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- W2034504006 abstract "The conformational behavior and influence of organic solvents on a nematogen, 4’-n-alkyl-4-cyanobiphenyl, with strong polar group propyl (3CB) that is of commercial and application interest has been studied 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-exp.” potential function has been assumed for the short-range interactions. The minimum energy configurations obtained during the different modes of interactions have been taken as input to calculate the configurational probability using the Maxwell–Boltzmann formula in nonpolar organic solvents, i.e., carbon tetrachloride (CCl4), and chloroform (CHCl3) at room temperature 300 K. It has been observed that the molecules..." @default.
- W2034504006 created "2016-06-24" @default.
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- W2034504006 date "2014-04-13" @default.
- W2034504006 modified "2023-09-26" @default.
- W2034504006 title "Conformational Behavior and Influence of Organic Solvents on a Strong Polar Group Nematogen at Room Temperature—A Computational Model" @default.
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- W2034504006 doi "https://doi.org/10.1080/15421406.2013.867227" @default.
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