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

• 作者: K. K. Dwivedi M. K. Dwivedi S. N. Tiwari
• 来源期刊: 结晶过程及技术期刊(英文)
• 学科: 化学
• 关键词: Liquid Crystals Phase Transition INTERMOLECULAR Interactions GAMESS Multicentred-Multipole Expansion
• 年，卷（期）: 2014,（1）
• 页码范围: 31-38
• 页数: 8页
• 分类号: O6

摘要

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.