(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.contributor.authorŞahin, O.
dc.contributor.authorBüyükgüngör, O.
dc.contributor.authorAlbayrak, Ç.
dc.contributor.authorOdabasoglu, M.
dc.date.accessioned2025-03-23T19:17:53Z
dc.date.available2025-03-23T19:17:53Z
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⋯N hydrogen bonds. The molecules of I are linked into a one-dimensional framework structure by C-H⋯ π π interactions, while in II, intermolecular p⋯ π interactions result in the formation of infinite chains running along the [010]. Copyright © 2008 Chinese Journal of Structural Chemistry.
dc.identifier.endpage119
dc.identifier.issn0254-5861
dc.identifier.issue1
dc.identifier.scopus2-s2.0-79955904966
dc.identifier.scopusqualityQ2
dc.identifier.startpage111
dc.identifier.urihttps://hdl.handle.net/11486/4464
dc.identifier.volume30
dc.indekslendigikaynakScopus
dc.language.isoen
dc.relation.ispartofJiegou Huaxue
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_Scopus_20250323
dc.subjectCrystal structure
dc.subjectDFT
dc.subjectMolecular electrostatic potential
dc.subjectSchiff base
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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