MNDO study of the electronic structure and potential energy surface of fluorinated singlet cyclopentadienyl and methylcyclopentadienyl cations

MNDO study of the electronic structure and potential energy surface of fluorinated singlet cyclopentadienyl and methylcyclopentadienyl cations Научная публикация

Журнал

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

Вых. Данные

Год: 1996, Том: 37, Номер: 6, Страницы: 868-873 Страниц : 6 DOI: 10.1007/BF02439069

Авторы

Shchegoleva L.N. ¹ , Karpov V.M. ¹ , Platonov V.E. ¹

Организации

1	Novosibirsk Institute of Organic Chemistry, Siberian Branch, Russian Academy of Sciences.

The electronic structure and geometry of some symmetric fluorinated singlet cyclopentadienyl and methylcyclopentadienyl cations are studied by the MNDO method. The structure of the potential energy surface (PES), which is a pseudorotation surface, is investigated. Extreme points of the PES, determining the PES barrier, correspond to structures with inverted frontier molecular orbitals. (Anti)aromaticity of fluorinated methylcyclopentadienyl cations is estimated using the Dewar-Breslow criterion.

Shchegoleva L.N. , Karpov V.M. , Platonov V.E.
MNDO study of the electronic structure and potential energy surface of fluorinated singlet cyclopentadienyl and methylcyclopentadienyl cations
Journal of Structural Chemistry. 1996. V.37. N6. P.868-873. DOI: 10.1007/BF02439069 WOS Scopus РИНЦ

Опубликована в печати:

1 нояб. 1996 г.

Web of science	WOS:A1996XN72900005
Scopus	2-s2.0-29344437028
РИНЦ	13222195
OpenAlex	W2038508281