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

Abstract

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.