Zobrazeno 1 - 10
of 14
pro vyhledávání: '"V. K. Kochnev"'
Autor:
A. D. Isotov, V. K. Kochnev
Publikováno v:
Doklady Physical Chemistry. 479:61-65
A variational formula has been obtained for the relationship between total electronic energy and absolute electronegativity.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c16af67c3189b163ee7b4fa49ff08ce5
https://doi.org/10.1134/s0012501618040012
https://doi.org/10.1134/s0012501618040012
Publikováno v:
Russian Journal of Inorganic Chemistry. 61:846-857
The structures of the [M(18C6)]2+ cations, where M = Zn, Cu, Hg, Ni, Co, and Pt, and cis- and trans-[M(18C6)(HFA)2]/[M(18C6)(NO3)2] molecules in the gas phase have been calculated by the density functional theory method in the B3LYP/6-31G*//6-311++G*
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::dcba0d205cff0dadcbb75a05ba6b3ff6
https://doi.org/10.1134/s0036023616070111
https://doi.org/10.1134/s0036023616070111
Autor:
Elena A. Malinina, V. K. Kochnev, Varvara V. Avdeeva, Nikolay T. Kuznetsov, Lyudmila V. Goeva
Publikováno v:
Russian Journal of Inorganic Chemistry. 60:1110-1116
The proximity of values of the electronic chemical potential µ of the [B6H6]2– and OH– anions allows us to assume the possibility of participation of [B6H6]2–, instead of OH–, in chemical reactions proceeding in a basic medium. A theoretical
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::5a7c21a500881eaae39bdabc9b557ce7
https://doi.org/10.1134/s0036023615090090
https://doi.org/10.1134/s0036023615090090
Autor:
V. K. Kochnev, N. T. Kuznetsov
Publikováno v:
Russian Journal of Inorganic Chemistry. 60:875-878
The general method for studying the equilibrium state of a system through finding the extremum of the appropriate characteristic function can be applied to an isolated molecule, since its state is determined by averaging the stochastic electron motio
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::0eb7a447165f0f078753f212d55dfe55
https://doi.org/10.1134/s0036023615070074
https://doi.org/10.1134/s0036023615070074
Autor:
Nikolay T. Kuznetsov, V. K. Kochnev, Ludmila Victorovna Goeva, Elena A. Malinina, Varvara V. Avdeeva
Publikováno v:
Computational and Theoretical Chemistry. 1042:16-22
Protonation of B12H122− in the presence of acetonitrile molecules has been studied using density functional theory on the B3LYP/6-31+G* and more flexible B3LYP/6-311++G** levels. The B12H122− anion has been surrounded with twelve acetonitrile mol
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::223138218a69651a53482ed7394948f8
https://doi.org/10.1016/j.comptc.2014.05.002
https://doi.org/10.1016/j.comptc.2014.05.002
Publikováno v:
Russian Journal of Inorganic Chemistry. 59:706-712
The elementary reaction of molecular hydrogen elimination from the [B10H11]− anion, which is presumably the rate-limiting stage of acid-catalyzed reactions of substitution of exopolyhedral H atoms in the [B10H10]2− decahydro-closo-decaborate anio
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e69ad03e18bb0ea132ac40d38b325b8d
https://doi.org/10.1134/s0036023614070079
https://doi.org/10.1134/s0036023614070079
Publikováno v:
Russian Journal of Inorganic Chemistry. 58:793-799
The electronic and geometric structures of different isomers of the closo-B10H12 boron cluster have been calculated by the density functional theory method (in the B3LYP/6-311++G**//B3LYP/6-31G* approximation). The compound is considered to be the di
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::78d790e1a8e9a978448b79ed60927862
https://doi.org/10.1134/s0036023613070152
https://doi.org/10.1134/s0036023613070152
Publikováno v:
Russian Journal of Inorganic Chemistry. 58:166-173
The Al12Ti(π-L) complexes with ligands L = C2H2, C2H4, HCN, N2H2, C6H6, and N2 in the singlet and triplet states have been calculated within the B3LYP approximation of the density functional theory using the 6–31G* basis set. Their calculated stru
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::9fa7bd428dc0a9062c88ee25acb5c386
https://doi.org/10.1134/s0036023613020101
https://doi.org/10.1134/s0036023613020101
Publikováno v:
Russian Journal of Inorganic Chemistry. 57:331-336
Using the electron density functional theory (B3LYP approximation) with the 6-31G* basis set, the potential energy surface of the undecahydrodecaborate anion B10H11− was calculated and the activation energies and the activation barriers for the ele
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::52c117dd38bc11f0f4b789436d0e01c3
https://doi.org/10.1134/s003602361203014x
https://doi.org/10.1134/s003602361203014x
Publikováno v:
Russian Journal of Inorganic Chemistry. 55:65-74
The potential energy surfaces (PES), energies E, and activation barriers h of elementary reactions of dissociative addition of CH4 and C2H6 molecules to the Al12Ti cluster with a marquee structure in the singlet and triplet states were calculated wit
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::8c710a9bd54dc5c5445ea51de882bb84
https://doi.org/10.1134/s0036023610010134
https://doi.org/10.1134/s0036023610010134