화학공학소재연구정보센터
Molecular Crystals and Liquid Crystals, Vol.562, 114-122, 2012
Solvent Effects on Phase Stability of a Nematogen-A Molecular Level Approach
The phase stability of a nematogen 4'-n-pentyloxy-4-biphenylcarbonitrile (POCB) 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 along 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 in nonpolar organic solvents, i.e., carbon tetrachloride (CCl4), benzene (C6H6), and chloroform (CHCl3) at room temperature (300 K). A comparison among the different solvents has been made to analyze the solvent effects. The most stable configuration has been obtained in CCl4 during the stacking interactions. This provides a new and attention-grabbing molecular model for nematogen in nonpolar organic solvents.