Simulation of the Dimers of Pentyl Ester of p-(N-Glucosyliden)Aminobenzoic Acid

Abstract
The possibility of the formation of intermolecular hydrogen bonds in associates of pentyl ester of p-(N-glyukosyliden) aminobenzoic acid (based on the most stable conformer) has been studied. The presence of strong interactions between hydroxide groups of glucose molecule fragments has been established under estimation of the intermolecular interaction energy between two molecules of pentyl ester of p-(N-glyukosyliden) aminobenzoic acid and its decomposition by Morokum’s method. It was shown that the formation of dimers increases the «rigid» part of the molecule and the probability of the mesomorphic properties becomes greater.

Keywords: liquid crystals, hydrogen bonds, simulation