Open AccessTheoretical investigation on absorption spectral profile of tetrazole liquid crystals: Hexyl, nonyl end groups and solvent effects
Author(s) -
Punyatoya Das,
P. Lakshmi Praveen
Publication year - 2020
Publication title -
iop conference series. materials science and engineering
Language(s) - English
Resource type - Journals
eISSN - 1757-899X
pISSN - 1757-8981
DOI - 10.1088/1757-899x/798/1/012041
Subject(s) - cndo/2 , chemistry , tetrazole , mndo , absorption (acoustics) , solvent , molecule , absorption spectroscopy , computational chemistry , alkyl , reactivity (psychology) , solvent effects , polar , population , organic chemistry , materials science , physics , demography , quantum mechanics , sociology , composite material , medicine , alternative medicine , pathology , astronomy
In this article, a theoretical investigation on absorption spectral profile of tetrazole liquid crystals 4-[(2-alkyl)-2H-tetrazol-5-yl] phenyl 4-alkyloxybenzoates ( n TP m B; 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.