Please use this identifier to cite or link to this item: https://hdl.handle.net/11499/10103
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dc.contributor.authorParlak, Cemal-
dc.contributor.authorRamasami, Ponnadurai-
dc.contributor.authorTursun, Mahir-
dc.contributor.authorRhyman, Lydia-
dc.contributor.authorKaya, Mehmet Fatih-
dc.contributor.authorAtar, Necip-
dc.contributor.authorAlver, Özgür-
dc.date.accessioned2019-08-16T13:11:28Z
dc.date.available2019-08-16T13:11:28Z
dc.date.issued2015-
dc.identifier.issn1386-1425-
dc.identifier.urihttps://hdl.handle.net/11499/10103-
dc.identifier.urihttps://doi.org/10.1016/j.saa.2015.02.040-
dc.description.abstract4-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.isoenen_US
dc.publisherElsevieren_US
dc.relation.ispartofSpectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopyen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subject4-Mercaptophenylboronic aciden_US
dc.subjectDFTen_US
dc.subjectHydrogen bonded dimeren_US
dc.subjectVibrational spectraen_US
dc.subjectComputational chemistryen_US
dc.subjectComputational methodsen_US
dc.subjectDimersen_US
dc.subjectHydrogenen_US
dc.subjectPotential energyen_US
dc.subject4-Mercaptophenylboronic acidsen_US
dc.subjectBetter performanceen_US
dc.subjectCharacteristic frequenciesen_US
dc.subjectHydrogen-bonded dimersen_US
dc.subjectIntermolecular hydrogen bondingen_US
dc.subjectPotential energy distributionen_US
dc.subjectSpectroscopic parametersen_US
dc.subjectHydrogen bondsen_US
dc.subject4-mercaptophenylboronic aciden_US
dc.subjectboronic acid derivativeen_US
dc.subjectthiol derivativeen_US
dc.subjectchemical structureen_US
dc.subjectchemistryen_US
dc.subjectconformationen_US
dc.subjectdimerizationen_US
dc.subjectinfrared spectroscopyen_US
dc.subjectisomerismen_US
dc.subjectRaman spectrometryen_US
dc.subjectthermodynamicsen_US
dc.subjectvibrationen_US
dc.subjectBoronic Acidsen_US
dc.subjectDimerizationen_US
dc.subjectIsomerismen_US
dc.subjectModels, Molecularen_US
dc.subjectMolecular Conformationen_US
dc.subjectSpectroscopy, Fourier Transform Infrareden_US
dc.subjectSpectrum Analysis, Ramanen_US
dc.subjectSulfhydryl Compoundsen_US
dc.subjectThermodynamicsen_US
dc.subjectVibrationen_US
dc.title4-Mercaptophenylboronic acid: Conformation, FT-IR, Raman, OH stretching and theoretical studiesen_US
dc.typeArticleen_US
dc.identifier.volume144en_US
dc.identifier.startpage131
dc.identifier.startpage131en_US
dc.identifier.endpage138en_US
dc.identifier.doi10.1016/j.saa.2015.02.040-
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.identifier.pmid25754388en_US
dc.identifier.scopus2-s2.0-84924036039en_US
dc.identifier.wosWOS:000352668100017en_US
dc.identifier.scopusqualityQ1-
dc.ownerPamukkale University-
item.openairecristypehttp://purl.org/coar/resource_type/c_18cf-
item.fulltextNo Fulltext-
item.grantfulltextnone-
item.languageiso639-1en-
item.openairetypeArticle-
item.cerifentitytypePublications-
crisitem.author.dept10.03. 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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