Observation of new mesophases and detailed QM analysis of terephthalylidene-bis-[4-n-decylaniline] liquid crystal molecule

The study presents a quantum mechanical (QM) analysis of terephthalylidene-bis-[4-n-decylaniline] (TBDA) liquid crystal molecule by the method of first principle. The mesomorphic studies are performed using a polarizing optical microscope, Structural characterization of the material is performed by IR spectroscopy, and geometry optimization, thermochemistry, atomic charge distribution, frontier orbital analysis, population analysis, total electron density mapping, and nonlinear optical analysis are performed in detail at DFT/B3LYP level of theory. The studies provide a clear understanding of molecular dynamics, charge dynamics, and nonlinear effects for TBDA. (C) 2022 Elsevier B.V. All rights reserved.