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A computational analysis of the molecular ordering of the non-liquid crystalline biphenyl derivative 4,4ʹ-diamino-3,3ʹ-dimethylbiphenyl () has been performed. The  CNDO/2  method has been employed to compute the net atomic charge and atomic dipole components at each atomic centre. The modified Rayleigh-Schrödinger perturbation theory along with the multicentered-multipole expansion method has been employed to evaluate the long-range interactions, while a “6-exp” potential function has been assumed for short-range interactions. On the basis of stacking, in-plane and terminal interaction energy calculations, all possible arrangements of a molecular pair have been considered. It is found that, if a suitable functional group is attached to  DADMBP , so that the length to breadth ratio is increased, the molecule will show a change in the long-range order, the phase transition temperature and other liquid crystalline properties. The results are compared with those for the liquid crystalline compounds 4-(4ʹ-ethoxyphenylazo)phenyl valerate ( EPPV ) and 4,4ʹ-di-n-propoxy-azoxybenzene ( DPAB ).

Molecular Ordering in Non-Liquid Crystalline versus Liquid Crystalline Materials with Special Reference to DADMBP – A Computational Analysis