Molecular ordering of 4O.2 compound in a dielectric medium at room temperature‐A theoretical approach

Abstract

Listen

Translate article

AbstractThe molecular ordering of N‐(4‐n‐butoxybenzylidene)‐4′‐ethyaniline [4O.2] in a dielectric medium (benzene) has been carried out on the basis of statistical mechanics and intermolecular forces. The atomic net charge and atomic dipole moment at each atomic centre has been evaluated using the CNDO/2 method. The modified Rayleigh‐Schrodinger perturbation theory with multicentered‐multipole expansion method has been employed to evaluate the long‐range intermolecular interactions, while ‘6‐exp’ potential function has been assumed for the short‐range interactions. The total interaction energy values obtained through these computations were used to calculate the probability of each configuration in a dielectric medium at room temperature (300K) using the MB‐formula. The flexibility of various interacting configuration has been studied in terms of variation of probability due to departure from the most probable configuration. A comparative picture of the molecular parameters like total energy, binding energy and total dipole moment has been given. An attempt has been made to analyse the characteristic features of nematogenic 4O.2 compound in terms of its relative order. (© 2004 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)