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|Title:||Theoretical study of molecular ordering in p-n-hexyloxybenzylidene-p-toluidine: A nematic liquid crystal|
|Authors:||Tiwari, S N|
|Keywords:||Nematic;Perturbation;Mesogen;CNDO;Multicentred-multipole;Liquid crystal;Molecular ordering;Anisotropy|
|IPC Code:||C09K 19/10|
|Abstract:||Anisotropy in the pair potential primarily governs the mesomorphic behaviour of the liquid crystalline molecules. The intermolecular interactions between a pair of HBT molecules have been evaluated using modified second order perturbation treatment along with multicentred-multipole expansion technique. An all valence electron method, CNDO/2, has been employed to compute the net atomic charge and corresponding dipole moments located at each atomic centre of the liquid crystal molecule. Using the results of stacking and in-plane interaction energy studies, probability calculations at varied angular and positional configurations in a molecular pair of HBT, have been carried out using Maxwell-Boltzmann formula. An attempt has been made to elucidate the nematogenic behaviour of p-n-hexyloxybenzylidene-p-toluidine (HBT) molecules.|
|Appears in Collections:||IJPAP Vol.45(01) [January 2007]|
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