Intermolecular Interactions in 4,4′-di-n-propoxy-azoxybenzene. Part I—Theoretical

Abstract

A statistical study of molecular ordering in 4,4′-di-n-propoxyazoxybenzene has been carried out on the basis of intermolecular interaction energy calculations. Modified Rayleigh-Schrodinger perturbation treatment has been employed to evaluate the intermolecular interaction energy. CNDO/2 method has been employed to compute the net atomic charge and atomic dipole components at each atomic centre of the molecule. Probability of occurrence of a particular configuration has been calculated using Max-well-Boltzmann formula. It has been observed that the molecule has a strong preference for stacking through a particular face, while the other configurations such as stacking through the other face, in-plane and terminal interactions show, in general, an aligned structure along its long molecular axis.

Key Words:

• interaction energy
• statistical analysis
• DPAB
• nematogen
• relative probability
• stacking