Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1590712 | Progress in Crystal Growth and Characterization of Materials | 2006 | 11 Pages |
Abstract
Mesomorphism is primarily governed by the nature and strength of molecular interactions acting between sides, planes and ends of a pair of liquid crystal molecules. In view of this fact, intermolecular interactions between a pair of molecules of a nematic liquid crystal namely, p-ethoxybenzylidene-p-n-butylaniline (EBBA) have been evaluated using Rayleigh-Schrodinger second order perturbation theory along with multicentred-multipole expansion technique. An all valence electron method, CNDO/2 has been employed to compute net atomic charge and corresponding dipole components located at each atomic centre of the 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 EBBA have been carried out using Maxwell-Boltzmann formula. Results have been used to elucidate the liquid crystalline behaviour of the EBBA molecule.
Related Topics
Physical Sciences and Engineering
Materials Science
Materials Science (General)
Authors
M. Mishra, M.K. Dwivedi, R. Shukla, S.N. Tiwari,