Molecular structural, spectroscopic (ft-ir, ft-raman and uv–vis) studies on the 3-(4-fluorobenzoyl) propionic acid by dft calculations

In the present study, the molecular structure, vibrational and electronic analyses of 3-(4-fluorobenzoyl) propionic acid (34FBPA, C10H9FO3) were presented using experimental techniques (FT-IR, FT-Raman and UV-VIS) and density functional theory (DFT) employing B3LYP exchange correlation with the 6-31G(d)basis set. FT-IR and FT-Raman spectra were recorded in the regions of 4000–400 cm−1 and 4000–100 cm−1, respectively. The UV–VIS absorption spectra of the compound that dissolved in ethanol and water solution were recorded in the range of 190–400 nm. The lower value in the highest occupied molecular orbital (HOMO) and lowest unoccupied orbital (LUMO) energy gap explains the eventual charge transfer interactions taking place within the molecule. The UV-VIS spectral analysis of 34FBPA has been calculated by theoretically in order to understand the electronic transitions of the compound, time-dependent DFT (TD-DFT) calculations on electronic absorption spectra in solvents (water and ethanol) were performed. The calculated frontier orbital energies (FMO), molecular electrostatic potential (MEP), absorption wavelengths (), oscillator strengths (f) and excitation energies (E) for solvent are also illustrated. Thermodynamic properties (heat capacity, entropy and enthalpy) of the title compound at different temperatures were calculated. Finally, the calculation results were compared with measured infrared and Raman spectra of the title compound which show good agreement with the observed spectra.