Please use this identifier to cite or link to this item: https://hdl.handle.net/11499/10103
Title: 4-Mercaptophenylboronic acid: Conformation, FT-IR, Raman, OH stretching and theoretical studies
Authors: Parlak, Cemal
Ramasami, Ponnadurai
Tursun, Mahir
Rhyman, Lydia
Kaya, Mehmet Fatih
Atar, Necip
Alver, Özgür
Keywords: 4-Mercaptophenylboronic acid
DFT
Hydrogen bonded dimer
Vibrational spectra
Computational chemistry
Computational methods
Dimers
Hydrogen
Potential energy
4-Mercaptophenylboronic acids
Better performance
Characteristic frequencies
Hydrogen-bonded dimers
Intermolecular hydrogen bonding
Potential energy distribution
Spectroscopic parameters
Hydrogen bonds
4-mercaptophenylboronic acid
boronic acid derivative
thiol derivative
chemical structure
chemistry
conformation
dimerization
infrared spectroscopy
isomerism
Raman spectrometry
thermodynamics
vibration
Boronic Acids
Dimerization
Isomerism
Models, Molecular
Molecular Conformation
Spectroscopy, Fourier Transform Infrared
Spectrum Analysis, Raman
Sulfhydryl Compounds
Thermodynamics
Vibration
Publisher: Elsevier
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. © 2015 Elsevier B.V.
URI: https://hdl.handle.net/11499/10103
https://doi.org/10.1016/j.saa.2015.02.040
ISSN: 1386-1425
Appears in Collections:Mühendislik Fakültesi Koleksiyonu
PubMed İndeksli Yayınlar Koleksiyonu / PubMed Indexed Publications Collection
Scopus İndeksli Yayınlar Koleksiyonu / Scopus Indexed Publications Collection
WoS İndeksli Yayınlar Koleksiyonu / WoS Indexed Publications Collection

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