A Theoretical Study of Molecular Ordering in Para-n-Propoxybenzoic Acid-A Nematic liquid Crystal

概要

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A theoretical analysis of the nematic behaviour of p-w-propoxybenzoic acid hasbeen carried out on the basis of inter-molecular interaction energy calculations.CNDO/2 method has been employed to compute net atomic charges and atomicdipole components at each atomic centre of the molecule. Using the quantum-mechanical charge distribution, intermolecular interaction energy between a pair ofp-n-propoxybenzoic acid molecules has been evaluated using second order perturba-tion theory and multicentered-multipole approximation method. Stacking as well asin-plane lateral interactions between a pair of the molecules, have been taken into ac-count. On the basis of results obtained, an attempt has been made to elucidate themolecular ordering and other related parameters responsible for the mesomorphismof the system.
1985-12-15