TITLE:
Study of Intermolecular Interactions in Liquid Crystals: Para-butyl-p’-cyano-biphenyl
AUTHORS:
K. K. Dwivedi, M. K. Dwivedi, S. N. Tiwari
KEYWORDS:
Liquid Crystals; Phase Transition; Intermolecular Interactions; GAMESS; Multicentred-Multipole Expansion
JOURNAL NAME:
Journal of Crystallization Process and Technology,
Vol.4 No.1,
January
13,
2014
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.