Ab initio calculation of equilibrium geometry and hyperfine coupling constants of the cyclopentane cation

Abstract

The equilibrium geometry and hyperfine coupling constants of the cyclopentane cation have been calculated by the UHF method, within the ab initio MO LCAO SCF approximation. A non-planar carbon framework of C 5 symmetry was found with one carbon atom out of the plane of the others. The geometry and the calculated isotropic constants give support to the ESR identification of the ion.