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https://hdl.handle.net/11499/10103
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DC Field | Value | Language |
---|---|---|
dc.contributor.author | Parlak, Cemal | - |
dc.contributor.author | Ramasami, Ponnadurai | - |
dc.contributor.author | Tursun, Mahir | - |
dc.contributor.author | Rhyman, Lydia | - |
dc.contributor.author | Kaya, Mehmet Fatih | - |
dc.contributor.author | Atar, Necip | - |
dc.contributor.author | Alver, Özgür | - |
dc.date.accessioned | 2019-08-16T13:11:28Z | |
dc.date.available | 2019-08-16T13:11:28Z | |
dc.date.issued | 2015 | - |
dc.identifier.issn | 1386-1425 | - |
dc.identifier.uri | https://hdl.handle.net/11499/10103 | - |
dc.identifier.uri | https://doi.org/10.1016/j.saa.2015.02.040 | - |
dc.description.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. | en_US |
dc.language.iso | en | en_US |
dc.publisher | Elsevier | en_US |
dc.relation.ispartof | Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy | en_US |
dc.rights | info:eu-repo/semantics/closedAccess | en_US |
dc.subject | 4-Mercaptophenylboronic acid | en_US |
dc.subject | DFT | en_US |
dc.subject | Hydrogen bonded dimer | en_US |
dc.subject | Vibrational spectra | en_US |
dc.subject | Computational chemistry | en_US |
dc.subject | Computational methods | en_US |
dc.subject | Dimers | en_US |
dc.subject | Hydrogen | en_US |
dc.subject | Potential energy | en_US |
dc.subject | 4-Mercaptophenylboronic acids | en_US |
dc.subject | Better performance | en_US |
dc.subject | Characteristic frequencies | en_US |
dc.subject | Hydrogen-bonded dimers | en_US |
dc.subject | Intermolecular hydrogen bonding | en_US |
dc.subject | Potential energy distribution | en_US |
dc.subject | Spectroscopic parameters | en_US |
dc.subject | Hydrogen bonds | en_US |
dc.subject | 4-mercaptophenylboronic acid | en_US |
dc.subject | boronic acid derivative | en_US |
dc.subject | thiol derivative | en_US |
dc.subject | chemical structure | en_US |
dc.subject | chemistry | en_US |
dc.subject | conformation | en_US |
dc.subject | dimerization | en_US |
dc.subject | infrared spectroscopy | en_US |
dc.subject | isomerism | en_US |
dc.subject | Raman spectrometry | en_US |
dc.subject | thermodynamics | en_US |
dc.subject | vibration | en_US |
dc.subject | Boronic Acids | en_US |
dc.subject | Dimerization | en_US |
dc.subject | Isomerism | en_US |
dc.subject | Models, Molecular | en_US |
dc.subject | Molecular Conformation | en_US |
dc.subject | Spectroscopy, Fourier Transform Infrared | en_US |
dc.subject | Spectrum Analysis, Raman | en_US |
dc.subject | Sulfhydryl Compounds | en_US |
dc.subject | Thermodynamics | en_US |
dc.subject | Vibration | en_US |
dc.title | 4-Mercaptophenylboronic acid: Conformation, FT-IR, Raman, OH stretching and theoretical studies | en_US |
dc.type | Article | en_US |
dc.identifier.volume | 144 | en_US |
dc.identifier.startpage | 131 | |
dc.identifier.startpage | 131 | en_US |
dc.identifier.endpage | 138 | en_US |
dc.identifier.doi | 10.1016/j.saa.2015.02.040 | - |
dc.relation.publicationcategory | Makale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı | en_US |
dc.identifier.pmid | 25754388 | en_US |
dc.identifier.scopus | 2-s2.0-84924036039 | en_US |
dc.identifier.wos | WOS:000352668100017 | en_US |
dc.identifier.scopusquality | Q1 | - |
dc.owner | Pamukkale University | - |
item.openairecristype | http://purl.org/coar/resource_type/c_18cf | - |
item.fulltext | No Fulltext | - |
item.grantfulltext | none | - |
item.languageiso639-1 | en | - |
item.openairetype | Article | - |
item.cerifentitytype | Publications | - |
crisitem.author.dept | 10.03. Chemical Engineering | - |
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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