Study of molecular ordering in liquid crystals: EBBA

Mesomorphism is primarily governed by the nature and strength of molecular interactions acting between sides, planes and ends of a pair of liquid crystal molecules. In view of this fact, intermolecular interactions between a pair of molecules of a nematic liquid crystal namely, p-ethoxybenzylidene-p-n-butylaniline (EBBA) have been evaluated using Rayleigh-Schrodinger second order perturbation theory along with multicentred-multipole expansion technique. An all valence electron method, CNDO/2 has been employed to compute net atomic charge and corresponding dipole components located at each atomic centre of the molecule. Using the results of stacking and in-plane interaction energy studies, probability calculations at varied angular and positional configurations in a molecular pair of EBBA have been carried out using Maxwell-Boltzmann formula. Results have been used to elucidate the liquid crystalline behaviour of the EBBA molecule.