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

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.