A comparative DFT analysis of chiral laterally semi-fluorinated liquid crystals

Abstract

Abstract Liquid crystalline materials have the property to flow like a liquid while maintaining their molecular order. They are valuable material for technological integration. In this work, we have investigated a chiral semi-fluorinated liquid crystal material with the chemical structure C21H17F2NCS in two distinct laterally fluorine-substituted configurations. Employing density functional theory computations, we undertake a comprehensive comparative analysis of both configurations, assessing their charge dynamics, electrical characteristics, thermochemical properties, and nonlinear attributes. Intriguingly, the configuration featuring fluorine substitution on adjacent benzene rings exhibits remarkably superior properties in contrast to its counterpart, where fluorine is substituted on the same benzene ring. This research underscores the significance of structural nuances in elucidating the enhanced performance of liquid crystalline materials.