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Study of Intermolecular Interactions in Liquid Crystals: Para-butyl-p’-cyano-biphenyl
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作者 K. K. Dwivedi M. K. Dwivedi S. N. Tiwari 《Journal of Crystallization Process and Technology》 2014年第1期31-38,共8页
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-mul... 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. 展开更多
关键词 Liquid Crystals Phase Transition INTERMOLECULAR Interactions GAMESS multicentred-multipole Expansion
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