(E)-1-[4-(2-hydroxy-5-methoxybenzylideneamino)phenyl]ethanone and (E)-1-[4-(2-hydroxy-4-methoxybenzylideneamino)phenyl]ethanone: X-ray and DFT-calculated structures

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dc.authoridAlbayrak kastas, Cigdem/0000-0003-0235-7460
dc.authoridSahin, Onur/0000-0003-3765-3235
dc.contributor.authorSahin, Onur
dc.contributor.authorBuyukgungor, Orhan
dc.contributor.authorAlbayrak, Cigdem
dc.contributor.authorOdabasoglu, Mustafa
dc.date.accessioned2025-03-23T19:48:36Z
dc.date.available2025-03-23T19:48:36Z
dc.date.issued2011
dc.departmentSinop Üniversitesi
dc.description.abstractThe isomeric structures of (E)-1-[4-(2-hydroxy-5-methoxybenzylideneamino)phenyl] ethanone (I) and (E)-1-[4-(2-hydroxy-4-methoxybenzylideneamino)phenyl]ethanone (II), both C16H15NO3, have been determined using X-ray diffraction techniques and characterized by IR, and their molecular structures have also been optimized at the B3LYP/6-31G(d,p) level using density functional theory (DFT). The energetic behaviors of the title compounds in solvent media have been examined using B3LYP method with the 6-31G(d,p) basis set by applying the polarizable continuum model (PCM). The total energies of the title compounds decrease with the increasing polarity of the solvent. In addition, DFT calculations of the title compounds' molecular electrostatic potentials (MEP) were performed at the B3LYP/6-31G(d,p) level of theory. X-ray study shows that the title compounds both have strong intramolecular O-H center dot center dot center dot N hydrogen bonds. The molecules of! are linked into a one-dimensional framework structure by C-H center dot center dot center dot pi interactions, while in II, intermolecular pi center dot center dot center dot pi interactions result in the formation of infinite chains running along the [010].
dc.description.sponsorshipUniversity Research Fund [F279]
dc.description.sponsorshipThe authors acknowledge the Faculty of Arts and Sciences, Ondokuz Mayis University, Turkey, for the use of the Stoe IPDSII diffractometer (purchased under grant No. F279 of the University Research Fund)
dc.identifier.endpage119
dc.identifier.issn0254-5861
dc.identifier.issue1
dc.identifier.scopusqualityQ2
dc.identifier.startpage111
dc.identifier.urihttps://hdl.handle.net/11486/7631
dc.identifier.volume30
dc.identifier.wosWOS:000287112000019
dc.identifier.wosqualityQ1
dc.indekslendigikaynakWeb of Science
dc.language.isoen
dc.publisherElsevier
dc.relation.ispartofChinese Journal of Structural Chemistry
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WOS_20250323
dc.subjectcrystal structure
dc.subjectSchiff base
dc.subjectDFT
dc.subjectmolecular electrostatic potential
dc.title(E)-1-[4-(2-hydroxy-5-methoxybenzylideneamino)phenyl]ethanone and (E)-1-[4-(2-hydroxy-4-methoxybenzylideneamino)phenyl]ethanone: X-ray and DFT-calculated structures
dc.typeArticle

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