Computational study of the thermal ring opening of cyclopropyl radical, cation and anion

Abstract

Potential energy surfaces for thermal ring opening of cyclopropyl radical, cation and anion have been investigated by using the complete active space self-consistent field (CASSCF) and UHF methods with the cc-pvdz basis set. Good agreement is found between the CASSCF calculations and UHF calculations. Compared with these pathways, the energy barrier of cation is lowest, and that of anion is highest. The ring opening of radical and cation is found to be topologically disrotatory, and that of anion is found to be conrotatory.