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

Abstract

From recent calculations an intermediary stable structure was found between two existing configurations of the cholesteryl acetate. The structural changes from one configuration to another was identified as a consequence of a hydrogen transfer from an α to a β position in the parent structure. These structural changes were investigated through a potential energy surface and only one aspect of the reaction was undertaken. The purpose of the present paper is to complete the description of all processes involved in structural changes, and to study in more detail about the mechanisms implied via proton transfer and subsequent structural changes. The calculation of the necessary energies required for such processes are worked out through investigations of radicalar substitution reaction pathways. The reactant, products and the localised transition states are fully optimised by means of semi-empirical quantum calculations.