In this article, a theoretical investigation on absorption spectral profile of tetrazole liquid crystals 4-[(2-alkyl)-2H-tetrazol-5-yl] phenyl 4-alkyloxybenzoates (nTPmB; with n=m=6, 9) has been carried out. The hexyl, nonyl, and solvent (DMSO) effects on absorption spectral profiles have been investigated using the CNDO/S, and INDO/S methods. Population analysis of these molecules in the gaseous state has been performed by generalized atomic polar tensor (GAPT) charge distribution scheme for AM1, PM3, MNDO, CNDO/S, and INDO/S methods. The observed π→π*, and n→π* electronic transitions have been reported. The hexyl, nonyl end groups and solvent effects on absorption profiles have been discussed to analyse the photo stability of the molecules. Further, a through comparative analysis of reactivity descriptors has been made. The reported data may offer an insight in determining the end use of compounds.
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.
Graphical abstract
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