Photovoltaic performance of 4-Cyano-3-fluorobenzaldehyde: spectroscopic (FT-IR, 1H and 13C-NMR, FT-Raman, and UV–vis.) and DFT studies

The FT-Raman and FT-IR wavelengths of 4-Cyano-3-fluorobenzaldehyde (4C3FB) have been taken in the areas 3500–500 cm⁻¹. These spectra were obtained by analyzing the chemical structure of the compound. In addition, the optimum molecular geometry, conformational evaluation, the full vibrational assignment and analysis of the basic modes, the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) levels of energy, their molecular electrostatic potential (MEP), NBO (natural bond orbital) analyses, the ¹H and ¹³C NMR (both in gas phase and in DMSO solvent) chemical shift standards, and the UV–vis. spectra of the 4C3FB at the B3LYP combined with 6-311++G(d,p) fundamental set of the density functional theory (DFT) have been conducted as well. Furthermore, verified comparisons between experimental and calculated data were also presented. A vacant region of 4.851 eV and HOMO and LUMO energies of − 7.937 and − 3.086 eV are present. By taking into consideration the parameters of photovoltaic cells of 4C3FB, it was also possible to determine the open-circuit voltage, the transition density matrix, the light-harvesting efficiency, density of state calculations, the driving force, and the binding energy. The 4C3FB that was found to be of interest was further examined at the B3LYP combined with 6-311++G(d,p) fundamental set in terms of hole, electron, and total reorganization energy.