Liquid Crystalline Behaviour of Para-azoxyanisole—A Theoretical Study of the Role of Intermolecular Interactions

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Abstract
Molecular ordering in para-azoxyanisole (PAA), a nematogenic liquid crystal, has been studied with the help of intermolecular interaction energy calculations. Modified Rayleigh-Schrödinger perturbation theory with multicentered-multipole expansion method has been employed to evaluate the intermolecular interactions between a pair of PAA molecules. Both, stacking and in-plane interactions between a molecular pair have been considered. Results obtained, have been discussed in the light of experimental as well as other theoretical observations.