Abstract:The thermodynamic stability of the nematic phase and the configurational entropy of mesogens-p-n-pentylbenzoic acid (5BAC) and p-n-hexylbenzoic acid (6BAC)-have been studied. 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 multicenteredmultipole expansion method has been employed to evaluate the long-range intermolecular interactions, whi… Show more
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