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Zeitschrift für Naturforschung A

A Journal of Physical Sciences

Editor-in-Chief: Holthaus, Martin

Editorial Board: Fetecau, Corina / Kiefer, Claus

IMPACT FACTOR 2016: 1.432

CiteScore 2017: 1.30

SCImago Journal Rank (SJR) 2017: 0.403
Source Normalized Impact per Paper (SNIP) 2017: 0.632

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Volume 55, Issue 11-12


Molecular Ordering in Liquid Crystalline EMBAC. A Quantum Mechanical Study

Durga Prasad Ojha
  • Centre for Liquid Crystal Research and Education (CLCRE), Faculty of Physical Sciences, Nagarjuna University, Nagarjuna Nagar (A.P.) - 522 510, India
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Published Online: 2014-06-02 | DOI: https://doi.org/10.1515/zna-2000-11-1217


Molecular ordering in a liquid crystal, ethyl 4-(4'-methoxybenzylidene amino) cinnamate (EMBAC) has been studied by intermolecular interaction energy calculations. The CNDO/2 method has been employed to compute the atomic charge and atomic dipole at each atomic centre. The modified Rayleigh-Schrödinger perturbation theory along with the multicentered-multipole expansion method have been employed to evaluate the long-range intermolecular interactions, while a '6-exp' potential function has been assumed for the short-range interactions. On the basis of stacking, in-plane, and terminal interaction energy calculations all possible geometrical arrangements of a molecular pair have been considered, and the most favourable configuration of the pair has been obtained. Molecular parameters like total energy, binding energy and total dipole moment have been given. Results are discussed in the light of those obtained for the nematogens 4-(4'-ethoxyphenylazo) phenyl valerate (EPPV) and 4,4'-di-n-propoxy-azoxybenzene (DPAB). An attempt is made to explain the liquid crystalline behavior of these liquid crystals and thereby develop a molecular model for liquid crystallinity.

: Liquid Crystal; Multicentered-multipole; CNDO/2 Method; Intermolecular Interactions; EMBAC

About the article

Received: 2000-09-28

Published Online: 2014-06-02

Published in Print: 2000-12-01

Citation Information: Zeitschrift für Naturforschung A, Volume 55, Issue 11-12, Pages 923–928, ISSN (Online) 1865-7109, ISSN (Print) 0932-0784, DOI: https://doi.org/10.1515/zna-2000-11-1217.

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© 1946 – 2014: Verlag der Zeitschrift für Naturforschung. This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 3.0 License. BY-NC-ND 3.0

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