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Indian Journal of Pure & Applied Physics (IJPAP) >
IJPAP Vol.45 [2007] >
IJPAP Vol.45(01) [January 2007] >
| 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 |
| Source: | IJPAP Vol.45(01) [January 2007]
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