Order–Disorder Phenomenon of Nematogens at Molecular Level—A Computational Approach

The phase behavior of nematogenic p-n-Alkoxy cinamic acids (nOCAC) with alkyl chain carbon atoms (n = 2,4) 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, i.e., carbon tetrachloride (CCl₄), and chloroform (CHCl₃) at room temperature 300 K. Further, entropy of each configuration has been computed. It has been observed that the molecules show the remarkable behavior in the solvents. An attempt has been made to develop new and interesting computational model for nematogens in the solvents and order–disorder phenomenon at molecular level.