A comparative picture of structural and electrochemical properties of fluorinated liquid crystals - a theoretical study

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.