Structure and Phase Analysis of a Liquid Crystal Benzoate Molecule — Theoretical Approach

Abstract

Structure and phase analysis of 4-Octyloxybiphenyl-4[Formula: see text]-yl-4-Methoxybenzoate (OBMB) has been conducted during orientational and translational molecular motions. Various dipole moment elements and atomic charges have been calculated by implementing the complete neglect differential overlap (CNDO/2) approximation. The revised perturbation approximation of Rayleigh–Schrodinger together with multipole expansion approach has been utilized to estimate the long and a “6-exp” potential used in short-range mode interactions. These obtained values of energy during the various interaction modes are used for the calculation of the probability of a selected configuration at room temperature (300[Formula: see text]K). The impact of noninteracting and nonmesogenic solvents (benzene) has been analyzed. This analysis offers an understanding of the flexibility of a molecular configuration, in particular the phase structure along with phase transition.