DFT calculations and experimental FT-IR, FT-Raman, NMR, UV–Vis spectral studies of 3-fluorophenylboronic acid

• Monomeric conformations and dimeric structure of 3-fluorophenylboronic acid were investigated.
• The compound was characterized by FT-IR, FT-Raman, NMR and UV spectroscopies.
• The vibrational frequencies, chemical shifts and electronic absorption wavelengths were calculated by DFT.

The spectroscopic (FT-IR, FT-Raman, 1H and 13C NMR, UV–Vis), structural, electronic and thermodynamical properties of 3-fluorophenylboronic acid (C6H4FB(OH)2), 3FPBA) were submitted by using both experimental techniques and theoretical methods (quantum chemical calculations) in this work. The experimental infrared and Raman spectra were obtained in the region 4000–400 cm−1 and 3500–10 cm−1, respectively. The equilibrium geometry and vibrational spectra were calculated by using DFT (B3LYP) with 6-311++G(d,p) basis set. The vibrational wavenumbers were also corrected with scale factor to take better results for the calculated data. The total energy distributions (TED) of the vibrational modes were performed for the assignments of the title molecule by using scaled quantum mechanics (SQM) method. The NMR chemical shifts (1H and 13C) were recorded in DMSO solution. The 1H and 13C NMR spectra were computed by using the gauge-invariant atomic orbital (GIAO) method, showing a good agreement with the experimental ones. The last one UV–Vis absorption spectra were analyzed in two solvents (ethanol and water), saved in the range of 200–400 nm. In addition these, HOMO and LUMO energies, the excitation energies, density of states (DOS) diagrams, thermodynamical properties and molecular electrostatic potential surface (MEPs) were presented. Nonlinear optical (NLO) properties and thermodynamic features were performed. The experimental results are combined with the theoretical calculations using DFT calculations to fortification of the paper. At the end of this work, the results were proved our paper had been indispensable for the literature backing.

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