Abstract
The primary objective of this article is to investigate the different physical properties of N (p-n alkyloxy benzylidene) p-n alkyl aniline liquid crystalline compound using a quantum mechanical computational method. The identified compound is used to determine the calamitic liquid crystal behavior and is classified within the nO.m family. The optimized structure of the molecule has been obtained using the DFT technique and the functional B3LYP/6-311G++(d,p) and 6-31G++(d,p) basis sets. Using this optimized structure, different reactivity, NLO, vibrational and thermodynamic parameters were calculated and analyzed. It was observed that the compound is showing a lower HOMO-LUMO energy gap value of 4.14 eV (for B3LYP/6-311G++(d,p)) and 4.11 eV (for B3LYP/6-311G++(d,p)), as a result it is easily polarizable. TD- DFT technique has been used to obtain and analyze the UV–Vis spectra. Vibrational Energy Distribution Analysis (VEDA) software was used to perform the Potential Energy Distribution (PED) function of FT-IR and Raman spectra.
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