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 Full article

Journal

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

Output data

Year: 1996, Volume: 37, Number: 6, Pages: 868-873 Pages count : 6 DOI: 10.1007/BF02439069

Authors

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

Affiliations

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

Published print:

Nov 1, 1996

Web of science	WOS:A1996XN72900005
Scopus	2-s2.0-29344437028
Elibrary	13222195
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