2014
DOI: 10.1080/15421406.2013.857575
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Order–Disorder Phenomenon of Nematogens at Molecular Level—A Computational Approach

Abstract: The phase behavior of nematogenic p-n-Alkoxy cinamic acids (nOCAC) with alkyl chain carbon atoms (n = 2,4) has been reported with respect to the translational and orientational motions. The atomic net charge and dipole moment components at each atomic center have been evaluated using the complete neglect differential overlap (CNDO/2) method. The modified Rayleigh-Schrodinger Perturbation theory with the multicentered-multipole expansion method has been employed to evaluate the long-range interactions, and a "6… Show more

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