Центральная Научная Библиотека УрО РАН

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   R 30


    Reactivity of polychlorinated biphenyls in nucleophilic and electrophilic substitutions [Electronic resource] / T. I. Gorbunova, J. O. Subbotina, V. I. Saloutin, O. N. Chupakhin // Journal of Hazardous Materials. - 2014. - Vol.278. - С. 491-499. - Bibliogr. : p. 498-499 (58 ref.)

ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
CONGENERS -- DESCRIPTORS -- ELECTROPHILIC SUBSTITUTION
Аннотация: To explain the chemical reactivity of polychlorinated biphenyls in nucleophilic (SN) and electrophilic (SE) substitutions, quantum chemical calculations were carried out at the B3LYP/6-31G(d) level of the Density Functional Theory in gas phase. Carbon atomic charges in biphenyl structure were calculated by the Atoms-in-Molecules method. Chemical hardness and global electrophilicity index parameters were determined for congeners. A comparison of calculated descriptors and experimental data for congener reactivity in the SN and SE reactions was made. It is shown that interactions in the SN mechanism are reactions of the hard acid-hard base type, these are the most effective in case of highly chlorinated substrates. To explain the congener reactivity in the SE reactions, correct descriptors were not established. The obtained results can be used to carry out chemical transformations of the polychlorinated biphenyls in order to prepare them for microbiological destruction or preservation

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    Benzo[ b]selenophene/thieno[3,2-b]indole-based n,s,se-heteroacenes for hole-transporting layers / M. S. Demina, N. A. Rasputin, R. A. Irgashev [и др.] // ACS omega. - 2020. - № 5. - С. 9377-9383
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Аннотация: Two series of new N,S,Se-heteroacenes, namely, 6H-benzo[4′,5′]selenopheno[2′,3′:4,5]thieno[3,2-b]indoles and 12H-benzo[4″,5″]selenopheno[2″,3″:4′,5′]thieno[2′,3′4,5]thieno[3,2-b]indoles, were successfully obtained using an effective strategy based on Fiesselmann thiophene and Fischer indole synthesis. The new molecules exhibit a large optical band gap (2.82 eV Egopt 3.23 eV) and their highest occupied molecular orbital (HOMO) energy formed by the plane Ï-core ranges between-5.2 and-5.6 eV, with the narrower optical band gap and lower HOMO level corresponding to selenated heteroacenes. In thin solid films of the heteroacenes, hole mobility measured using the conventional CELIV technique ranges between 10-5 and 10-4 cm2·V-1·s-1. All these make the proposed condensed-ring compounds a promising platform for the development of hole-transporting materials applicable in organic electronics.

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   E 43


    Electronic structure of CrxTi1-xX2, X = S, Se solid solutions / A. I. Merentsov, Yu. M. Yarmoshenko, A. N. Skorikov, A. N. Titov, A. Buling, M. Rakers, M. Neumann, E. G. Galieva, P. A. Slepukhin // Journal of Electron Spectroscopy and Related Phenomena. - 2010. - Vol. 182, № 1-2. - С. 70-75. - Bibliogr. : p. 74-75 (13 ref.)

ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
ELECTRONIC STRUCTURE -- DOS -- SPIN POLARIZATION
Аннотация: We synthesize CrxTi1-xSe2 (x = 0–0.83) and CrxTi1-xS2 (x = 0.3–0.4) systems and study the structure of these materials on mono- and polycrystalline samples. It appeared that an increase in chromium content leads to inversion of titanium diselenide intercalated with chromium to chromium diselenide intercalated with titanium. The XPS of core levels and valence bands of 1T-CrxTi1-xSe2 and CrxTi1-xS2 was also investigated and it was shown that in in-layer and inter-layer positions the atoms of chromium and titanium are characterized by a slightly differing oxidation state. Chromium LDOS model calculations were carried out and the results being in agreement with the experimental data show that the Cr 3d density of electronic states of chromium in Ti-positions in the host lattice displays half-metallic properties, while the Cr 3d density of electronic states of intercalated chromium is far from being half-metallic????

\\\\Expert2\\nbo\\Journal of Electron Spectroscopy and Related Phenomena\\2010, v.182, p.70.pdf
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   S 66

    Skorik, Yu. A.
    Evaluation of various chitin-glucan derivatives from Aspergillus niger as transition metal adsorbents [Text] / Yu. A. Skorik, A. V. Pestov, Yu. G. Yatluk // Bioresource Technology . - 2010. - Vol. 101, № 6. - P1769-1775

ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Аннотация: A number of chelating resins were prepared by chemical derivatization of the chitin-glucan (CG) complex isolated from Aspergillus niger biomass, namely chitosan-glucan (CsG), O-carboxymethyl-chitin-glucan (CM-CG), O-(2-sulfoethyl)chitin-glucan (SE-CG), and N-(2-carboxyethyl)chitosan-glucan (CE-CsG). The chemical modification was confirmed by FT-IR and elemental analysis. Nanosecond electron beam irradiation was used to produce insoluble resins and to preserve the reactive functional groups. Batch experiments were carried out to evaluate the adsorption selectivity and capacity of the resins toward transition metal ions (Cu2+, Ni2+, Co2+, Zn2+). The resins showed good adsorption capability with the following selectivity series: Co2+ Ni2+ Cu2+ Zn2+. The total metal adsorption capacities of CG, CsG, CM-CG, SE-CG, and CE-CsG resins at pH 6.5 (ammonium acetate buffer) were found to be 0.205, 0.382, 1.752, 0.319, and 0.350 mmol g?1, respectively. Our results suggest that, depending on the type of chemical modification, the chitin-glucan complexes can be used either for selective Cu2+ removal (CsG) or for total transition metal adsorption (CM-CG) from aqueous effluents

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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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