UV light sensing and switching applications of dimeric smectic liquid crystals: comparative calculations

Abstract

Two dimeric smectic molecules, namely α-ω-bis (4-n-pentylanilinebenzylidene-4'-oxy) butane (PABO4) and α-ω-bis (4-n-pentylanilinebenzylidene-4'-oxy) pentane (PABO5), have been considered for sensing UV light. The compounds' optimization process has been performed through B3LYP hybrid functional together with basis set 6-31+G (d) using the input parameters from the crystallographer. The absorption of UV analysis of these compounds has been estimated, and the configuration interaction single-level method has been used to analyse the electronic transition features coupled with the calculation of excited states using semi-empirical Hamiltonian ZINDO. The CNDO/S, INDO/S together with CI approaches, has been utilized for comparative evaluation. The spectral-associated parameters have been summarized. The molecules discussed in this manuscript present several features, viz. the absorption range of the molecules that is sensitive to different wavelengths, the usage in flexible devices, offering the prospect for UV sensors. Further, the switching applications have been explored based on the oscillator strength data in various regions of wavelengths.