A Comparison of Pair Potential for Some Polar and Non-Polar Mesogenic Molecules

Abstract

Asymmetry of pair potential plays a crucial role in the formation of mesophases in molecular systems. Variation of such asymmetry is closely related to the constituents of the molecules as well as their positions. To investigate the asymmetry as well as its effect on molecular behavior, a few polar biphenyl and non-polar 2,5 disubstituted pyridine derivatives have been chosen. The intermolecular interaction energy between a pair of molecules has been calculated with the help of a standard method as prescribed by Claverie (Claverie, P. (1978). Elaborations of approximate formulas for interactions between large molecules: Applications in organic chemistry. In: B. Pullman (Eds.), Inter Molecular Interactions from Diatomic to Biopolymers, J. Wiley & Sons Ltd.: Hoboken, NJ, 217–226.). Molecular geometry of all the selected systems was fully optimized without any constraint, and the net atomic charge and the dipole moment on each atomic center was calculated using the Gaussian03 program with density functional B3LYP method using 6-31G** as the basis set. The dispersion and the short range repulsion energy terms have been calculated using semiempirical Kitaigorodskii's “6-exp” formula. An attempt has been made to explain the phase sequences on the basis of the ratios of various interaction energy terms.

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Keywords:

• Gaussian03
• intermolecular interaction
• mesophases
• multicenter-multipole

Acknowledgment

The authors are thankful to the Department of Science & Technology for providing the computational facilities under DST-FIST Grant No SR/FST/PSI/087/204.