N. K. Sanyal, S. N. Tiwari, M. Roychoudhury
Dec 15, 1985
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0
Influential Citations
6
Citations
Journal
Journal of the Physical Society of Japan
Abstract
A theoretical analysis of the nematic behaviour of p - n -propoxybenzoic acid has been carried out on the basis of inter-molecular interaction energy calculations. CNDO/2 method has been employed to compute net atomic charges and atomic dipole components at each atomic centre of the molecule. Using the quantum-mechanical charge distribution, intermolecular interaction energy between a pair of p - n -propoxybenzoic acid molecules has been evaluated using second order perturbation theory and multicentered-multipole approximation method. Stacking as well as in-plane lateral interactions between a pair of the molecules, have been taken into account. On the basis of results obtained, an attempt has been made to elucidate the molecular ordering and other related parameters responsible for the mesomorphism of the system.