Electric field stimulation on electronic, electro-optical and non-linear optical properties of some fluoro-isothiocyanate and fluorinated alkyl terphenyl liquid crystals: A comparative DFT approach

• Published in: Journal of molecular liquids 2024-12, Vol.416, p.126452, Article 126452
• Main Authors: Tiwari, Sugriva Nath, Chauhan, Madan Singh, Tiwari, Gargi, Sharma, Dipendra
• Format: Article
• Language: English
• Subjects: DFT; Global reactivity; NCS LCs; NLO
• ISSN: 0167-7322
• DOI: 10.1016/j.molliq.2024.126452

•Fluorination enhances electron-donating and electron-accepting capabilities of NCS terphenyl and alkyl terphenyl LCs.•In external electric field, fluorinated NCS terphenyl and alkyl terphenyl LCs exhibit improved NLO properties, qualifying them for NLO device applications.•Electric field influences absorption of UV and visible radiation by fluorinated NCS terphenyl and alkyl terphenyl LCs. 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 16W program and visualized on GaussView 6.0. A comparative analysis of computational outcomes has been done in order to forecast mesogens’ improved electronic characteristics, global descriptors, NLO properties and UV–vis spectra. All of the chosen LC molecules exhibit properties that make them suitable materials for NLO applications.