A Close Look at the Molecular Structure, Prototropic Behavior and Supramolecular Architecture of (E)-4-Bromo-2-[(phenylimino)methyl]-5-methoxyphenol by Spectroscopic, Crystallographic, and Computational Methods

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dc.authoridAlbayrak kastas, Cigdem/0000-0003-0235-7460
dc.authoridKastas, Gokhan/0000-0002-5956-405X
dc.contributor.authorKastas, G.
dc.contributor.authorKastas, C. Albayrak
dc.date.accessioned2025-03-23T19:31:39Z
dc.date.available2025-03-23T19:31:39Z
dc.date.issued2020
dc.departmentSinop Üniversitesi
dc.description.abstractIn this study, the molecular structure, prototropic behavior and supramolecular architecture of a new Schiff base have been studied in depth using spectroscopic (UV-vis), crystallographic (XRD) and computational (HOMA and DFT) methods. Regarding the molecular structure and prototropy, the XRD, DFT and HOMA results show that the compound exists in phenol-imine form. The HOMA indices for the structural evaluation show that the compound has a pure aromatic structure in solid state. UV-vis spectra of the compound dissolved in four different solvents were investigated in order to determine which tautomeric form of the compound is dominant in the solution. It is found that the compound prefers only phenol-imine form in apolar solvents while both phenol-imine and keto amine forms appear in polar solvents. This is because polar solvent decrease the activation energy, and thus, it becomes possible to observe both forms in the solution. For an energetic approach, the tautomeric conversion between two forms of the compound was investigated by a PES scan process and close energy values were obtained for two tautomers. Investigation of non-covalent interactions underlines the active roles of C-H center dot center dot center dot O H-bonds and C center dot center dot center dot Br interactions in constructing the supramolecular network of the compound.
dc.identifier.doi10.1134/S1063774520030141
dc.identifier.endpage462
dc.identifier.issn1063-7745
dc.identifier.issn1562-689X
dc.identifier.issue3
dc.identifier.scopus2-s2.0-85085492042
dc.identifier.scopusqualityQ4
dc.identifier.startpage457
dc.identifier.urihttps://doi.org/10.1134/S1063774520030141
dc.identifier.urihttps://hdl.handle.net/11486/5329
dc.identifier.volume65
dc.identifier.wosWOS:000536643700027
dc.identifier.wosqualityQ4
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherPleiades Publishing Inc
dc.relation.ispartofCrystallography Reports
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WOS_20250323
dc.subjectMacrocyclic Ligand Design
dc.subjectSchiff-Base Ligands
dc.subjectSolid-State
dc.subjectComplexes
dc.subjectCopper(Ii)
dc.subjectNickel(Ii)
dc.subjectTransition
dc.subjectCrystal
dc.subjectDelocalization
dc.subjectPhotochromism
dc.titleA Close Look at the Molecular Structure, Prototropic Behavior and Supramolecular Architecture of (E)-4-Bromo-2-[(phenylimino)methyl]-5-methoxyphenol by Spectroscopic, Crystallographic, and Computational Methods
dc.typeArticle

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