DFT, FT-IR, FT-Raman and vibrational studies of 3-methoxyphenyl boronic acid

• Main Authors: Patil, N. R., Hiremath, Sudhir M., Hiremath, C. S.
• Format: Conference Proceeding
• Language: English
• ISSN: 0094-243X; 1551-7616
• DOI: 10.1063/1.5033201

The aim of this work is to study the possible stable, geometrical molecular structure, experimental and theoretical FT-IR 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 Selectedexperimentalbandswereassignedandcharacterizedonthebasisofthescaledtheoreticalwavenumbersby 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.