| | 1 | Author
| Prasad Durga, B. Ojha, V.G K M Raja Rajeswari, Pisipati | Requires cookie* | | | Title
| Molecular Ordering of a Nematic Liquid Crystal in a Dielectric Medium  | | | | Abstract
| A computational analysis of the molecular ordering of 4-(4'-ethoxyphenylazo) phenyl hexanoate (EPPH) has ben carried out on the basis of intermolecular interaction energy calculations. The CNDO/2 method has been employed to evaluate the net atomic charge ad atomic dipole moment components at each atomic centre of the molecule. A modified Rayleigh-Schrödinger perturbation theory alongwith a multicentered-multipole expansion method has been employed to evaluate long-range intermolecular interactions, while a "6-exp" potential function has been assumed for short-range interactions, and cor-responding probabilities have been calculated in a dielectric medium (benzene) using the Maxwell-Boltzmann formula. Further, the flexibility of various configurations has been studied in terms of vari-ations of the probability due to departure from the most probable configuration. All possible geometri-cal arrangements between molecular pairs have been considered during stacking, in-plane and terminal interactions, and the most favourable configuration of the paring has been obtained. It has been observed that in a dielectric medium the probabilities are redistributed and there is a considerable rise in the prob-ability of interactions although the order of preference remains the same. An attempt has been made to explain the nematogenic behaviour of liquid crystals and thereby develop a molecular model for liquid crystallinity. Results have been discussed in the light of those obtained for other nematogens like EPPV [4-(4'-ethoxyphenylazo) phenyl valerate] and DPAB [4-4'-di-n-propoxy-azoxybenzene], | | | |
Reference
| Z. Naturforsch. 55a, 929—935 (2000); received November 3 2000 | | | |
Published
| 2000 | | | |
Keywords
| CNDO/2 Method, Intermolecular Interactions, Statistical Analysis, Computer Simulation | | | |
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| default:Reihe_A/55/ZNA-2000-55a-0929.pdf | | | | Identifier
| ZNA-2000-55a-0929 | | | | Volume
| 55 | |
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