Proton transfer mechanisms and consequent structural changes involved in the cholesteryl acetate, a new reaction path

From recent calculations an intermediary stable structure was found between two existing configurations of the cholesteryl acetate. The structural cha nges from one configuration to another was identified as a consequence of a hydrogen transfer from an a to a P position in the parent structure. These structural changes were investigated through a potential energy surface an d only one aspect of the reaction was undertaken. The purpose of the presen t paper is to complete the description of all processes involved in structu ral changes, and to study in more detail about the mech anisms implied via proton transfer and subsequent structural changes. The calculation of the n ecessary energies required for such processes are worked out through invest igations of radicalar substitution reaction pathways. The reactant, product s and the localised transition states are fully optimised by means of semi- empirical quantum calculations. (C) 2001 Elsevier Science B.V. All rights r eserved.