A computational Analysis has been carried out to determine the configurational preference of a pair of a nematogen, 4,4’-azodiphenetole (C₂H₅-O-C₆H₄-N=N-C₆H₄-O-C₂H₅) [AZO] molecules with respect to translatory and orientational motions. The CNDO/2 method has been employed to compute the atomic charge and atomic dipole at each atomic centre. Configurational energy has been computed using modified Rayleigh-Schrodinger perturbation method. The interaction energy values obtained through these computations were used to calculate the probability of each configuration at phase transition temperature using Maxwell-Boltzmann formula. Further, the flexibility of various configurations has been studied in terms of variation of probability due to small departures from the most probable configuration. Molecular parameters like total energy, binding energy and total dipole moment have been given. Results have been discussed in the light of experimental as well as other theoretical observations.

Keywords: nematogen, CNDO/2 method, interaction energy, multicentered-multipole, quantum chemistry, computer simulations

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