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- W2808470878 abstract "4-n-propyl-4′-cyanobiphenyl (3CB), a nematic liquid crystal, is a homologue of 4-n-alkoxy-4′-cyanobiphenyl (nCB) liquid crystal series.This homologues series are well known for their electro-optic properties. 4-n-propyl-4′-cyanobiphenyl liquid crystal molecule transforms from crystal to nematic at 67.3⁰C and nematic to isotropic phase at 30.3⁰C. Molecular geometry of 3CB is optimized by both ab-initio HF/6-31G(d,p) and DFT B3LYP/6-31G(d,p) methods using GAMESS software package. Conformational analysis and charge distribution calculation of 3CB molecule have been carried out. The MEP, HOMO and LUMO surfaces have been scanned. Molecular and thermodynamic properties have been examined. Further, vibrational assignment of the molecule has been performed. A comparative computational analysis of the results obtained by ab initio and DFT techniques have been discussed in the light of experimental observations." @default.
- W2808470878 created "2018-06-21" @default.
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- W2808470878 date "2018-01-01" @default.
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- W2808470878 title "Molecular Structure and Vibrational Dynamics Studies of 4-n-propyl-4′-cyanobiphenyl using Ab initio and DFT Methods" @default.
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- W2808470878 doi "https://doi.org/10.1016/j.matpr.2018.05.013" @default.
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