LIQUID CRYSTAL MODELING: ELECTROSTATIC AND VAN DER WAALS INTERACTION ENERGIES FOR MOLECULAR BUILDING BLOCKS FROM BENZENE TO CHOLESTEROL

Abstract

Intermolecular interaction energies for molecular dimers of benzene, indene, naphthalene, phenanthrene, cholesterol and glycyrrhetinic acid have been calculated according to the CVFF empirical force field of the DISCOVER program. The parallel orientations (side by-side) turned out to be the energetically most favourable ones, in agreement with the parametrization of Gay–Berne potentials. The energies of the T-shape and in-plane (end-to-end) orientations of the entirely asymmetric molecules cholesterol and glycyrrhetinic acid depend strongly on the actual atomic positions. This shows the extent to which the shape and charges of molecules determine all possible orientations and interaction energies in molecular ensembles.