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Study of Intermolecular Interactions in Liquid Crystals: Para-butyl-p’-cyano-biphenyl
Department of Physics, D.D.U. Gorakhpur University, Gorakhpur, India.
Department of Physics, D.D.U. Gorakhpur University, Gorakhpur, India.
Department of Physics, D.D.U. Gorakhpur University, Gorakhpur, India.
- 1 Department of Physics, D.D.U. Gorakhpur University, Gorakhpur, India.
- 2 Department of Physics, D.D.U. Gorakhpur University, Gorakhpur, India.
- 3 Department of Physics, D.D.U. Gorakhpur University, Gorakhpur, India.
Journal of Crystallization Process and Technology·Volume 04 (2014)·Pages 31–38·Published 2 January 2014·DOI10.4236/jcpt.2014.41005
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Abstract
Various characteristic s of mesomorphism can be explained using intermolecular interactions between a pair of liquid crystalline molecules. The intermolecular interactions have been calculated considering multipole-multi centere 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.
KeywordsLiquid CrystalsPhase TransitionIntermolecular InteractionsGAMESSMulticentred-Multipole Expansion
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