Study of Intermolecular Interactions in Liquid Crystals: Para-butyl-p’-cyano-biphenyl

K. K. Dwivedi, M. K. Dwivedi, S. N. Tiwari

Department of Physics, D.D.U. Gorakhpur University, Gorakhpur, India..

DOI: 10.4236/jcpt.2014.41005                

Abstract

Various characteristics of mesomorphism can be explained using intermolecular interactions between a pair of liquid crystalline molecules. The intermolecular interactions have been calculated considering multipole-multicentere expansion method and modified by second order perturbation treatments. For calculation of multipole i.e. charge, dipole, etc. at each atomic center of molecules, para-butyl-p’-cyano-biphenyl, GAMESS, an ab initio program, with 6-31G^* basis set has been used. The stacking, in-plane and terminal interaction energies explain the liquid crystalline behaviour of the system.

Keywords

Liquid Crystals; Phase Transition; Intermolecular Interactions; GAMESS; Multicentred-Multipole Expansion

Conflicts of Interest

The authors declare no conflicts of interest.

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