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

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.