V-Shaped Liquid Crystal: Structural Variation on Phase Transition

Bent-core liquid crystals are renowned for their remarkable optical and ferro-electrical properties, making them highly sought after for various applications. However, to harness their full potential, a thorough understanding of their structural mechanisms and fluctuations during phase transitions is imperative. In this study, we conducted an in-depth analysis of the structural conformation of a V-shaped liquid crystal, specifically (E) 1,2-phenylene bis[4-((E)-(4-pentyloxy chloro phenyl) diazenyl) benzoate], referred to as V1, utilizing density functional theory (DFT) calculations at the B3LYP/6-311G(d,p) level. Geometry optimization and frequency calculations of the most stable conformers were performed at the same theoretical level. Our investigation into the mesomorphic behavior of V1 unveiled two enantiotropic phase transitions: Isotropic (Iso) → Nematic (N) → Smectic A (SmA) → Crystalline (Cry), with decreasing temperature. To elucidate the molecular alterations of V1 at the microscopic level, Fourier Transform Infrared (FT-IR) and Fourier Transform Raman (FT-Raman) spectra were recorded across various temperature ranges. Remarkably, the simulated vibrational spectra exhibited a striking resemblance to the experimentally observed vibrational spectra at room temperature, validating the accuracy of our computational approach. These findings hold immense promise for advancing further research and facilitating the development of novel applications leveraging the unique properties of bent-core liquid crystals.