Synthesis, Crystal Structure and Conformational Analysis of (E)-5-Methoxy-2-((4-methoxyphenylimino)methyl)phenol

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dc.authoridAlbayrak kastas, Cigdem/0000-0003-0235-7460
dc.contributor.authorSahin Onur
dc.contributor.authorBuyukgungor Orhan
dc.contributor.authorAlbayrak Cigdem
dc.contributor.authorOdabasoglu Mustafa
dc.date.accessioned2025-03-23T19:48:37Z
dc.date.available2025-03-23T19:48:37Z
dc.date.issued2010
dc.departmentSinop Üniversitesi
dc.description.abstractThe title compound, (E)-5-methoxy-2-((4-methoxyphenylimino)methyl)phenol (C15H15NO3), crystallizes in monoclinic, space group P2(1)/(c) with a = 9.4361(6), b = 10.6212(5), c = 12.9338(9) angstrom,beta = 93.064(5)degrees, V= 1294.41(14) angstrom(3), Z = 4, D-c = 1.320 g/cm(3), F(000) = 544, R-int = 0.116, T= 296 K, mu = 0.09 mm(-1), the final R = 0.051 and wR = 0.148 for 1836 observed reflections with I > 2 sigma(I). An extensive two-dimensional network of C-H center dot center dot center dot O hydrogen bonds and pi-ring interactions are responsible for the crystal stabilization. Intermolecular hydrogen bonds and C-H center dot center dot center dot pi interactions produce R-2(2)(14), R-4(4)(30) and R-4(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 (AM1 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 (PM3 and AM1) and DFT/B3LYP calculations with respect to the selected degree of torsional freedom, which varied from 180 to +180 degrees in a step of 10 degrees.
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 Sloe IPDSII diffractometer (purchased under grant No. F279 of the University Research Fund)
dc.identifier.endpage364
dc.identifier.issn0254-5861
dc.identifier.issue3
dc.identifier.scopusqualityQ2
dc.identifier.startpage359
dc.identifier.urihttps://hdl.handle.net/11486/7636
dc.identifier.volume29
dc.identifier.wosWOS:000276545200005
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.subjectPM3
dc.subjectAM1
dc.subjectDFT
dc.subjectconformational analysis
dc.titleSynthesis, Crystal Structure and Conformational Analysis of (E)-5-Methoxy-2-((4-methoxyphenylimino)methyl)phenol
dc.typeArticle

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