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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.