title: 4-Mercaptophenylboronic acid: conformation, FT-IR, Raman, OH stretching and theoretical studies.
abstract: 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.
authors.affiliation: Department of Physics, Dumlupinar University, Kütahya 43100, Turkey.
authors.forename: Cemal
authors.initials: C
authors.lastname: Parlak
authors.affiliation: Computational Chemistry Group, Department of Chemistry, Faculty of Science, University of Mauritius, Réduit 80837, Mauritius. Electronic address: ramchemi@intnet.mu.
authors.forename: Ponnadurai
authors.initials: P
authors.lastname: Ramasami
authors.affiliation: Department of Physics, Dumlupinar University, Kütahya 43100, Turkey.
authors.forename: Mahir
authors.initials: M
authors.lastname: Tursun
authors.affiliation: Computational Chemistry Group, Department of Chemistry, Faculty of Science, University of Mauritius, Réduit 80837, Mauritius.
authors.forename: Lydia
authors.initials: L
authors.lastname: Rhyman
authors.affiliation: Department of Physics, Science Faculty, Anadolu University, Eskişehir 26470, Turkey.
authors.forename: Mehmet Fatih
authors.initials: MF
authors.lastname: Kaya
authors.affiliation: Department of Chemical Engineering, Faculty of Engineering, Pamukkale University, Denizli 20070, Turkey.
authors.forename: Necip
authors.initials: N
authors.lastname: Atar
authors.affiliation: Department of Physics, Science Faculty, Anadolu University, Eskişehir 26470, Turkey.
authors.forename: Özgür
authors.initials: Ö
authors.lastname: Alver
authors.affiliation: Department of Physics, Science Faculty, Anadolu University, Eskişehir 26470, Turkey.
authors.forename: Mustafa
authors.initials: M
authors.lastname: Şenyel
mesh_terms: D001897:Boronic Acids / Q000737:chemistry*; D019281:Dimerization; D007536:Isomerism; D008958:Models, Molecular; D008968:Molecular Conformation; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D013438:Sulfhydryl Compounds / Q000737:chemistry*; D013816:Thermodynamics; D014732:Vibration
chemical_list: C510906:4-mercaptophenylboronic acid; D001897:Boronic Acids; D013438:Sulfhydryl Compounds
keywords: 4-Mercaptophenylboronic acid; DFT; Hydrogen bonded dimer; Vibrational spectra