Synthesis, crystal structure and conformational analysis of (E)-5-methoxy2-((4-methoxyphenylimino)methyl)phenol

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dc.contributor.authorŞahi, Onur
dc.contributor.authorBüyükgüngör, Orhan
dc.contributor.authorAlbayrak, Çiǧdem
dc.contributor.authorOdabaşǧlu, Mustafa
dc.date.accessioned2025-03-23T19:17:54Z
dc.date.available2025-03-23T19:17:54Z
dc.date.issued2010
dc.departmentSinop Üniversitesi
dc.description.abstractThe title compound, (E)-5-memoxy-2-((4-memoxyphenylimino)methyl)phenol (C15H15NO3), crystallizes in monoclinic, space group P21/c with a = 9.4361(6), b = 10.6212(5), c = 12.9338(9) Å, β = 93.064(5)°, V= 1294.41(14) Å3, Z = 4, Dc = 1.320 g/cm3, F(000) = 544, Rint = 0.116, T= 296 K, = 0.09 mm-1, the final R = 0.051 and wR = 0.148 for 1836 observed reflections with I > 2σ(I). An extensive two-dimensional network of C-H-O hydrogen bonds and Π-ring interactions are responsible for the crystal stabilization. Intermolecular hydrogen bonds and C-H-Π interactions produce R22(14), R44(30) and R4 4(31) rings. In addition to the molecular geometry from X-ray experiment, the molecular geometry of the title compound in the ground state has been calculated using the semi-empirical (AMI and PM3) and density functional theory method (DFT) (B3LYP) with 6-31G(d) basis set. To determine the conformational flexibility, molecular energy profile of the title compound was obtained by semi-empirical (PND and AMI) and DFT/B3LYP calculations with respect to the selected degree of torsional freedom, which varied from -180° to +180° in a step of 10°.
dc.identifier.endpage364
dc.identifier.issn0254-5861
dc.identifier.issue3
dc.identifier.scopus2-s2.0-77951226080
dc.identifier.scopusqualityQ2
dc.identifier.startpage359
dc.identifier.urihttps://hdl.handle.net/11486/4468
dc.identifier.volume29
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.subjectAM1
dc.subjectConformational analysis
dc.subjectCrystal structure
dc.subjectDFT
dc.subjectPM3
dc.subjectSchiff base
dc.titleSynthesis, crystal structure and conformational analysis of (E)-5-methoxy2-((4-methoxyphenylimino)methyl)phenol
dc.typeArticle

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