D. P. Ojha, D. Kumar, V.G.K.M. Pisipati: Odd-Even Effects in Homologous Series of 4-Cyano-4’-Alkylbiphenyls (nCB): Role of Anisotropic Pair Potential

Crystal Research and Technology

Cryst. Res. Technol. 37 (2002) 881 - Abstract -

D. P. Ojha, D. Kumar, V.G.K.M. Pisipati

Centre for Liquid Crystal Research and Education (CLCRE), Faculty of Physical Sciences, Nagarjuna University, Nagarjuna Nagar (A.P.)-522 510, India

Odd-Even Effects in Homologous Series of 4-Cyano-4’-Alkylbiphenyls (nCB): Role of Anisotropic Pair Potential

A quantum mechanical analysis has been carried out to determine the association energy of five homologous of 4-Cyano-4’-Alkylbiphenyls series with alkyl group: propyl (3CB); butyl (4CB); pentyl (5CB); hexyl (6CB); hepty (7CB) using Rayleigh-Schrodinger perturbation method for different nearest neighbour configurations of interacting pairs. The net atomic charges and dipoles have been computed using the CNDO/2 method. The complete association energy with all its components has been reported. An attempt has been made to explain the odd-even effects at the molecular level on the basis of these results.

Keywords: mesogens, odd-even effects, pair potential, computer simulation

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