A study of three fluorinated terphenyl core liquid crystals: thermodynamical, electrical, NLO and vibrational analysis

Abstract

This article reports the physical properties of three calamitic liquid crystalline compounds abbreviated as, 23TPC, 3TPC and 33TPC having terphenyl cores. All three compounds are fluorinated at different positions of the different benzene rings. Density functional theory (DFT)/B3LYP with 6–311G+(d, p) basis set is used for the theoretical calculations. DFT calculations are utilized to determine various parameters, including thermodynamic properties, reactivity, structural attributes, dipole moments and NLO properties. The parameters related to NLO properties for all compounds exhibit significantly higher values, suggesting potential utility in NLO-based applications. Electrostatic potential and atomic polar tensor provided a good idea about how the electric charge distribution changes with change in fluorine substitution. HOMO-LUMO and reactivity reveal that compounds in which the fluorine atom is located at a greater distance from the carbonate group, have greater potential for application. Experimental and DFT calculated IR spectra for three compounds are compared and analyzed for their vibrational modes, they are found in a good agreement with each other.