Theoretical studies and temperature-dependent Raman spectroscopy of Schiff's bases 5O.12 liquid crystalline compound

Abstract

Comparative Raman spectra and different physical properties of 5O.12 liquid crystal compound using density functional theory is studied in this article. The molecular structure of 5O.12 liquid crystal has been optimized by using density functional theory (DFT). The Raman spectroscopy examination is critical for observing the properties and behavior of liquid crystals. 5O.12 is a Schiff-based with several liquid crystalline phases, including Nematic, Smectic A, and Smectic B. The phases of the liquid crystal vary as the temperature changes, providing essential information about the liquid crystal's molecular arrangement. The density functional theory with standard basis set 6–31 G (d, p) paired with B3LYP functional is used to study the theoretical Raman spectra and various physical properties. Theoretical details of Raman spectra give excellent agreement with experimental results. Experimental Raman spectra were examined with temperature in all of the observed phases in this article. Comparative Raman studies at different temperatures help in understanding thermodynamic and structural behavior of molecular systems. Peak positions and line width are investigated further as temperature varies, yielding precise and significant information about the molecule's ordering and behaviour. DFT is used to do research on different physical properties like HOMO LUMO, relative energy gaps and various thermochemical properties such as entropy, heat capacity, thermal energy. These characteristics give an understanding of the stability of molecules, as well as the optical properties and structure of liquid crystalline compounds.