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Analysis of tautomeric equilibrium in (E)-4,6-dibromo-2-[(4-fluorophenylimino)methyl]-3-methoxyphenol compound

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dc.contributor.authorKastas, Cigdem Albayrak
dc.contributor.authorKastas, Gokhan
dc.contributor.authorGur, Mahmut
dc.contributor.authorMuglu, Halit
dc.contributor.authorBüyükgüngör, Orhan
dc.date.accessioned2026-01-06T06:05:36Z
dc.date.issued2015-12-01
dc.description.abstractIn this study, the tautomeric equilibrium between the phenol-imine and keto-amine structural forms of (E)-4,6-dibromo-2-[(4-fluorophenylimino)methyl]-3-methoxyphenol compound has been investigated with experimental (XRD, UV-vis and NMR) and theoretical (DFT and TD-DFT) methods. The results clearly show that structural preference of the compound is definitely depended on its state. Namely, the compound exists in phenol-imine form in the solid state while one or both of these forms can be seen in solvent media. For example, the compound prefers phenol-imine form in benzene while both forms exist in EtOH and DMSO solvents. Coexistence of two forms has been quantified with NMR studies, giving a ratio of 11:9 for phenol and keto structures of the compound in acetone-d6 solvent.
dc.description.urihttps://doi.org/10.1016/j.saa.2015.07.030
dc.description.urihttps://pubmed.ncbi.nlm.nih.gov/26172460
dc.description.urihttps://dx.doi.org/10.1016/j.saa.2015.07.030
dc.description.urihttps://hdl.handle.net/11486/6057
dc.description.urihttps://hdl.handle.net/20.500.12712/13895
dc.identifier.doi10.1016/j.saa.2015.07.030
dc.identifier.endpage738
dc.identifier.issn1386-1425
dc.identifier.openairedoi_dedup___::f059c27d5d89e9f79fa7cba523c10013
dc.identifier.orcid0000-0003-0235-7460
dc.identifier.orcid0000-0002-5956-405x
dc.identifier.orcid0000-0001-9942-6324
dc.identifier.pubmed26172460
dc.identifier.scopus2-s2.0-84938093704
dc.identifier.startpage731
dc.identifier.urihttps://hdl.handle.net/20.500.12597/43896
dc.identifier.volume151
dc.identifier.wos000361861300092
dc.language.isoeng
dc.publisherElsevier BV
dc.relation.ispartofSpectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
dc.rightsCLOSED
dc.subjectX-ray
dc.subjectSchiff base
dc.subjectKeto-amine
dc.subjectPhenol-imine
dc.subjectNMR
dc.subjectTautomerism
dc.subject.sdg6. Clean water
dc.subject.sdg3. Good health
dc.titleAnalysis of tautomeric equilibrium in (E)-4,6-dibromo-2-[(4-fluorophenylimino)methyl]-3-methoxyphenol compound
dc.typeArticle
dspace.entity.typePublication
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