DFT, FT-IR, FT-Raman and Vibrational Studies of 3-Methoxyphenyl Boronic Acid

The aim of this work is to study the possible stable, geometrical molecular structure, experimental and theoretical FTIR and FT-Raman spectroscopic methods of 3-Methoxyphenyl boronic acid (3MPBA). FT-IR and FT-Raman spectra were recorded in the region of 4000-400 cm(-1) and 40000-50 cm(-1) respectively. The optimized geometric structure and vibrational wavenumbers of the title compound were searched by B3LYP hybrid density functional theory method with 6-311++G (d, p) basis set. The Selected experimental bands were assigned and characterized on the basis of the scaled theoretical wave numbers by their potential energy distribution (PED) of the vibrational modes obtained from VEDA 4 program. Finally, the predicted calculation results were applied to simulated FT-IR and FT-Raman spectra of the title compound, which show agreement with the observed spectra. Whereas, it is observed that, the theoretical frequencies are more than the experimental one for O-H stretching vibration modes of the title molecule.