Computational Investigation of Reactivity Parameters, UV-Vis and IR Spectra, NLO Properties, and Temperature-Dependent Thermodynamic Characteristics of Schiff-Based Interdigitated 5O.m (m=14,16) Liquid Crystalline Compounds: A DFT Analysis

TL;DR

This study employs DFT and TD-DFT methods to analyze the structural, optical, vibrational, and thermodynamic properties of Schiff-based liquid crystalline compounds, revealing their potential for advanced optical applications and phase transition insights.

Contribution

It provides a comprehensive DFT-based analysis of higher homologs 5O.m liquid crystals, including UV-Vis, IR spectra, NLO, and thermodynamic properties, which was not previously explored in detail.

Findings

Lower HOMO-LUMO gaps (~4.17 eV) indicate high optical activity.

Excellent agreement between simulated and experimental spectra.

Thermodynamic analysis reveals phase transition temperatures.

Abstract

The article studies the different physical, vibrational, nonlinear optical, and thermodynamical properties of higher homologs 5O.m (m = 14,16) liquid crystalline compounds using density functional theory. The optimized structure of 5O.m (m= 14,16) liquid crystals was obtained by using density functional theory (DFT) with B3LYP functional and standard basis set 6-31G (d, p). The Infrared spectra (IR), various physical properties such as HOMO-LUMO, nonlinear optical properties (NLO), reactivity parameters, relative energy gaps, and electrostatic potential function are computed and analyzed using the optimized structure of 5O liquid crystal. The time-dependent density functional theory (TD-DFT) has been used to analyze and obtain UV-Vis spectra for both LC compounds. It is observed that the 5O.m (m=14,16) liquid crystals are showing the lower value of HOMO-LUMO energy gaps as 4.17ev which resulted in some highly fascinating optical and physical properties. Using DFT excellent agreement is observed between all spectrum patterns and the simulated UV-Vis and IR spectra. This article, however, also discussed temperature-dependent thermodynamical properties such as zero-point vibrational energy (ZPVE), total thermal energy, total specific heat capacity, rotational constants, and total entropy which enable us to understand the phase transition behavior and specific transition temperatures of different phases