Synthesis, structural characterization and computational studies of (E)-4-bromo-2((3-chlorophenylimino)methyl)-6-ethoxyphenol

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dc.authoridYILDIRIM, ARZU OZEK/0000-0002-2185-7009
dc.authoridAlbayrak kastas, Cigdem/0000-0003-0235-7460
dc.contributor.authorYildirim, Arzu Ozek
dc.contributor.authorKastas, Cigdem Albayrak
dc.contributor.authorGulsu, Murat
dc.date.accessioned2025-03-23T19:40:47Z
dc.date.available2025-03-23T19:40:47Z
dc.date.issued2016
dc.departmentSinop Üniversitesi
dc.description.abstractThe present work reports on synthesis, single crystal X-ray diffraction, FT-IR, Uv-Vis., H-1 and C-13 NMR and theoretical calculations of the (E)-4-bromo-2-((3-chlorophenylimino)methyl)-6-ethoxyphenol compound. This study mainly focused on prototropic tautomerism and intramolecular proton transfer of (E)-4-bromo-2-((3-chlorophenylimino)methyl)-6-ethoxyphenol in solvent media and in solid state. Xray and FT-IR studies clearly reveals that the title compound exist in the enol form in solid state. Due to the dependence of prototropic tautomerism on solvent types, UV-Vis. spectra of the title compound were recorded in benzene, in chloroform and in ethanol. With the aid of theoretical calculations, important bands in the electronic spectrum were defined by means of frontier molecular orbitals. Intramolecular proton transfer process on the O-H center dot center dot center dot N hydrogen bond and transition state structure during the transfer process were investigated by scan calculations in the vacuum and in the different solvents. H-1 and C-13 NMR spectra were recorded in CDCl3 and detailed interpretation have been made on the basis of the theoretical calculations. Also, the stabilization energies of the title compound were computed by using second-order perturbation theory in order to investigate the intra- and intermolecular interactions, interaction among bonds, conjugative interactions. Nonlinear optical property calculations of the compound indicate that the material can be used as a NLO material. (C) 2015 Elsevier B.V. All rights reserved.
dc.identifier.doi10.1016/j.molstruc.2015.09.029
dc.identifier.endpage318
dc.identifier.issn0022-2860
dc.identifier.issn1872-8014
dc.identifier.scopus2-s2.0-84944879916
dc.identifier.scopusqualityQ1
dc.identifier.startpage311
dc.identifier.urihttps://doi.org/10.1016/j.molstruc.2015.09.029
dc.identifier.urihttps://hdl.handle.net/11486/6409
dc.identifier.volume1103
dc.identifier.wosWOS:000364726700035
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.subjectX-ray
dc.subjectFT-IR
dc.subjectDFT
dc.titleSynthesis, structural characterization and computational studies of (E)-4-bromo-2((3-chlorophenylimino)methyl)-6-ethoxyphenol
dc.typeArticle

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