MNDO STUDY OF THE ELECTRONIC-STRUCTURE AND POTENTIAL-ENERGY SURFACE OF FLUORINATED SINGLET CYCLOPENTADIENYL AND METHYLCYCLOPENTADIENYL CATIONS

Authors
SHCHEGOLEVA LN KARPOV VM PLATONOV VE
Citation
Ln. Shchegoleva et al., MNDO STUDY OF THE ELECTRONIC-STRUCTURE AND POTENTIAL-ENERGY SURFACE OF FLUORINATED SINGLET CYCLOPENTADIENYL AND METHYLCYCLOPENTADIENYL CATIONS, Journal of structural chemistry, 37(6), 1996, pp. 868-873
Citations number
11
Categorie Soggetti
Chemistry Inorganic & Nuclear","Chemistry Physical
Journal title
Journal of structural chemistry → ACNP
ISSN journal
00224766
Volume
37
Issue
6
Year of publication
1996
Pages
868 - 873
Database
ISI
SICI code
0022-4766(1996)37:6<868:MSOTEA>2.0.ZU;2-C
Abstract
The electronic structure and geometry of some symmetric fluorinated si nglet 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 fluorinate d methylcyclopentadienyl cations is estimated using the Dewar-Breslow criterion.