Inadequacy of One-Electron Approach for Investigating Antiaromatic Molecules and Their Isomerization Reactions | Sciact - CRIS-система Института катализа

Inadequacy of One-Electron Approach for Investigating Antiaromatic Molecules and Their Isomerization Reactions Научная публикация

Журнал

Journal of Structural Chemistry
ISSN: 0022-4766 , E-ISSN: 1573-8779

Вых. Данные

Год: 1991, Том: 32, Номер: 5, Страницы: 641-651 Страниц : 11 DOI: 10.1007/BF00752990

Ключевые слова

Physical Chemistry; Inorganic Chemistry; Isomerization Reaction; Antiaromatic Molecule

Авторы

Plakhutin B.N. ¹ , Shhegoleva L.N. ² , Zhidomirov G.M. ¹

Организации

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

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).

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

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 CAPlusCA

Поступила в редакцию:	26 июл. 1990 г.
Опубликована в печати:	1 сент. 1991 г.

Web of science:	WOS:A1991HW62400005
Scopus:	2-s2.0-34249920018
РИНЦ:	30690234
OpenAlex:	W1977399596

БД	Цитирований
Scopus	1