Ordering in smectogenic Schiff base compound: A computational analysis based in intermolecular interactions

Abstract

A computational analysis of ordering in N-(4-n-alkoxy benzylidene)-4′-alkyl aniline (ⁿO^m) with n = 7, m = 6 carbon atoms in alkyl chain has been carried out with respect to translatory and orientational motions. The net atomic charge and dipole moment at each atomic center were computed using CNDO/2 method. The modified Rayleigh-Schrödinger perturbation theory with the multicenter-multipole expansion method was employed to evaluate the long-range intermolecular interactions, while a 6 exp potential function was assumed for short-range interactions. The various possible geometrical arrangements of molecular pairing during the different modes of interactions have been considered and the most favourable configuration of pairing has been obtained. The present computations were helpful in analyzing the liquid crystalline behaviour of ⁷O⁶ in terms of molecular forces accounting for smectogen.