4-Mercaptophenylboronic acid: Conformation, FT-IR, Raman, OH stretching and theoretical studies

• 4-Mercaptophenylboronic acid was investigated experimentally and theoretically.
• The dimer was investigated for intermolecular hydrogen bonding.
• The OH stretch vibrational spectra of 4-mpba and analogues of the compound was determined.
• The BLYP functional performs better than the popular B3LYP functional to explain hydrogen bonding in the dimer.

4-Mercaptophenylboronic acid (4-mpba, C6H7BO2S) was investigated experimentally by vibrational spectroscopy. The molecular structure and spectroscopic parameters were studied by computational methods. The molecular dimer was investigated for intermolecular hydrogen bonding. Potential energy distribution analysis of normal modes was performed to identify characteristic frequencies. The present work provides a simple physical picture of the OH stretch vibrational spectra of 4-mpba and analogues of the compound studied. When the different computational methods are compared, there is a strong evidence of the better performance of the BLYP functional than the popular B3LYP functional to describe hydrogen bonding in the dimer. The findings of this research work should be useful to experimentalists in their quests for functionalised 4-mpba derivatives.

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