Molecular ordering in a bipolar nematogenic cyanobiphenyl - a computer simulation approach

ISSN： 0141-1594

Source： Phase Transitions: A Multinational Journal, Vol.83, Iss.1, 2010-01, pp. : 37-46

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Abstract

The molecular ordering of 4-(6-hydroxypropyloxy)-4'-cyanobiphenyl (H3CBP), a bipolar nematogen, has been carried out at room temperature (300 K) with respect to translatory and orientational motions. The complete neglect differential overlap (CNDO/2) method has been employed to compute the net atomic charge and atomic dipole moment at each atomic center. The modified Rayleigh-Schrodinger perturbation theory with multicentered-multipole expansion method has been employed to evaluate long-range intermolecular interactions, while a 6-exp potential function has been assumed for short-range interactions. The interaction energy values obtained through these computations were used to calculate the probability of each configuration at room temperature using the Maxwell-Boltzmann formula. On the basis of stacking, in-plane, and terminal interactions energy calculations, all possible geometrical arrangements of the molecular pair have been considered. Further, an attempt has been made to develop a model for liquid crystallinity based on probability of dimer complexes.