CNDO-S2: A New Semiempirical SCF MO Method for Transition Metal Organometallics Full article
Conference |
Mechanism of Heterogeneous Catalysis - Quantum Chemical Approach : 2nd International Symposium 02-09 Oct 1988 , Zakopane |
||
---|---|---|---|
Journal |
Journal of Molecular Catalysis (Continued after 1994 as Journal of Molecular Catalysis A: Chemical and Journal of Molecular Catalysis B: Enzymatic)
ISSN: 0304-5102 |
||
Output data | Year: 1989, Volume: 54, Number: 3, Pages: 462-477 Pages count : 16 DOI: 10.1016/0304-5102(89)80161-0 | ||
Tags | Ethylene--Oxidation; Organic Compounds; Organometallics; Palladium Compounds--Forming; Potassium Compounds | ||
Authors |
|
||
Affiliations |
|
Abstract:
A new semiempirical SCF MO procedure suitable for calculation of the energy and geometry of transition metal organometallic compounds is presented. The parametrization including H, C, N, O, Cl, Fe, Ni and Pd atoms has been developed and calculations of the energy and geometry for a number of organic compounds and some nickel, iron and palladium complexes have been performed. The relative stability of the palladium superoxo complexes formed by π- and σ-type coordinations of superoxoion to palladium atom in monomeric and trimeric palladium compounds has been investigated with the aid of CNDO-S2. A detailed mechanism of ethylene oxidation by the palladium nitrite complex Pd(NO2)Cl(CH3CN)2 has been studied with the help of CNDO-S2.
Cite:
Filatov M.J.
, Gritsenko O.V.
, Zhidomirov G.M.
CNDO-S2: A New Semiempirical SCF MO Method for Transition Metal Organometallics
Journal of Molecular Catalysis (Continued after 1994 as Journal of Molecular Catalysis A: Chemical and Journal of Molecular Catalysis B: Enzymatic). 1989. V.54. N3. P.462-477. DOI: 10.1016/0304-5102(89)80161-0 WOS Scopus РИНЦ
CNDO-S2: A New Semiempirical SCF MO Method for Transition Metal Organometallics
Journal of Molecular Catalysis (Continued after 1994 as Journal of Molecular Catalysis A: Chemical and Journal of Molecular Catalysis B: Enzymatic). 1989. V.54. N3. P.462-477. DOI: 10.1016/0304-5102(89)80161-0 WOS Scopus РИНЦ
Dates:
Published print: | Oct 1, 1989 |
Published online: | Oct 2, 2001 |
Identifiers:
Web of science | WOS:A1989CC82400017 |
Scopus | 2-s2.0-0024960711 |
Elibrary | 31123044 |
Chemical Abstracts | 1990:235376 |
Chemical Abstracts (print) | 112:235376 |
OpenAlex | W2076878162 |