazepine schistosomicidal compounds and that substitution on the amide nitrogen atom (N(1) position) is not tolerated. © 2012 John Wiley & Sons A/S.

  6. Satelite structure in 59Co NMR spectrum of magnetically ordered Dysub(1-x)Ysub(x)Co2 intermetallic compound

    International Nuclear Information System (INIS)

    Yoshimura, Kazuyoshi; Hirosawa, Satoshi; Nakamura, Yoji

    1984-01-01

    The magnetic environment effect of cobalt in Dysub(1-x)Ysub(x)Co 2 has been studied by means of bulk magnetization and 59 Co spin-echo NMR measurements at 4.2K. Clearly resolved satellite structures of the NMR spectra have been observed. The hyperfine field distributions of 59 Co are decomposed into contributions of Co atoms in various nearest neighbor configurations of rare earth atoms. In this analysis the dipole field due to nearest neighbor rare earth moments plays an important role. The result indicates that the magnetic moment of Co in the RCo 2 cubic Laves phase pseudobinary compounds is quite sensitive to the nearest neighbor rare earth environment. (author)

  7. Elaboration, structural, vibrational and optical investigation of a two-dimensional self-assembled organic–inorganic hybrid compound

    International Nuclear Information System (INIS)

    Dammak, T.; Boughzala, H.; Mlayah, A.; Abid, Y.

    2016-01-01

    Single crystals of a hybrid organic/inorganic material with the formula (C 4 N 3 H 16 )Cl[CuCl 4 ] were elaborated and studied by X-ray diffraction, and photoluminescence. The crystals consist of a self-assembled multilayer structure with a Pnam space group. The structure is built up from the staking of infinite two-dimensional layers of CuCl 6 corner-sharing octahedra, separated by organic (C 4 N 3 H 16 ) 3+ chains. Such a structure may be regarded as a multi quantum well system, in which CuCl 6 layers act as semiconductor wells and the organic molecules act as insulator barriers Furthermore, the room temperature IR and Raman spectra of the title compound were recorded and analyzed. For optical investigations, thin films have been prepared by spin-coating method from the ethanol solution of the material. Optical absorption spectra shows characteristic absorptions of CuCl-based layered perovskite centered at 300 and 380 nm, whereas the photoluminescence spectra shows a bleu intense emission around 420 nm, associated to radiative recombination of confined excitons in the CuCl 6 Quantum wells.

  8. Ab-initio investigation of structural, electronic and optical properties BSb compound in bulk and surface (110 states

    Directory of Open Access Journals (Sweden)

    H A Badehian

    2015-07-01

    Full Text Available In recent work the structural, electronic and optical properties of BSb compound in bulk and surface (110 states have been studied. Calculations have been performed using Full-Potential Augmented Plane Wave (FP-LAPW method by WIEN2k code in Density Functional Theory (DFT framework. The structural properties of the bulk such as lattice constant, bulk module and elastic constants have been investigated using four different approximations. The band gap energy of the bulk and the (110 surface of BSb were obtained about 1.082 and 0.38 eV respectively. Moreover the surface energy, the work function, the surface relaxation, surface state and the band structure of BSb (110 were investigated using symmetric and stoichiometric 15 layers slabs with the vacuum of 20 Bohr. In addition, the real and imaginary parts of the dielectric function of the bulk and the BSb (110 slab were calculated and compared to each other. Our obtained results have a good agreement with the available results.

  9. Fe based amorphous and compounds metallic alloys for magnetic and structural use

    International Nuclear Information System (INIS)

    Lavorato, G; Bassi, F; De Rosa, H; Moya, J

    2008-01-01

    Massive amorphous metals (thicker than 1mm) are new types of material that could have a wide range of future applications due to a unique combination of their physical properties, mechanics and magnetics. Among these are the elevated tension of fracture and hardness, and excellent soft magnetic properties. Since 1960, when an amorphous metallic alloy was first discovered, progress has continued on the application possibilities for these materials. One of their main limitations, maximum obtainable thickness, has continued to increase, since at first thicknesses of a few microns were obtained. Now amorphous alloys more than 70 mm thick are obtained using different metallic elements. Since 1995 massive amorphous metals can be produced using Fe as the base element. At first they were made in order to achieve good soft magnetic properties (thicknesses of ∼5 mm) and later a renewed interest in their use as structural material led to the development of materials with thicknesses of 16 mm and paramagnetics at room temperature. Increasing the toughness of these materials is also a challenge and investigators have proposed several solutions, among them is the development of composite materials where dendrites from a solid solution act as crack stoppers of fissures that are spread by an amorphous matrix. This work presents the results of studies with two types of synthesized materials using the rapid cooling technique from injection copper mold casting at air temperature: 1) a massive amorphous metallic alloy with composition (Fe 0.375 Co 0 .375 B 0.2 Si 0.05 )96Nb 4 (at.%) and 2) a composite of solid solution dendrites α-(FeCo) scattered in an amorphous matrix with a composition similar to alloy 1. Using the samples obtained structural studies were made (optic and electronic microscopy SEM, XRD, EDAX, DTA), magnetic studies (coercive field and saturation magnetization) and mechanical studies (Vickers microhardness). The fully amorphous alloy could be obtained with a

  10. The RMgSn{sub 2} series of compounds (R = rare earth metal). Synthesis, crystal structure, and magnetic measurements

    Energy Technology Data Exchange (ETDEWEB)

    Solokha, Pavlo; Minetti, Riccardo; De Negri, Serena; Saccone, Adriana [Dipartimento di Chimica e Chimica Industriale, Universita di Genova (Italy); Pereira, Laura Cristina J.; Goncalves, Antonio P. [Centro de Ciencias e Tecnologias Nucleares, Instituto Superior Tecnico, EN 10, Universidade de Lisboa, Bobadela (Portugal)

    2017-06-30

    The novel isostructural series of phases RMgSn{sub 2} (R = Y, La-Nd, Sm, Gd-Tm, Lu) is presented. They were prepared by direct synthesis in an induction furnace and subsequently annealed at 500 C. Their crystal structures were determined through single-crystal X-ray diffraction analysis of the Ce representative [I anti 42m, tI32-LaMgSn{sub 2}, Z = 8, a = 0.82863(3) nm, c = 1.23129(5) nm] and confirmed by powder X-ray diffraction analysis of the other members of the series. Rietveld refinements were also performed on the homologues with R = Pr, Tm, and Y. The title phases show a unique space distribution of atoms, characterized by the presence of a Sn-Sn dumbbell distanced at around 0.29 nm. Their structures are related to those of a few binary AeTt{sub 3} (Ae = alkaline earth; Tt = Si, Ge; I4/mmm, tI32-YbSi{sub 3}) compounds that are stable at high pressure, characterized by a more complex 3D covalently bonded Tt network. Compounds CeMgSn{sub 2} and TbMgSn{sub 2} were magnetically characterized; they show paramagnetic behavior with the presence of ferromagnetic interactions, more pronounced in the case of TbMgSn{sub 2}, as suggested by the Curie-Weiss temperatures, determined in the high-temperature range, of 0.96 and 27.6 K for CeMgSn{sub 2} and TbMgSn{sub 2}, respectively. (copyright 2017 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  11. The Ag2Se-HgSe-GeSe2 system and crystal structures of the compounds

    International Nuclear Information System (INIS)

    Parasyuk, O.V.; Gulay, L.D.; Romanyuk, Ya.E.; Olekseyuk, I.D.; Piskach, L.V.

    2003-01-01

    The phase diagram of the quasi-ternary Ag 2 Se-HgSe-GeSe 2 system at 298 K was investigated using X-ray phase analysis and metallography. The formation of five intermediate quaternary phases β (Ag ∼7.12-∼6.32 Hg ∼0.44-∼0.82 GeSe 6 ), γ (Ag ∼6.08-∼4.00 Hg ∼0.96-∼2.00 GeSe 6 ), δ (Ag 3.4 Hg 2.3 GeSe 6 ), ε (Ag ∼2.24-∼2.00 Hg ∼2.88-∼3.00 GeSe 6 ) and ∼Ag 1.4 Hg 1.3 GeSe 6 was established. The crystal structure of the β-phase (for the Ag 6.504 Hg 0.912 GeSe 6 composition) was determined using X-ray single crystal diffraction. It crystallizes in a cubic structure (space group F4-bar 3m) with the lattice parameter a=1.09026(4) nm. The crystal structure of the δ-phase (Ag 3.4 Hg 2.3 GeSe 6 ) was determined using X-ray powder diffraction (space group F4-bar 3m, a=1.07767(8) nm). The crystal structure determination of the γ-phase (space group Pmn2 1 ) was performed for the compositions Ag 5.6 Hg 1.2 GeSe 6 , Ag 4.8 Hg 1.6 GeSe 6 and Ag 4 Hg 2 GeSe 6 using X-ray powder diffraction. The crystal structure of the LT-Hg 2 GeSe 4 compound (space group I4-bar , a=0.56786(2), c=1.12579(5) nm) was confirmed by powder diffraction also.

  12. Effect of the partial NaCl substitution by other chloride salts on the volatile profile during the ripening of dry-cured lacón

    Directory of Open Access Journals (Sweden)

    Domínguez, R.

    2016-06-01

    Full Text Available The influence of three salting treatments (treatment II: 50% NaCl-50% KCl; III: 45% NaCl-25% KCl-20% CaCl2-10% MgCl2; IV: 30% NaCl-50% KCl-15% CaCl2-5% MgCl2 on the formation of volatile compounds throughout the process was studied and compared to those of a control “lacón” (treatment I: 100% NaCl. There was an intense formation of volatile compounds throughout the processing, particularly during the dry-ripening stage. The most abundant chemical family in all the formulations, in the final product was hydrocarbons followed by aldehydes. The total volatile compound release was more intense in the control “lacóns” (1164 AU_106·g-1dry matter than in “lacóns” from formulations II, III and IV (817-891 AUx106·g-1dry matter. The “lacóns” from formulation I showed the highest amounts of aldehydes. The “lacóns” from formulations I and II presented the highest amounts of hydrocarbons. The main conclusion is that the replacement of NaCl produces changes in the volatile profile and could be affect the aroma of “lacón”.Se estudió la influencia de tres tratamientos de salado (tratamiento II: 50 % NaCl-50 % KCl; III: 45 % NaCl-25 % KCl-20 % CaCl2-10 % MgCl2; IV: 30 % NaCl-50 % KCl-15 % CaCl2-5 % MgCl2 en la formación de compuestos volátiles durante la elaboración de lacón, en comparación con un control (tratamiento I: 100 % NaCl. Hubo una intensa formación de compuestos volátiles durante el procesado, principalmente durante la fase de secado-maduración. La familia química más abundante en el producto final fueron los hidrocarbonos, seguidos por los aldehídos. La liberación de volátiles fue más intensa en los lacones control (1164 AU_106·g-1 materia seca que en los otros lacones (817-891 AUx106· g-1 materia seca. Los lacones de la formulación I mostraron las mayores cantidades de aldehídos, y los lacones de las formulaciones I y II presentaron los mayores contenidos de hidrocarburos. La principal conclusi

  13. Composite coatings of titanium-aluminum nitride for steel against corrosion induced by solid NaCl deposit and water vapor at 600 °C

    Directory of Open Access Journals (Sweden)

    M.S. Li

    2004-03-01

    Full Text Available Composite coatings (Ti,AlN with different Al content were deposited on a wrought martensite steel 1Cr11Ni2W2MoV by reactive multi-arc ion plating. With the addition of Al to the coatings, the crystallographic structure of them changed from B1 NaCl to B4 ZnS, the relevant hardness and adhesive strength firstly increased then decreased and their oxidation-resistance was also dramatically improved. It was indicated that the introduction of Al was beneficial to (Ti,AlN coatings against corrosion induced by NaCl(s in wet oxygen at 600 °C as well as wet corrosion in NaCl solution at ambient temperature.

  14. The Effects of Kinetic Structure on Knowledge About and Performance of a Psychomotor Skill: Teaching Students to Use the Compound Microscope

    Science.gov (United States)

    Simmons, Ellen Stephanie

    1977-01-01

    Investigates effects of method of presentation and structure on secondary student's acquisition of knowledge and psychomotor skills in teaching use of the compound microscope. Psychomotor skills and knowledge acquisitions were both found to be directly related to high structure and separated presentations. (SL)

  15. Secondary electronic processes and the structure of X-ray photoelectron spectra of lanthanides in oxygen-containing compounds

    International Nuclear Information System (INIS)

    Teterin, Yu.A.; Teterin, A.Yu.; Lebedev, A.M.; Ivanov, K.E.

    2004-01-01

    X-ray photoelectron spectra of lanthanide compounds in the binding energy range 0-1250 eV beside the spin-orbitally split doublets exhibit fine structure. In particular, in the low-energy spectral range 0-50 eV such structure appears most likely due to the formation of the inner (IVMO) and outer (OVMO) valence molecular orbitals. The many-body perturbation shows up in the spectra of all the studied electronic shells but with different probabilities, while the multiplet splitting and dynamic effect in the spectra of just some inner shells. The present work studies the X-ray photoelectron spectral structure of lanthanide (La-Lu except for Pm) oxides and orthoniobates due to the secondary electronic processes accompanying the photoemission from the inner shells: many-body perturbation and dynamic effect. As a result, for example, the relative intensity of the line due to the many-body perturbation (shake-up process) with ΔE sat ∼4 eV for LaNbO 4 was found to decrease with decreasing of the binding energy of the inner electrons from 0.72 (E b for La 3d 5/2 =834.8 eV) to 0.28 (E b for La 4d 5/2 =102.9 eV). The full-width at half-maximum of the Ln 3d 5/2 line of lanthanide oxides and orthoniobates decreases as the atomic number Z of lanthanide grows in the range 58≤Z≤67 to the middle of the lanthanide row, and then increases. This agrees with the fact that for the beginning of the lanthanide row the Ln 3d 5/2 photoemission is accompanied by the shake-up process, while for the second half of the row--by the shake-down. It is important to note that it is connected with the Ln 4f binding energy change relative to the OVMO in compounds. The present work also confirms experimentally that the dynamic effect due to the gigantic Coster-Kronig transitions observed in the Ln 4p spectra takes place within the inner Ln 4p, 4d and outer Ln 4f shells with formation of the additional two-hole final state Ln 4p 6 4d 8 4f n+1 . The influence of the chemical environment on the Ln 4

  16. Selectivity in ligand binding to uranyl compounds: A synthetic, structural, thermodynamic and computational study

    Energy Technology Data Exchange (ETDEWEB)

    Arnold, John [Univ. of California, Berkeley, CA (United States)

    2015-01-21

    The uranyl cation (UO₂²⁺) is the most abundant form of uranium on the planet. It is estimated that 4.5 billion tons of uranium in this form exist in sea water. The ability to bind and extract the uranyl cation from aqueous solution while separating it from other elements would provide a limitless source of nuclear fuel. A large body of research concerns the selective recognition and extraction of uranyl. A stable molecule, the cation has a linear O=U=O geometry. The short U-O bonds (1.78 Å) arise from the combination of uranium 5f/6d and oxygen 2p orbitals. Due to the oxygen moieties being multiply bonded, these sites were not thought to be basic enough for Lewis acidic coordination to be a viable approach to sequestration. The goal of this research is thus to broaden the coordination chemistry of the uranyl ion by studying new ligand systems via synthetic, structural, thermodynamic and computational methods. It is anticipated that this fundamental science will find use beyond actinide separation technologies in areas such as nuclear waste remediation and nuclear materials. The focus of this study is to synthesize uranyl complexes incorporating amidinate and guanidinate ligands. Both synthetic and computational methods are used to investigate novel equatorial ligand coordination and how this affects the basicity of the oxo ligands. Such an understanding will later apply to designing ligands incorporating functionalities that can bind uranyl both equatorially and axially for highly selective sequestration. Efficient and durable chromatography supports for lanthanide separation will be generated by (1) identifying robust peptoid-based ligands capable of binding different lanthanides with variable affinities, and (2) developing practical synthetic methods for the attachment of these ligands to Dowex ion exchange resins.

  17. Selectivity in Ligand Binding to Uranyl Compounds: A Synthetic, Structural, Thermodynamic and Computational Study

    Energy Technology Data Exchange (ETDEWEB)

    Arnold, John [Univ. of California, Berkeley, CA (United States)

    2017-12-06

    The uranyl cation (UO22+) is the most abundant form of uranium on the planet. It is estimated that 4.5 billion tons of uranium in this form exist in sea water. The ability to bind and extract the uranyl cation from aqueous solution while separating it from other elements would provide a limitless source of nuclear fuel. A large body of research concerns the selective recognition and extraction of uranyl. A stable molecule, the cation has a linear O=U=O geometry. The short U-O bonds (1.78 Å) arise from the combination of uranium 5f/6d and oxygen 2p orbitals. Due to the oxygen moieties being multiply bonded, these sites were not thought to be basic enough for Lewis acidic coordination to be a viable approach to sequestration. We believe that the goal of developing a practical system for uranium separation from seawater will not be attained without new insights into our existing fundamental knowledge of actinide chemistry. We posit that detailed studies of the kinetic and thermodynamic factors that influence interactions between f-elements and ligands with a range of donor atoms is essential to any major advance in this important area. The goal of this research is thus to broaden the coordination chemistry of the uranyl ion by studying new ligand systems via synthetic, structural, thermodynamic and computational methods. We anticipate that this fundamental science will find use beyond actinide separation technologies in areas such as nuclear waste remediation and nuclear materials.

  18. Selectivity in ligand binding to uranyl compounds: A synthetic, structural, thermodynamic and computational study

    International Nuclear Information System (INIS)

    Arnold, John

    2015-01-01

    The uranyl cation (UO 2 2+ ) is the most abundant form of uranium on the planet. It is estimated that 4.5 billion tons of uranium in this form exist in sea water. The ability to bind and extract the uranyl cation from aqueous solution while separating it from other elements would provide a limitless source of nuclear fuel. A large body of research concerns the selective recognition and extraction of uranyl. A stable molecule, the cation has a linear O=U=O geometry. The short U-O bonds (1.78 Å) arise from the combination of uranium 5f/6d and oxygen 2p orbitals. Due to the oxygen moieties being multiply bonded, these sites were not thought to be basic enough for Lewis acidic coordination to be a viable approach to sequestration. The goal of this research is thus to broaden the coordination chemistry of the uranyl ion by studying new ligand systems via synthetic, structural, thermodynamic and computational methods. It is anticipated that this fundamental science will find use beyond actinide separation technologies in areas such as nuclear waste remediation and nuclear materials. The focus of this study is to synthesize uranyl complexes incorporating amidinate and guanidinate ligands. Both synthetic and computational methods are used to investigate novel equatorial ligand coordination and how this affects the basicity of the oxo ligands. Such an understanding will later apply to designing ligands incorporating functionalities that can bind uranyl both equatorially and axially for highly selective sequestration. Efficient and durable chromatography supports for lanthanide separation will be generated by (1) identifying robust peptoid-based ligands capable of binding different lanthanides with variable affinities, and (2) developing practical synthetic methods for the attachment of these ligands to Dowex ion exchange resins.

  19. A quantitative structure- property relationship of gas chromatographic/mass spectrometric retention data of 85 volatile organic compounds as air pollutant materials by multivariate methods

    Directory of Open Access Journals (Sweden)

    Sarkhosh Maryam

    2012-05-01

    Full Text Available Abstract A quantitative structure-property relationship (QSPR study is suggested for the prediction of retention times of volatile organic compounds. Various kinds of molecular descriptors were calculated to represent the molecular structure of compounds. Modeling of retention times of these compounds as a function of the theoretically derived descriptors was established by multiple linear regression (MLR and artificial neural network (ANN. The stepwise regression was used for the selection of the variables which gives the best-fitted models. After variable selection ANN, MLR methods were used with leave-one-out cross validation for building the regression models. The prediction results are in very good agreement with the experimental values. MLR as the linear regression method shows good ability in the prediction of the retention times of the prediction set. This provided a new and effective method for predicting the chromatography retention index for the volatile organic compounds.

  20. Direct synthesis of solid and hollow carbon nanospheres over NaCl crystals using acetylene by chemical vapour deposition

    Energy Technology Data Exchange (ETDEWEB)

    Chandra Kishore, S.; Anandhakumar, S.; Sasidharan, M., E-mail: sasidharan.m@res.srmuniv.ac.in

    2017-04-01

    Highlights: • Hollow and solid carbon nanospheres were synthesized by CVD method. • NaCl was used as template for direct growth of carbon nanospheres. • Separation of NaCl from the mixture is made easy by dissolving in water. • The hollow carbon nanospheres exhibit high specific capacity in Li-ion batteries than the graphite anodes. - Abstract: Carbon nanospheres (CNS) with hollow and solid morphologies have been synthesised by a simple chemical vapour deposition method using acetylene as a carbon precursor. Sodium chloride (NaCl) powder as a template was used for the direct growth of CNS via facile and low-cost approach. The effect of various temperatures (500 °C, 600 °C and 700 °C) and acetylene flow rates were investigated to study the structural evolution on the carbon products. The purified CNS thus obtained was characterized by various physicochemical techniques such as X-ray diffraction (XRD), scanning electron microscopy (SEM), high resolution transmission electron microscopy (HRTEM), Raman spectroscopy, and cyclicvoltametry. The synthesised hollow nanospheres were investigated as anode materials for Li-ion batteries. After 25 cycles of repeated charge/discharge cycles, the discharge and charge capacities were found to be 574 mAh/g and 570 mAh/g, respectively which are significantly higher than the commercial graphite samples.

  1. Post processing of protein-compound docking for fragment-based drug discovery (FBDD): in-silico structure-based drug screening and ligand-binding pose prediction.

    Science.gov (United States)

    Fukunishi, Yoshifumi

    2010-01-01

    For fragment-based drug development, both hit (active) compound prediction and docking-pose (protein-ligand complex structure) prediction of the hit compound are important, since chemical modification (fragment linking, fragment evolution) subsequent to the hit discovery must be performed based on the protein-ligand complex structure. However, the naïve protein-compound docking calculation shows poor accuracy in terms of docking-pose prediction. Thus, post-processing of the protein-compound docking is necessary. Recently, several methods for the post-processing of protein-compound docking have been proposed. In FBDD, the compounds are smaller than those for conventional drug screening. This makes it difficult to perform the protein-compound docking calculation. A method to avoid this problem has been reported. Protein-ligand binding free energy estimation is useful to reduce the procedures involved in the chemical modification of the hit fragment. Several prediction methods have been proposed for high-accuracy estimation of protein-ligand binding free energy. This paper summarizes the various computational methods proposed for docking-pose prediction and their usefulness in FBDD.

  2. Magnetic properties of the filled skutterudite-type structure compounds GdRu4P12 and TbRu4P12 synthesized under high pressure

    OpenAIRE

    Sekine, C; Uchiumi, T; Shirotani, I; Matsuhira, kazuyuki; Sakakibara, T; Goto, T; Yagi, T

    2000-01-01

    We have succeeded in synthesizing filled skutterudite-type structure compounds GdRu4P12 and TbRu4P12 under high pressure. The magnetic properties of GdRu4P12 and TbRu4P12 have been studied by means of electrical resistivity, magnetic susceptibility, and magnetization measurements. Magnetic experiments suggest that the Gd and Tb ions in the compounds have trivalent state. The compound GdRu4P12 displays features that suggest the occurrence of antiferromagnetic ordering below TN=22 K. In TbRu4P1...

  3. Structural and vibrational study of 8-hydroxyquinoline-2-carboxaldehyde isonicotinoyl hydrazone - A potential metal-protein attenuating compound (MPAC) for the treatment of Alzheimer's disease

    Science.gov (United States)

    de Freitas, Leonardo Viana; da Silva, Cecilia C. P.; Ellena, Javier; Costa, Luiz Antônio Sodré; Rey, Nicolás A.

    2013-12-01

    A comprehensive structural and vibrational study of the potential metal-protein attenuating compound 8-hydroxyquinoline-2-carboxaldehyde isonicotinoyl hydrazone is reported. X-ray diffraction data, as well as FT-IR and Raman frequencies, were compared with the respective theoretical values obtained from DFT calculations. Theory agrees well with experiment. In this context, an attempt of total assignment concerning the FT-IR and Raman spectra of the title compound was performed, shedding new light on previous partial assignments published elsewhere.

  4. Applicability of generic assays based on liquid chromatography–electrospray mass spectrometry to study in vitro metabolism of 55 structurally diverse compounds

    Directory of Open Access Journals (Sweden)

    Timo Rousu

    2010-08-01

    Full Text Available Liquid chromatography-mass spectrometry (LC/MS with generic gradient elution for a large number of chemically different compounds is a common approach in drug development, used to acquire a large amount of data in a short time frame for drug candidates. The analysis with non-optimised parameters however may lead to a poor method performance for many compounds, and contains a risk of losing important information. Here, generic electrospray-time-of-flight (ESI-TOF MS methods in various pH conditions were tested for 55 chemically diverse compounds (10 acids, 25 bases, 17 neutrals and 3 amphoterics, aiming to find best analytical conditions for each compound, for studies of in vitro metabolic properties in liver preparations. The effect of eluent pH and elution gradient strength on chromatographic performance and electrospray MS ionisation efficiency were examined for each compound. The data are evaluated how well the best generic approach could cover the analysis of test compounds and how many compounds would still need completely different analytical conditions after that. Aqueous mobile phase consisting of 0.05% acetic acid and 5 mM ammonium acetate (pH 4.4 showed the best general suitability for the analyses, showing adequate performance for metabolite profiling for 41 out of 55 compounds either in positive or negative ion mode. In positive ion mode, the main limitation of performance in various pH conditions was generally not the lack of ionisation, but rather the poor chromatographic performance (inadequate retention or poor peak shape, suggesting that more emphasis should be put in finding conditions providing best chromatographic performance, rather than highest ionisation properties. However, a single generic approach for a large number of different compounds is not likely to produce good results for all compounds. Preferably, at least two or three different conditions are needed for the coverage of a larger number of structurally diverse

  5. Heats of Formation of Medium-Size Organic Compounds from Contemporary Electronic Structure Methods

    KAUST Repository

    Minenkov, Yury; Wang, Heng; Wang, Zhandong; Sarathy, Mani; Cavallo, Luigi

    2017-01-01

    Computational electronic structure calculations are routinely undertaken to predict thermodynamic properties of the various species. However, the application of highly accurate wave function theory methods, such as the “gold standard” coupled cluster approach including single, double and partly triple excitations in perturbative fashion, CCSD(T), to large molecules is limited due to high computational cost. In this work, the promising domain based local pair natural orbital coupled cluster approach, DLPNO-CCSD(T), has been tested to reproduce 113 accurate formation enthalpies of medium-size molecules (few dozens heavy atoms) important for bio- and combustion chemistry via the reaction based Feller-Peterson-Dixon approach. As for comparison, 8 density functional theory (B3LYP, B3LYP-D3, PBE0, PBE0-D3, M06, M06-2X, ωB97X-D3, and ωB97M-V) and MP2-based (B2PLYP-D3, PWPB95-D3, B2T-PLYP, B2T-PLYP-D, B2GP-PLYP, DSD-PBEP86-D3, SCS-MP2, and OO-SCS-MP2) methods have been tested. The worst performance has been obtained for the standard hybrid DFT functionals, PBE0 (Mean unsigned error (MUE)/ Mean Signed Error (MSE)=9.1/6.0 kcal/mol) and B3LYP (MUE/MSE=13.5/-13.3 kcal/mol). An influence of an empirical dispersion correction term on these functionals performance is not homogenous: B3LYP performance is improved (B3LYP-D3 (MUE/MSE=6.0/0.8 kcal/mol)) meanwhile PBE0 performance is worse (PBE0-D3 (MUE/MSE=14.1/13.6 kcal/mol)). The Minnesota functionals, M06 (MUE/MSE=3.8/-2.0 kcal/mol) and M06-2X (MUE/MSE=3.5/3.0 kcal/mol), and recently developed ωB97X-D3 (MUE/MSE=3.2/0.2 kcal/mol) and ωB97M-V (MUE/MSE=2.2/1.3 kcal/mol) methods provided significantly better formation enthalpies. Enthalpies of similar quality can also be obtained from some double hybrid methods (B2PLYP-D3 (MUE/MSE=4.7/2.0 kcal/mol), PWPB95-D3 (MUE/MSE=4.3/3.2 kcal/mol), B2T-PLYP (MUE/MSE=4.1/-3.0 kcal/mol) and B2T-PLYP-D (MUE/MSE=3.3/1.7 kcal/mol)). The two spin component scaled (SCS) MP2 methods resulted in

  6. Heats of Formation of Medium-Size Organic Compounds from Contemporary Electronic Structure Methods

    KAUST Repository

    Minenkov, Yury

    2017-06-21

    Computational electronic structure calculations are routinely undertaken to predict thermodynamic properties of the various species. However, the application of highly accurate wave function theory methods, such as the “gold standard” coupled cluster approach including single, double and partly triple excitations in perturbative fashion, CCSD(T), to large molecules is limited due to high computational cost. In this work, the promising domain based local pair natural orbital coupled cluster approach, DLPNO-CCSD(T), has been tested to reproduce 113 accurate formation enthalpies of medium-size molecules (few dozens heavy atoms) important for bio- and combustion chemistry via the reaction based Feller-Peterson-Dixon approach. As for comparison, 8 density functional theory (B3LYP, B3LYP-D3, PBE0, PBE0-D3, M06, M06-2X, ωB97X-D3, and ωB97M-V) and MP2-based (B2PLYP-D3, PWPB95-D3, B2T-PLYP, B2T-PLYP-D, B2GP-PLYP, DSD-PBEP86-D3, SCS-MP2, and OO-SCS-MP2) methods have been tested. The worst performance has been obtained for the standard hybrid DFT functionals, PBE0 (Mean unsigned error (MUE)/ Mean Signed Error (MSE)=9.1/6.0 kcal/mol) and B3LYP (MUE/MSE=13.5/-13.3 kcal/mol). An influence of an empirical dispersion correction term on these functionals performance is not homogenous: B3LYP performance is improved (B3LYP-D3 (MUE/MSE=6.0/0.8 kcal/mol)) meanwhile PBE0 performance is worse (PBE0-D3 (MUE/MSE=14.1/13.6 kcal/mol)). The Minnesota functionals, M06 (MUE/MSE=3.8/-2.0 kcal/mol) and M06-2X (MUE/MSE=3.5/3.0 kcal/mol), and recently developed ωB97X-D3 (MUE/MSE=3.2/0.2 kcal/mol) and ωB97M-V (MUE/MSE=2.2/1.3 kcal/mol) methods provided significantly better formation enthalpies. Enthalpies of similar quality can also be obtained from some double hybrid methods (B2PLYP-D3 (MUE/MSE=4.7/2.0 kcal/mol), PWPB95-D3 (MUE/MSE=4.3/3.2 kcal/mol), B2T-PLYP (MUE/MSE=4.1/-3.0 kcal/mol) and B2T-PLYP-D (MUE/MSE=3.3/1.7 kcal/mol)). The two spin component scaled (SCS) MP2 methods resulted in

  7. Passivity of alloy C-22 in NaCl solutions

    International Nuclear Information System (INIS)

    Rodriguez, Martin A.; Carranza, Ricardo M.

    2004-01-01

    Alloy C-22 has been proposed as the corrosion resistant barrier of high-level waste nuclear containers. This alloy must be resistant to corrosion in multi-ionic solutions for a period of time as long as 10,000 years. The aim of the present work was to study the corrosion behavior of alloy C-22 in NaCl solutions. General and crevice corrosion were studied by means of electrochemical techniques. Open circuit potential was measured over the time, electrochemical impedance spectroscopy (EIS) measurements were carried out at open circuit and passivity potentials, as well as cyclic potentiodynamic polarization curves. Corrosion rates obtained by EIS measurements were acceptable for a waste nuclear container ( P ) values increased with open circuit potential and polarization time at constant potential. This was attributed to an increase in oxide film thickness and its aging respectively. The passive oxide form on alloy C-22 at the studied conditions presented a n-type semiconductor behavior in the passive potential range. Repassivation potential values (E R1 ) were determined for alloy C-22 at the studied conditions using PCA probes. (author) [es

  8. Magnetic and structural properties of the magnetic shape memory compound Ni2Mn1.48Sb0.52

    International Nuclear Information System (INIS)

    Brown, P J; Gandy, A P; Neumann, K U; Sheikh, A; Ziebeck, K R A; Ishida, K; Oikawa, K; Ito, W; Kainuma, R; Kanomata, T; Ouladdiaf, B

    2010-01-01

    Magnetization and high resolution neutron powder diffraction measurements on the magnetic shape memory compound Ni 2 Mn 1.48 Sb 0.52 have confirmed that it is ferromagnetic below 350 K and undergoes a structural phase transition at T M ∼310 K. The high temperature phase has the cubic L2 1 structure with a = 5.958 A, with the excess manganese atoms occupying the 4(b) Sb sites. In the cubic phase above ∼310 K the manganese moments are ferromagnetically aligned. The magnetic moment at the 4(a) site is 1.57(12) μ B and it is almost zero (0.15(9) μ B ) at the 4(b) site. The low temperature orthorhombic phase which is only fully established below 50 K has the space group Pmma with a cell related to the cubic one by a Bain transformation a orth = (a cub + b cub )/2; b orth = c cub and c orth = (a cub - b cub ). The change in cell volume is ∼2.5%. The spontaneous magnetization of samples cooled in fields less than 0.5 T decreases at temperatures below T M and at 2 K the magnetic moment per formula unit in fields up to 5.5 T is 2.01(5) μ B . Neutron diffraction patterns obtained below ∼132 K gave evidence for a weak incommensurate magnetic modulation with propagation vector (2/3, 1/3, 0).

  9. Flammability of Cellulose-Based Fibers and the Effect of Structure of Phosphorus Compounds on Their Flame Retardancy

    Directory of Open Access Journals (Sweden)

    Khalifah A. Salmeia

    2016-08-01

    Full Text Available Cellulose fibers are promoted for use in various textile applications due their sustainable nature. Cellulose-based fibers vary considerably in their mechanical and flammability properties depending on their chemical composition. The chemical composition of a cellulose-based fiber is further dependent on their source (i.e., seed, leaf, cane, fruit, wood, bast, and grass. Being organic in nature, cellulose fibers, and their products thereof, pose considerable fire risk. In this work we have compared the flammability properties of cellulose fibers obtained from two different sources (i.e., cotton and peat. Compared to cotton cellulose textiles, peat-based cellulose textiles burn longer with a prominent afterglow which can be attributed to the presence of lignin in its structure. A series of phosphoramidates were synthesized and applied on both cellulose textiles. From thermogravimetric and pyrolysis combustion flow analysis of the treated cellulose, we were able to relate the flame retardant efficacy of the synthesized phosphorus compounds to their chemical structure. The phosphoramidates with methyl phosphoester groups exhibited higher condensed phase flame retardant effects on both types of cellulose textiles investigated in this study. In addition, the bis-phosphoramidates exhibited higher flame retardant efficacy compared to the mono-phosphoramidates.

  10. Preparation and Crystal Structures of Some AIVB2IIO4 Compounds: Powder X-Ray Diffraction and Rietveld Analysis

    Directory of Open Access Journals (Sweden)

    K. Jeyadheepan

    2014-01-01

    Full Text Available The AIVB2IIO4 compounds such as cadmium tin oxide (Cd2SnO4 or CTO and zinc tin oxide (Zn2SnO4 or ZTO are synthesized by solid state reaction of the subsequent binary oxides. The synthesized powders were analyzed through the powder X-ray diffraction (PXRD. Cell search done on the PXRD patterns shows that the Cd2SnO4 crystallizes in orthorhombic structure with space group Pbam and the cell parameters as a=5.568(2 Å, b=9.894(3 Å, and c=3.193(1 Å and the Zn2SnO4 crystallizes as cubic with the space group Fd3 -m and with the cell parameter a=8.660(2 Å. Rietveld refinement was done on the PXRD patterns to get the crystal structure of the Cd2SnO4 and Zn2SnO4 and to define the site deficiency of atoms which causes the electrical properties of the materials.

  11. Synthesis of C-di-saccharidic compounds by radical cyclisation. Study of biological, structural and dynamic properties

    International Nuclear Information System (INIS)

    Rubinstenn, Gilles

    1996-01-01

    The synthesis of carbohydrate mimics and particularly of C-disaccharides, molecules in which the inter-glycosidic oxygen atom has been replaced by a methylene group, has become, this past two decades, an important challenge in organic chemistry. In the first chapter we present the synthesis of C-disaccharides from the neutral series by a silaketal tethering. The key step of this C-glycosylation is a radical macro-cyclisation. This strategy is applied to the synthesis of two analogues of natural, biologically active, products, the lactose and the Lewis x tri-saccharide. The biological activity of this mimetics is then evaluated. A new tethering strategy, based on the use of phosphorus III compounds, is applied, in the second chapter, to the building of C-disaccharides of the 2'-amino 2'- deoxy series. The third chapter deals with the structural and dynamics study of the C-glycosides prepared in chapter 1 by Nuclear Magnetic Resonance. A new methodology, studying the dipolar relaxation along an effective field, generated through an off-resonance RF field, allowed the precise measurement of longitudinal and transverse cross-relaxation rates. Structural and dynamics parameter thus derived are used as restraints for molecular modeling. The results of this study are then compared to those of the biological tests. (author) [fr

  12. Diverse Cd(II) compounds based on N-benzoyl-L-glutamic acid and N-donor ligands: Structures and photoluminescent properties

    Science.gov (United States)

    Ma, Ning; Guo, Wei-Ying; Song, Hui-Hua; Yu, Hai-Tao

    2016-01-01

    Five new Cd(II) coordination polymers with N-benzoyl-L-glutamic acid (H2bzgluO) and different N-donor ligands, [Cd(bzgluO)(2,2‧-bipy)(H2O)]n (1), [Cd(bzgluO)(2,4‧-bipy)2(H2O)·3H2O]n (2), [Cd(bzgluO)(phen)·H2O]n (3), [Cd(bzgluO)(4,4‧-bipy)(H2O)]n (4), [Cd(bzgluO)(bpp)(H2O)·2H2O]n (5) were synthesized (2,2‧-bipy=2,2‧-bipyridine, 2,4‧-bipy=2,4‧-bipyridine, phen=1,10-phenanthroline, 4,4‧-bipy=4,4‧-bipyridine, bpp=1,3-di(4-pyridyl)propane). Compounds 1-2 exhibit a 1D single-chain structure. Compound 1 generates a 2D supramolecular structure via π-π stacking and hydrogen bonding, 3D architecture of compound 2 is formed by hydrogen bonding. Compound 3 features a 1D double-chain structure, which are linked by π-π interactions into a 2D supramolecular layer. Compounds 4-5 display a 2D network structure. Neighboring layers of 4 are extended into a 3D supramolecular architecture through hydrogen bonding. The structural diversity of these compounds is attributed to the effect of ancillary N-donor ligands and coordination modes of H2bzgluO. Luminescent properties of 1-5 were studied at room temperature. Circular dichroism of compounds 1, 2 and 5 were investigated.

  13. Crystal structure and thermochemical properties of a novel coordination compound sodium pyruvate C3H3O3Na(s)

    International Nuclear Information System (INIS)

    Gao, Zhen-Fei; Di, You-Ying; Liu, Su-Zhou; Lu, Dong-Fei; Dou, Jian-Min

    2014-01-01

    Graphical abstract: A novel coordination compound sodium pyruvate C 3 H 3 O 3 Na(s) is synthesised. Elemental analysis and X-ray crystallography are used to characterise the composition and crystal structure of the compound. The lattice potential energy and ionic volume of the anion are obtained from crystallographic data. The standard molar enthalpy of formation of the compound is calculated by an isoperibol solution-reaction calorimeter. Molar enthalpies of dissolution of the compound at various molalities are measured at T = 298.15 K. According to Pitzer’s theory, molar enthalpy of dissolution of the title compound at infinite dilution is calculated. The values of relative apparent molar enthalpies and relative partial molar enthalpies of the solvent and the compound at different concentrations m/(mol · kg −1 ) are derived. - Highlights: • The sodium pyruvate was synthesised and crystal structure was determined. • The enthalpy change of the synthesis reaction was obtained. • Standard molar enthalpy of formation was obtained. • Molar enthalpy of dissolution at infinite dilution was calculated. - Abstract: A novel coordination compound sodium pyruvate C 3 H 3 O 3 Na(s) is synthesised by a liquid phase reaction. The compound has an obvious bioactivity and can be used as the biological carbon source and the chemical identification of primary and secondary alcohols. It can be also used to determinate transaminase. Elemental analysis and X-ray crystallography are used to characterise the composition and crystal structure of the compound. Single crystal X-ray analysis reveals that the compound is formed by one CH 3 COCOO − anion and one Na + cation. An obvious feature of the crystal structure is the formation of the five-membered chelate ring by the coordination of O1 of carboxylate and O3 of keto form with Na + cation, and it is good for the stability of the compound in structure. The lattice potential energy and ionic volume of the anion are obtained

  14. Synthesis, Crystal Structures, and DFT Calculations of Three New Cyano(phenylsulfonylindoles and a Key Synthetic Precursor Compound

    Directory of Open Access Journals (Sweden)

    William L. Montgomery

    2015-09-01

    Full Text Available Three cyano-1-(phenylsulfonylindole derivatives, 3-cyano-1-(phenylsulfonyl indole, (I, 2-cyano-1-(phenylsulfonylindole, (II, and 2,3-dicyano-1-(phenylsulfonyl indole, (III, and a key synthetic precursor 1-(phenylsulfonyl-1-(1,1-dimethylethyl indole-3-carboxamide, (IV, have been synthesized and their structures determined by single crystal X-ray crystallography. (I, C15H10N2O2S, is orthorhombic with space group P 212121 and cell constants: a = 4.9459(3 Å, b = 10.5401(7 Å, c = 25.0813(14 Å, V = 1307.50(14 Å3 and Z = 4. (II, C15H10N2O2S, is monoclinic with space group C 2/c and cell constants: a = 18.062(2 Å, b = 11.293(2 Å, c = 15.922(3 Å, α = 90°, β = 124.49(2°, g = 90°, V = 2676.7 Å3 and Z = 8. (III, C16H9N3O2S, is triclinic with space group P-1 and cell constants: a = 8.1986(8 Å, b = 9.6381(11 Å, c = 9.8113(5 Å, α = 95.053(6°, β = 101.441(6°, g = 108.071(9°, V = 713.02(11 Å3 and Z = 2. (IV, C19H20N2O3S, is orthorhombic with space group P ccn and cell constants: a = 13.7605(8 Å, b = 27.3177(14 Å, c = 9.7584(6 Å, α = 90°, β = 90°, g =90°, V = 3668.2(4 Å3 and Z = 8. All four compounds have the same indole nitrogen phenylsulfonyl substituent and (I, (II, and (III are nitrile derivatives. (IV is a tert-butylamide. In the crystals, the dihedral angle between the mean planes of the indole and phenylsulfonyl groups are 85.4(2° (I, 87.2(7° (II, 75.1(7° (III, and 88.6(2° (IV, respectively. Additionally, DFT geometry-optimized molecular orbital calculations were performed and frontier molecular orbitals of each compound are displayed. Correlation between the calculated molecular orbital energies (eV for the surfaces of the frontier molecular orbitals to the electronic excitation transitions from the absorption spectra of each compound has been proposed.

  15. Mutagenic activities of a chlorination by-product of butamifos, its structural isomer, and their related compounds.

    Science.gov (United States)

    Kamoshita, Masahiro; Kosaka, Koji; Endo, Osamu; Asami, Mari; Aizawa, Takako

    2010-01-01

    The mutagenic activities of 5-methyl-2-nitrophenol (5M2NP), a chlorination by-product of butamifos, its structural isomer 2-methyl-5-nitrophenol (2M5NP), and related compounds were evaluated by the Ames assay. The mutagenic activities of 5M2NP and 2M5NP were negative or not particularly high. However, those of their chlorinated derivatives were increased in Salmonella typhimurium strain TA100 and the overproducer strains YG1026, and YG1029 in the absence and/or presence of a rat liver metabolic activation system (S9 mix), particularly for YG1029. The mutagenic activities of 6-chloro-2-methyl-5-nitrophenol (6C2M5NP) in YG1029 in the absence and presence of S9 mix were 70000 and 110000 revertants mg(-1), respectively. When nitro functions of 6C2M5NP and 4-chloro-5-methyl-2-nitrophenol (4C5M2NP) were reduced to amino functions, their mutagenic activities were markedly decreased. The mutagenic activities of 5M2NP and 4C5M2NP were lower than those of 2M5NP and 6C2M5NP, respectively. Thus, it was shown that substituent position is a key factor for the mutagenic activities of methylnitrophenols (MNPs) and related compounds. The mutagenic activities of the extracts of 2M5NP in chlorination increased early during the reaction time and then decreased. The main chlorination by-product contributing to the mutagenic activities of the extracts of 2M5NP in chlorination was 6C2M5NP. The results of chlorination of 2M5NP suggested that MNPs were present as their dichlorinated derivatives or further chlorination by-products in drinking water. Copyright 2009 Elsevier Ltd. All rights reserved.

  16. Effect of mycorrhiza symbiosis on the Nacl salinity in Sorghum bicolor

    African Journals Online (AJOL)

    In order to determine mycorrhizal symbiosis on the Nacl salinity tolerance in Sorghum bicolor (aspydfyd cultivar), an experiment with two factors was done in Damghan Islamic Azad University laboratory (Iran) in 2007. The first factor with two levels (mycorihizal and non-mycorihizal) and second factor with six levels Nacl ...

  17. Visible laser induced positive ion emissions from NaCl nanoparticles prepared by droplet rapid drying

    International Nuclear Information System (INIS)

    Sun, Mao-Xu; Guo, Deng-Zhu; Xing, Ying-Jie; Zhang, Geng-Min

    2012-01-01

    Highlights: ► NaCl nanoparticles were firstly prepared by heat induced explosion on silicon wafer. ► We found that laser induced ion emissions from NaCl nanoparticles are more prominent. ► We found that water adsorption can efficiently enhance laser induced ion emissions. ► The ultra-photothermal effect in NaCl nanoparticles was observed and explained. - Abstract: A novel convenient way for the formation of sodium chloride (NaCl) nanoparticles on silicon wafer is proposed by using a droplet rapid drying method. The laser induced positive ion emissions from NaCl nanoparticles with and without water treatment is demonstrated by using a laser desorption/ionization time-of-flight mass spectrometer, with laser intensity well below the plasma formation threshold. It is found that the positive ion emissions from NaCl nanoparticles are obviously higher than that from microsize NaCl particles under soft 532 nm laser irradiations, and water adsorption can efficiently enhance the ion emissions from NaCl nanoparticles. The initial kinetic energies of the emitted ions are estimated as 16–17 eV. The synergy of the ultra-thermal effect in nanomaterials, the defect-mediated multiphoton processes, and the existence of intermediate states in NaCl-water interfaces are suggested as the mechanisms.

  18. Combined Effects of Boron and NaCl on Wheat Seedlings

    Directory of Open Access Journals (Sweden)

    ZHEN Mei-nan

    2015-08-01

    Full Text Available To investigate the combined effects of boron(Band NaCl on the growth of wheat, a pot experiment was conducted using wheat (Triticum aestivum Linn.seedlings. Boron concentrations of culture medium were set as 0, 50 mg·kg-1 and 100 mg·kg-1, and NaCl concentrations were 0, 1 g·kg-1 and 2 g·kg-1. The results showed that both boron and NaCl could significantly inhibit wheat growth. At 50 mg B·kg-1, NaCl aggravated growth inhibition caused by boron. At 100 mg B·kg-1, however, NaCl alleviated the inhibition caused by boron. The combined stress of boron and NaCl significantly increased the root to shoot ratio of wheat. NaCl inhibited the uptake of boron by wheat. It suggests that under severe boron stress, NaCl is able to alleviate boron toxicity in wheat by increasing root to shoot ratio and reducing boron uptake.

  19. Crystal structure of the compounds R8Ga3Co (R=Ce, Pr, Nd, Sm, Tb, Dy, Ho, Er, Tm)

    International Nuclear Information System (INIS)

    Grin', Yu.N.; Sichevich, O.M.; Gladyshevskij, R.E.; Yarmolyuk, Ya.P.

    1984-01-01

    The crystal structure of Pr 8 Ga 3 Co compounds is studied by the method of monocrystal (autodiffractometer, MoKsub(α)): space group P6 3 mc, a=10.489, c=6.910 A, Z=2. Coordination numbers of atoms are 11-14 for Pr, 11 for Ga, 7 for Co. The shortest interatomic distances are 3.365 for Pr-Pr, 3.047 for Pr-Ga, 2.75 A for Pr-Co. Pr 3 Ga 3 Co structure is akin to structures of R 2 In compounds (Ni 2 In type) and R 2 Ga (Cl 2 Pb type). Isostructural compounds form in systems of other rare earth metals with gallium and cobalt

  20. Structure Based Virtual Screening Studies to Identify Novel Potential Compounds for GPR142 and Their Relative Dynamic Analysis for Study of Type 2 Diabetes

    Directory of Open Access Journals (Sweden)

    Aman C. Kaushik

    2018-02-01

    Full Text Available GPR142 (G protein receptor 142 is a novel orphan GPCR (G protein coupled receptor belonging to “Class A” of GPCR family and expressed in β cells of pancreas. In this study, we reported the structure based virtual screening to identify the hit compounds which can be developed as leads for potential agonists. The results were validated through induced fit docking, pharmacophore modeling, and system biology approaches. Since, there is no solved crystal structure of GPR142, we attempted to predict the 3D structure followed by validation and then identification of active site using threading and ab initio methods. Also, structure based virtual screening was performed against a total of 1171519 compounds from different libraries and only top 20 best hit compounds were screened and analyzed. Moreover, the biochemical pathway of GPR142 complex with screened compound2 was also designed and compared with experimental data. Interestingly, compound2 showed an increase in insulin production via Gq mediated signaling pathway suggesting the possible role of novel GPR142 agonists in therapy against type 2 diabetes.