Abstract
Employing density functional theory, electronic, electro-optical, and NLO properties of some fluorinated NCS terphenyl and fluorinated terphenyl liquid crystals have been investigated in the presence of static electric field. Two DFT functionals, in this study, includes M06-2X and ωB97XD combined with 6–311 + G(d,p) basis set have been used. All the computations have been performed on Gaussian 16 W program and visualized on GaussView6.0. A comparative analysis of computational outcomes has been done in order to forecast mesogens’ improved electronic characteristics, global descriptors, NLO and UV–vis spectra. All of the chosen LC molecules exhibit properties that make them suitable materials for NLO applications.
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