Non-Mesogenic Behaviour of Para-n-Methoxybenzoic Acid: A Theoretical Study

Abstract

Using quantum mechanical methods, infer-molecular interactions between a pair of p-n-methoxybenzoic acid (pMA) molecules have been evaluated. CNDO/2 method, has been employed to compute net atomic charge and corresponding dipoles at each atomic centre while inter-molecular interaction energy values have been obtained using second order perturbation theory with multicentred-multipole expansion method. Stacking as well as in-plane interactions between a pair of pMA molecules have been considered. Results have been examined in the light of experimental evidences and an attempt has been made to obtain the related parameters such as molecular ordering etc. and the nature of the molecule in the liquid phase.