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Inadequacy of One-Electron Approach for Investigating Antiaromatic Molecules and Their Isomerization Reactions Full article

Journal Journal of Structural Chemistry
ISSN: 0022-4766 , E-ISSN: 1573-8779
Output data Year: 1991, Volume: 32, Number: 5, Pages: 641-651 Pages count : 11 DOI: 10.1007/BF00752990
Tags Physical Chemistry; Inorganic Chemistry; Isomerization Reaction; Antiaromatic Molecule
Authors Plakhutin B.N. 1 , Shhegoleva L.N. 2 , Zhidomirov G.M. 1
Affiliations
1 Institute of Catalysis, Siberian Branch, Academy of Sciences of the USSR
2 Institute of Organic Chemistry, Siberian Branch, Academy of the Sciences of the USSR

Abstract: A critical analysis has been made of methodological problems that arise in investigating antiaromatic molecules and their reactions, within the framework of the one-electron approximation. In the example of the isomerization of cyclobutadiyne C 4 (D4h), it has been shown that the Hartree-Fock approach to such problems leads to serious incorrectness in the physical background (there are discontinuities in the wavefunction and/or its derivatives in the vicinity of the stationary points, crossing of leaves of the potential surface that correspond to state with the same symmetry, and so on).
Cite: Plakhutin B.N. , Shhegoleva L.N. , Zhidomirov G.M.
Inadequacy of One-Electron Approach for Investigating Antiaromatic Molecules and Their Isomerization Reactions
Journal of Structural Chemistry. 1991. V.32. N5. P.641-651. DOI: 10.1007/BF00752990 WOS Scopus РИНЦ OpenAlex
Original: Плахутин Б.Н. , Щеголева Л.Н. , Жидомиров Г.М.
Неадекватность одноэлектронного подхода при исследовании антиароматических молекул и реакций их изомеризации
Журнал структурной химии. 1991. Т.32. №5. С.30-41. РИНЦ ANCAN
Dates:
Submitted: Jul 26, 1990
Published print: Sep 1, 1991
Identifiers:
Web of science: WOS:A1991HW62400005
Scopus: 2-s2.0-34249920018
Elibrary: 30690234
OpenAlex: W1977399596
Citing:
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