(E)-2-[(4-Chlorophenyl)iminomethyl]-5-methoxyphenol and (E)-2-[(2-chlorophenyl)iminomethyl]-5-methoxyphenol: X-ray and DFT-calculated structures

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dc.contributor.authorKosar, Basak
dc.contributor.authorAlbayrak, Cigdem
dc.contributor.authorOdabasoglu, Mustafa
dc.contributor.authorBuyukgungor, Orhan
dc.date.accessioned2025-03-23T19:32:15Z
dc.date.available2025-03-23T19:32:15Z
dc.date.issued2009
dc.departmentSinop Üniversitesi
dc.description.abstractThe crystal structures of the title 4-chlorophenyl, (I), and 2-chlorophenyl, (II), compounds, both C14H12ClNO2, have been determined using X-ray diffraction techniques and the molecular structures have also been optimized at the B3LYP/6-31 G(d, p) level using density functional theory (DFT). The X-ray study shows that the title compounds both have strong intramolecular O-H center dot center dot center dot N hydrogen bonds and that the crystal networks are primarily determined by weak C-H center dot center dot center dot pi and van der Waals interactions. The strong intramolecular O-H center dot center dot center dot N hydrogen bond is evidence of the preference for the phenol-imine tautomeric form in the solid state. The IR spectra of the compounds were recorded experimentally and also calculated for comparison. The results from both the experiment and theoretical calculations are compared in this study.
dc.identifier.doi10.1107/S0108270109034350
dc.identifier.endpageO520
dc.identifier.issn2053-2296
dc.identifier.pmid19805885
dc.identifier.scopus2-s2.0-70349820536
dc.identifier.scopusqualityN/A
dc.identifier.startpageO517
dc.identifier.urihttps://doi.org/10.1107/S0108270109034350
dc.identifier.urihttps://hdl.handle.net/11486/5455
dc.identifier.volume65
dc.identifier.wosWOS:000270387600024
dc.identifier.wosqualityQ3
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.indekslendigikaynakPubMed
dc.language.isoen
dc.publisherInt Union Crystallography
dc.relation.ispartofActa Crystallographica Section C-Structural Chemistry
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WOS_20250323
dc.subjectSchiff-Bases
dc.subjectSolid-State
dc.subjectTautomerism
dc.title(E)-2-[(4-Chlorophenyl)iminomethyl]-5-methoxyphenol and (E)-2-[(2-chlorophenyl)iminomethyl]-5-methoxyphenol: X-ray and DFT-calculated structures
dc.typeArticle

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