Investigating spectroscopic properties and density of state of fluorinated dimeric (CB6O.O8) liquid crystal compounds using DFT

This article primarily examines the fluorinated dimer liquid crystal compounds (CB6O.O8) utilizing density functional theory with the 6-31G (d, p) basis set and B3LYP functional. The research examines the influence of fluorine substitutions on benzene rings, specifically their impacts on spectroscopic analyses, including infrared, ultraviolet, and Raman characteristics. Fluorinated compounds are notably significant because of their distinctive anisotropic characteristics. Quantum mechanical DFT simulations highlight the electronic structure and vibrational modes, facilitating the comprehension of molecular interactions and alignment in liquid crystalline phases. Analysis of IR and Raman spectra indicates distinctive vibrational frequencies; the C ≡ N group exhibits sensitivity to fluorine. In compounds 1, 2, 3, and 8, the presence of a fluorine atom on the benzene ring is associated with a greater peak position, whereas compounds 4, 5, and 6, which absence of fluorine, exhibit a comparatively lower peak position value. Conversely, UV-Vis spectra evaluate electronic transitions, absorption maxima, and fluorine influences. The density of states study elucidates the energy band gap. The energy gap of compound 4 is 4.10 eV, which increases when fluorine is adjacent to the oxygen or linkage atom (CH = N), but compound 2 has an energy gap of 2.98 eV when fluorine is distanced from the linkage atom. This clearly demonstrates the influence of fluorine in the benzene of the molecule. Raman spectroscopy study primarily entails vibrational assessment and molecular dynamics of the substances. This research improves comprehension of electrical dynamics and structural characteristics, aiding in the advancement of sophisticated materials for use in optoelectronics, biosensors, display technologies, and drug delivery systems.