Parlak Cemal, Ramasami Ponnadurai, Tursun Mahir, Rhyman Lydia, Kaya Mehmet Fatih, Atar Necip, Alver Özgür, Şenyel Mustafa
Department of Physics, Dumlupinar University, Kütahya 43100, Turkey.
Computational Chemistry Group, Department of Chemistry, Faculty of Science, University of Mauritius, Réduit 80837, Mauritius.
Spectrochim Acta A Mol Biomol Spectrosc. 2015 Jun 5;144:131-8. doi: 10.1016/j.saa.2015.02.040. Epub 2015 Feb 14.
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.
