DFT and topological study on the mechanism of ring opening of cyclobutenone, azetinone and oxetone

Ab initio MO (HF/6-31G**) and density functional (B3LYP/6-31 + + G**) metho ds have been used to study the mechanisms of ring opening reactions of cycl obutenone, azetinone and oxetone. Structures of the stationary points on th e three reaction potential energy surfaces have been located at both HF/6-3 1G** and B3LYP/6-31 + +G** levels. In addition,, we have also calculated th e topological properties of all stationary points using AIMPC98, a PC versi on of AIMPAC program, based on B3LYP/6-31++G** wavefunctions. (C) 1999 Else vier Science B.V. All rights reserved.