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 |
Show full item record
CORE Recommender
SCOPUSTM
Citations
20
checked on Oct 13, 2024
WEB OF SCIENCETM
Citations
20
checked on Oct 22, 2024
Page view(s)
42
checked on Aug 24, 2024
Google ScholarTM
Check
Altmetric
Items in GCRIS Repository are protected by copyright, with all rights reserved, unless otherwise indicated.