Центральная Научная Библиотека УрО РАН

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   C 51


    Chemical interactions in the cathode half-cell of lithium-ion batteries: Part I. Thermodynamic simulation [Text] / O. V. Bushkova, O. L. Andreev, N. N. Batalov, S. N. Shkerin, M. V. Kuznetsov, O. V. Koryakova, E. N. Song, H. J. Chung // Journal of Power Sources. - 2006. - Vol. 157, № 1. - P477-482

ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Аннотация: The method of thermodynamic simulation was used to study chemical interactions in the cathode half-cell of lithium-ion battery, which contained LiCoO2 as cathode active material and a LiPF6 solution as the electrolyte. It was shown that in the temperature range 298–400 K in thermodynamic equilibrium state a layer of solid products of chemical reaction formed on the cathode/electrolyte interface. The layer predominantly consisted of LiF and LiPO3 in the molar ratio about 2:1 (corresponding to the volume ratio 2:3). In equilibrium state also some soluble interaction products formed, namely: CoF2 (considerable quantity), POF3 and PF5. The concentration of the later two substances was small, but it increased with increase of the temperature. Furthermore, in equilibrium state oxygen gas formed as a product of chemical interactions in cathode half-cell.????Thermodynamic characteristics of Co2O3 and LiCoO2 compounds were determined using a set of calculation methods??

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   S 90


    Studying the electronic structure of Cr (x) Ti(1-x) Se(2) by X-ray resonance and absorption spectroscopy [Text] / A. S. Shkvarin, Yu. M. Yarmoshenko, N. A. Skorikov, A. I. Merentsov, A. N. Titov, P. A. Slepukhin, D. E. Marchenko, M. Sperling // Journal of experimental and theoretical physics. - 2011. - Vol. 112, № 1. - P87-93. - Bibliogr. : p. 93 (19 ref.)

ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Аннотация: Cr (x) Ti(1 - x) Se(2) (x = 0-0.83) solid solutions have been synthesized. Single crystals have been grown in the range of concentrations x = 0-0.83. Structural studies of samples have revealed that chromium atoms substitute titanium in the TiSe(2) matrix. The X-ray photoelectron spectra of the core levels, the resonance spectra of the valence bands in 1T-Cr (x) Ti(1 - x) Se(2), and the X-ray absorption spectra of titanium and chromium are studied. The titanium and chromium atoms are shown to have oxidation numbers of +4 and +3, respectively, in an identical octahedral environment. The local density of chromium states has been calculated. The results of the calculation agree well with the experimental data and indicate that the electronic 3d states of chromium substituting titanium in the matrix are spin-polarized and the density of chromium states is halfmetal magnet in behavior

\\\\Expert2\\nbo\\Journal of Experimental and Theoretical Physics\\2011, v.112, N 1, P. 87.pdf
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   T 44


    Thermodynamic modeling of the reaction of polychlorinated biphenyls with sodium methoxide [Electronic resource] / T. V. Kulikova, A. V. Maiorova, K. Yu. Shunyaev, T. I. Gorbunova, V. I. Saloutin, O. N. Chupakhin // Russian Journal of General Chemistry. - 2013. - Vol.83, №5. - С. 893-900. - Библиогр.: с. 900 (17 ref.)

ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
THERMODYNAMIC MODELING -- SODIUM METHOXIDE -- POLYCHLORINATED BIPHENYLS
Аннотация: Thermochemical parameters, like standard enthalpy of formation (ΔH 298 0), enthalpy increment from 0 to 298 K (H 298 0 - H 0 0), standard heat capacity (C p298 0) and its temperature dependence [Cp(T)], and entropy (S 298 0), were calculated for the gaseous methoxy derivatives formed from polychlotinated biphenyl (PCB) congeners. Thermodynamic modeling and the HSC software were used to evaluate the reactivity of PCB congeners toward sodium methoxide in DMSO, and the calculation results were compared with experimental data

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   S 98


    Synthesis, Photophysical and Redox Properties of the D-pi-A Type Pyrimidine Dyes Bearing the 9-Phenyl-9H-Carbazole Moiety [Electronic resource] / E. V. Verbitskiy [и др.] // Journal of Fluorescence. - 2015. - Vol. 25, № 3. - С. 763-775. - Bibliogr. : p. 774-775 (51 ref.)

ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
PYRIMIDINES -- CARBAZOLE -- DYE-SENSITIZED SOLAR CELLS
Аннотация: Novel donor-pi-acceptor dyes bearing the pyrimidine unit as an electron-withdrawing group have been synthesized by using combination of two processes, based on the microwave-assisted Suzuki cross-coupling reaction and nucleophilic aromatic substitution of hydrogen. Spectral properties of the obtained dyes in six aprotic solvents of various polarities have been studied by ultraviolet-visible and fluorescence spectroscopy. In contrast to the absorption spectra, fluorescence emission spectra displayed a strong dependence from their solvent polarities. The nature of the observed long wavelength maxima has been elucidated by means of quantum chemical calculations. The electrochemical properties of these dyes have been investigated by using cyclic voltammetry, while their photovoltaic performance was evaluated by a device fabrication study. The experimental and calculation data show that all of the dyes can be regarded as potentially good photosensitizers for dye-sensitized solar cells.

\\\\expert2\\nbo\\Journal of Fluorescence\\2015, v.25, p.763-775.pdf
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   O-97


    Oxidative aromatization of 4,7-dihydro-6-nitroazolo[1,5-a] pyrimidines: synthetic possibilities and limitations, mechanism of destruction, and the theoretical and experimental substantiation / D. N. Lyapustin, E. N. Ulomsky, V. L. Rusinov [et al.] // Molecules. - 2021. - Vol. 26, № 16. - Ст. 4719

ББК Г
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
AZOLO[1,5-A]PYRIMIDINES -- NITRO-SYNTHONS -- OXIDATION -- OXIDATIVE DESTRUCTION -- SYNTHESIS OF HETEROCYCLES -- NITRO COMPOUNDS
Аннотация: The reaction tolerance of the multicomponent process between 3-aminoazoles, 1-morpholino-2-nitroalkenes, and aldehydes was studied. The main patterns of this reaction have been established. Conditions for the oxidation of 4,7-dihydro-6-nitroazolo[1,5-a]pyrimidines were selected. Previous claims that the 4,7-dihydro-6-nitroazolo[1,5-a]pyrimidines could not be aromatised have now been refuted. Compounds with an electron-donor substituent at position seven undergo decomposition during oxidation. The phenomenon was explained based on experimental data, electro-chemical experiment, and quantum-chemical calculation. The mechanism of oxidative degradation has been proposed.

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