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2017 | 132 | 4 | 1383-1386
Article title

A Comparative Picture of Structural and Electrochemical Properties of Fluorinated Liquid Crystals - a Theoretical Study

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EN
Abstracts
EN
A comparative picture of structural and electrochemical properties of fluorinated liquid crystals viz. p-phenylene-4-methoxybenzoate-4-trifluoromethylbenzoate (FLUORO1), and 4-propyloxyphenyl-4-(4-trifluoromethyl benzoyloxy) benzoate (FLUORO2) have been studied. The structure of liquid crystals have been optimized by the density functional B3LYP with 6-31 + G(d) basis set using crystallographic geometry as input. Molecular charge distribution, and phase stability of these molecules have been analyzed based on the Mulliken, and Loewdin population analysis. The electronic absorption spectra of molecules have been simulated by employing the density functional theory method. The effects of substituted groups on electrochemical properties such as highly occupied molecular orbital, lowly unoccupied molecular orbital energies, and energy gap (E_{g}) have been investigated. It has been observed that substitution of additional alkyl groups leads to prominent decrement in electrochemical properties.
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Year
Volume
132
Issue
4
Pages
1383-1386
Physical description
Dates
published
2017-10
received
2017-03-24
(unknown)
2017-07-05
Contributors
author
  • School of Physics, Sambalpur University, Jyoti Vihar-768 019, Sambalpur, Odisha, India
author
  • School of Physics, Sambalpur University, Jyoti Vihar-768 019, Sambalpur, Odisha, India
References
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Document Type
Publication order reference
Identifiers
YADDA identifier
bwmeta1.element.bwnjournal-article-appv132n4p30kz
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