Theoretical study on liquid crystal cyanobiphenyls: Phase stability and phase behavior Original Research Article

This article presents a theoretical study on liquid crystalline materials in homologous series of 4ʹ-n-alkyl-4-cyanobiphenyl (nCB) with propyl (3CB), pentyl (5CB), and heptyl (7CB) groups. 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 intermolecular interactions, while a ‘6-exp’ potential function has been assumed for short-range interactions. Further, these interaction energy values have been used as input to calculate the translational entropy, and free energy of nCB (n=3, 5, and 7) molecules during the stacking, and in-plane interactions. The observed results have been correlated with the mesogenic behavior and phase stability based on the thermodynamic parameters introduced in this article. Further, an attempt has been made to elucidate the flexibility of a configuration at a particular temperature, which has a direct relation with phase transition property of the molecules.