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Theoretical study of molecular ordering in p-n-hexyloxybenzylidene-p-toluidine: A nematic liquid crystal

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Title Theoretical study of molecular ordering in p-n-hexyloxybenzylidene-p-toluidine: A nematic liquid crystal
 
Creator Tiwari, S N
Mishra, M
Shukla, R
 
Subject Nematic
Perturbation
Mesogen
CNDO
Multicentred-multipole
Liquid crystal
Molecular ordering
Anisotropy
 
Description 83-88
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.
 
Date 2008-10-22T09:00:54Z
2008-10-22T09:00:54Z
2007-01
 
Type Article
 
Identifier 0019-5596
http://hdl.handle.net/123456789/2285
 
Language en_US
 
Relation C09K 19/10
 
Publisher CSIR
 
Source IJPAP Vol.45(1) [January 2007]