Molecular and electronic structures of two new Schiff base compounds: (E)-2-bromo-6-[(2-bromo-4-methylphenylimino) methyl]-4-chlorophenol and (E)-2-bromo-6-[(4-bromo-3-methylphenylimino) methyl]-4-chlorophenol

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dc.authoridAlbayrak kastas, Cigdem/0000-0003-0235-7460
dc.authoridKOSAR, BASAK/0000-0001-7754-9059
dc.contributor.authorKirca, Basak Kosar
dc.contributor.authorKastas, Cigdem Albayrak
dc.contributor.authorErsanli, Cem Cuneyt
dc.date.accessioned2025-03-23T19:39:24Z
dc.date.available2025-03-23T19:39:24Z
dc.date.issued2021
dc.departmentSinop Üniversitesi
dc.description.abstractTwo new Schiff base compounds, (E)-2-bromo-6-[(2-bromo-4-methylphenylimino) methyl]-4-chlorophenol, (I) and (E)-2-bromo-6-[(4-bromo-3-methylphenylimino) methyl]-4-chlorophenol (II) have been synthesized and characterized by X-ray single crystal diffraction, FT-IR, UV-Vis and NMR spectroscopic techniques for this study. Moreover, the density functional theory calculations have been performed at the B3LYP method with 6-311G(d,p) basis set. The gas phase geometry optimizations of two possible forms resulting from the prototropic tautomerism of the title compounds have been obtained. While the X-ray and UV-Vis studies show that the compounds adopt OH tautomeric form in the solid state and solvent media, the density functional theory calculations also confirm that the OH tautomeric form is the most stable for both compounds. The crystal structures exhibit both inter-and intra-molecular hydrogen bond interactions, pi-pi stacking interactions and halogen bonds which play significant role in building the three dimensional network. (C) 2021 Elsevier B.V. All rights reserved.
dc.description.sponsorshipSinop University Scientific Research Coordination Unit [FEF-1901-13-07]
dc.description.sponsorshipThis work was supported by Sinop University Scientific Research Coordination Unit. Project Number: FEF-1901-13-07. The authors acknowledge to Scientific and Technological Research Application and Research Center, Sinop University, Turkey, for the use of the Bruker D8 QUEST diffractometer.
dc.identifier.doi10.1016/j.molstruc.2021.130643
dc.identifier.issn0022-2860
dc.identifier.issn1872-8014
dc.identifier.scopus2-s2.0-85106370162
dc.identifier.scopusqualityQ1
dc.identifier.urihttps://doi.org/10.1016/j.molstruc.2021.130643
dc.identifier.urihttps://hdl.handle.net/11486/6344
dc.identifier.volume1241
dc.identifier.wosWOS:000670208300001
dc.identifier.wosqualityQ2
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherElsevier
dc.relation.ispartofJournal of Molecular Structure
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WOS_20250323
dc.subjectSchiff base
dc.subjectPrototropic tautomerism
dc.subjectXRD
dc.subjectDFT
dc.subjectSpectroscopy
dc.titleMolecular and electronic structures of two new Schiff base compounds: (E)-2-bromo-6-[(2-bromo-4-methylphenylimino) methyl]-4-chlorophenol and (E)-2-bromo-6-[(4-bromo-3-methylphenylimino) methyl]-4-chlorophenol
dc.typeArticle

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