Theoretical investigation on absorption spectral profile of tetrazole liquid crystals: Hexyl, nonyl end groups and solvent effects

Abstract

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.