Abstract
This article is mainly focused on studying the different physical properties of liquid crystalline compounds using density functional theory (DFT) method. The compounds were found to be bent-core calamitic liquid crystals. The theoretical calculation has been used to find the different parameter such as reactivity parameters and structural parameters of these compounds. Dipole moments and Non-Linear Optical (NLO) properties are essential to understanding the physical behaviour of the liquid crystals and also reported in this article. The NLO properties of both the compounds possess a large number of activities which might be useful for NLO based applications. Theoretically, generate a FT-IR spectrum of both compounds helps to analyze the different vibrational modes. Vibrational Energy Distribution Analysis (VEDA), the software was used to interpret the Potential Energy Distribution (PED) function of FT-IR spectra. Detailed vibrational assignments of the wave numbers using VEDA were carried out on the basis of potential energy distribution with good agreements.
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