The nature of the C…C ring-opened form of the ethylene oxide radical cation

Abstract

CAS SCF and Moller-Plesset perturbation calculations with polarized basis sets have been used to investigate the nature of the C…C ring-opened isomer of the ethylene oxide radical cation. The best calculations predict a planar C 2V structure for CH 2 OCH 2 + , lying 82 kJ mol −1 below the ring-closed ethylene oxide radical cation. However, the possibility of a slightly distorted structure, lying in a very shallow potential well, cannot be completely ruled out.