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

PARLAK C., Ramasami P., Tursun M., Rhyman L., Kaya M. F., Atar N., ...More

Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, vol.144, pp.131-138, 2015 (SCI-Expanded) identifier identifier identifier

  • Publication Type: Article / Article
  • Volume: 144
  • Publication Date: 2015
  • Doi Number: 10.1016/j.saa.2015.02.040
  • Journal Name: Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.131-138
  • Keywords: 4-Mercaptophenylboronic acid, Hydrogen bonded dimer, Vibrational spectra, DFT, PHENYLBORONIC ACID, SELECTIVE ENRICHMENT, MOLECULAR-STRUCTURE, GOLD NANOPARTICLES, FACILE SYNTHESIS, GLYCOPEPTIDES
  • Anadolu University Affiliated: Yes

Abstract

© 2015 Elsevier B.V.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.