The Interesting Property of Strong Polar Group Nematogens in Organic Solvents – A Computational Study

Abstract

The interesting property of strong polar group nematogens, 4′-n-alkyl-4-cyanobiphenyl (nCB) with pentyl (5CB), and heptyl (7CB), groups that are of commercial and application interest has been studied 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 (CCl4), and chloroform (CHCl3) at room temperature 300 K. It has been observed that the molecules show the remarkable property in the organic solvents. The interaction energies of dimer complexes have been taken into consideration in order to investigate the most energetically stable configuration. An attempt has been made to develop a new and interesting model for nematogens at molecular level.