View Publication | CEMHTI CNRS UPR3079 Orléans France

F.Hamsa Reguig, A.Bouyacoub, A.Krallafa, D.Bormann, S.Bresson, B.Khelifa, 'Proton transfer mechanisms and structural changes in the cholesteryl acetate', Comput. Mater. Sci. 15 1 113-117 (1999) doi:10.1016/s0927-0256(99)00013-0

Electronic and structural properties of the cholesteryl acetate are investigated using semi-empirical quantum calculation. From recent calculations and in agreement with experimental data, two configurations for the cholesteryl acetate were found among a set of 9 configurations. The purpose of the present paper is to suggest a new configuration intermediate between the previous two types of molecules and to describe the processes involved in the structural changes. Mechanisms of structural changes via proton transfer are observed. The balance from one configuration to another is studied through a potential energy surface. The calculation of the potential energy surface as a function of the rotational angle of the acetyl group and the approaching distance of a hydrogen illustrating a radicalar substitution are carried out using semi empirical quantum calculations.