The Role of Organic Solvents and Conformational Behavior of Nematogens Having trans Extended Conformation – A Computational Approach

Abstract

The role of organic solvents on nematogenic p-n-alkoxy cinamic acids (nOCAC) with alkyl chain carbon atoms (n = 6, 8) has been reported with respect to the translational and orientational motions. The atomic net charge and dipole moment components at each atomic center have been evaluated using the complete neglect differential overlap (CNDO/2) method. The modified Rayleigh–Schrodinger perturbation theory with the multicentered–multipole expansion method has been employed to evaluate the long-range interactions, and a “6-exp.” Potential function has been assumed for the short-range interactions. The minimum energy configurations obtained during the different modes of interactions have been taken as input to calculate the configurational probability using the Maxwell–Boltzmann formula in nonpolar organic solvents, that is, carbon tetrachloride, and chloroform at room temperature (300 K). It has been observed that the molecules show the remarkable behavior in the solvents. A comparison of stacked dimers between both the molecules suggests that the extension of the chain length to eight carbon atoms, a recognizable segregation of dimers into a highly tilted layer structured has been obtained.