Impact of fluorine substitution on benzene ring in two fluorinated liquid crystal compounds: a comprehensive analysis using TG-DTA, FT-IR, UV, and PED techniques

The main objective in this article is to examine the impact of the fluorine atom on the benzene ring in two liquid crystal compounds that have undergone fluorination. Given that fluorine is a highly electronegative element, it improves the physical properties of liquid crystal compounds. The characteristics of the mentioned compounds have been investigated using FT-IR, UV–Vis, thermogravimetry differential thermal analysis (TG-DTA), and the potential energy distribution function of IR spectra. The ambient comparative theoretical and experimental analysis of the two substances, two different basis sets is carried out using DFT. With the basis sets 6-311 + G (d, p) and 6-31 + G (d, p), the TD-DFT/B3LYP approach was used for describing the theoretical UV–Vis spectra of these compounds. Based on experimental and theoretical investigation, both molecules show high compatibility with both the basis sets. The PED (potential energy distribution) function exhibits good agreement when detailed vibrational allocations are made using VEDA (Vibrational energy distribution analysis) software. This enhances comprehension of the diverse dynamical properties and more research into the numerous optical and electrical applications of liquid crystals. The FT-IR and UV–Vis spectra of both compounds are helpful in evaluating various vibrational modes and spectral properties.