3-Chloro-5-(trifluoromethyl)benzonitrile: Spectroscopic Progression and Evaluation by Density Functional Theory

Abstract

The FT-IR and FT-Raman spectra of 3-chloro-5-(trifluoromethyl)benzonitrile (TFMBN) are analysed using the hybrid correlation approach. Using density functional theory, B3LYP and the 6-311++G(d,p) basis set were utilised to determine the molecular structure, vibrational wavenumbers, infrared intensities, and Raman activities. The computational model's dependability was validated by comparing experimental and theoretical vibrational frequencies. The stability and chemical reactivity of the molecule were confirmed by the FMO orbital analysis, which also measured the energy gap between the HOMO and LUMO. The computed frequencies were also used to determine thermodynamic parameters, including heat capacity, entropies, enthalpy, and their relationships with temperatures.