CRYSTAL STRUCTURE, SPECTRAL CHARACTERIZATION, MOLECULAR MODELING STUDIES AND STRUCTURAL EFFECTS OF THE PROTON TRANSFER PROCESS FOR (E)-5-METHOXY-2-[(3,4-DIMETHYLPHENYLIMINO)METHYL]PHENOL

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dc.authoridAlbayrak kastas, Cigdem/0000-0003-0235-7460
dc.authoridozdemir tari, gonca/0000-0001-5919-1778
dc.contributor.authorKirca, Basak Kosar
dc.contributor.authorTari, Gonca Ozdemir
dc.contributor.authorKastas, Cigdem Albayrak
dc.contributor.authorOdabasoglu, Mustafa
dc.contributor.authorBuyukgungor, Orhan
dc.date.accessioned2025-03-23T19:27:30Z
dc.date.available2025-03-23T19:27:30Z
dc.date.issued2017
dc.departmentSinop Üniversitesi
dc.description.abstractThe main purpose of this study is to characterize a new organic material, (E)-5-methoxy-2-[(3,4-dimethylphenylimino) methyl] phenol, which was synthesized and grown as a single crystal. The molecular structure and spectroscopic properties of the ortho-hydroxy Schiff base compound were determined by X-ray diffraction analysis, Fourier-transform infrared (FT-IR), ultraviolet-visible (UV-Vis) and nuclear magnetic resonance (NMR) spectroscopy techniques, experimentally and computationally with density functional theory (DFT) calculations. X-ray and UV-Vis studies show that the compound exists in an OH tautomeric form in the solid and solvent media. The gas phase geometry optimizations of two possible forms of the title compound, resulting from the prototropic tautomerism, were obtained using DFT calculations at the B3LYP/6-311G+(d,p) level of theory. A relaxed potential energy surface (PES) scan was performed based on the optimized geometry of the OH tautomeric form by varying the redundant internal coordinate, the O-H bond distance. According to the PES scan process, the molecular geometry is strongly affected by the intramolecular proton transfer. The calculated first hyperpolarizability indicates that the compound could be a good material for non-linear optical applications.
dc.identifier.doi10.20450/mjcce.2017.1295
dc.identifier.endpage278
dc.identifier.issn1857-5552
dc.identifier.issn1857-5625
dc.identifier.issue2
dc.identifier.scopus2-s2.0-85039727045
dc.identifier.scopusqualityQ3
dc.identifier.startpage265
dc.identifier.urihttps://doi.org/10.20450/mjcce.2017.1295
dc.identifier.urihttps://hdl.handle.net/11486/4916
dc.identifier.volume36
dc.identifier.wosWOS:000419637600007
dc.identifier.wosqualityQ3
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherSoc Chemists Technologists Madeconia
dc.relation.ispartofMacedonian Journal of Chemistry and Chemical Engineering
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/openAccess
dc.snmzKA_WOS_20250323
dc.subjectSchiff base
dc.subjectprototropic tautomerism
dc.subjectintramolecular proton transfer
dc.subjectNLO
dc.subjectDFT
dc.titleCRYSTAL STRUCTURE, SPECTRAL CHARACTERIZATION, MOLECULAR MODELING STUDIES AND STRUCTURAL EFFECTS OF THE PROTON TRANSFER PROCESS FOR (E)-5-METHOXY-2-[(3,4-DIMETHYLPHENYLIMINO)METHYL]PHENOL
dc.typeArticle

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