Spectroscopic, quantum chemical calculations, and molecular docking analysis of 3-Chlorophenyl boronic acid

Abstract

This work presents the characterization of 3-Chlorophenyl boronic acid by quantum chemical calculations and spectral techniques. The spectroscopic properties were investigated by Fourier transform infrared, Fourier transform Raman, and ultra violet visible techniques. The experimental infrared and Raman spectra were obtained in the region 4000–400cm−1 and 4000 − 100 cm−1, respectively. The optimized molecular geometry, the vibrational wavenumbers, the infrared intensities, and Raman scattering were calculated using density functional theory. The calculated highest occupied molecular orbital and lowest unoccupied molecular orbital with frontier orbital gap were presented is 5.768 eV. To study donor and acceptor interactions, natural bond orbital analysis was performed with large stabilization energy of the 172.12, 192.56 kcal/mol. Molecular electrostatic potential was calculated for the title compound to predict the reactive sites for electrophilic attract at O8 and O9. Nonlinear optical behavior in terms of the first-order hyperpolarizability and dipole moment 1.6258 D and it was higher than that of Urea were calculated. Molecular docking was carried out with different proteins using the PatchDock method show that the molecule has inhibitory activity against these receptors