Theoretical investigation of nonlinear optical and vibrational properties of two liquid crystalline compounds

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.