Interconversion pathways of the protonated β‐ionone Schiff base: An ab initio molecular dynamics study

Abstract

Ab initio molecular dynamics at the RHF/3-21G level have been performed to study interconversion pathways (bond rotation and ring inversion) of the protonated β-ionone Schiff base. Starting with different stationary points on the Born–Oppenheimer potential energy surface, the trajectories are followed for 2100 fs. A perfunctory analysis of the reaction pathways reveals a dynamical behavior in agreement with classical expectations. ©1999 John Wiley & Sons, Inc. Int J Quant Chem 75: 141–145, 1999