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Title: Theoretical study of molecular ordering in p-n-hexyloxybenzylidene-p-toluidine: A nematic liquid crystal
Authors: Tiwari, S N
Mishra, M
Shukla, R
Keywords: Nematic;Perturbation;Mesogen;CNDO;Multicentred-multipole;Liquid crystal;Molecular ordering;Anisotropy
Issue Date: Jan-2007
Publisher: CSIR
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.
Page(s): 83-88
ISSN: 0019-5596
Appears in Collections:IJPAP Vol.45(01) [January 2007]

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