Synthesis, Molecular Structure and DFT Study of 2-(N-Benzoylbenzamido)pyridine-3-yl benzoate

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dc.authoridOzdogan, Cem/0000-0002-9644-0013
dc.authoridArslan Bicer, Figen/0000-0002-4024-8233
dc.authoridKazak, Canan/0000-0003-2475-8775
dc.contributor.authorYuksektepe, Cigdem
dc.contributor.authorKazak, Canan
dc.contributor.authorOzdogan, Cem
dc.contributor.authorGuvenc, Ziya B.
dc.contributor.authorBuyukgungor, Orhan
dc.contributor.authorArslan, Figen
dc.contributor.authorOdabasoglu, Mustafa
dc.date.accessioned2024-09-29T15:51:17Z
dc.date.available2024-09-29T15:51:17Z
dc.date.issued2011
dc.departmentKarabük Üniversitesien_US
dc.description.abstractThe biologically important 2-amino-3-hydroxypyridine reacts with benzoyl chloride to give 2-(N-benzoylbenzamido)pyridine-3-yl benzoate. This synthesized compound has been studied by elemental analysis, X-ray crystallography and also theoretically by density functional theory (DFT) framework with B3LYP/6-311++G(d, p) level of theory. The molecules of this compound crystallize in the orthorhombic space group of P2(1)2(1)2(1) and the crystal packing involves both hydrogen-bonding and C-Ha <-pi interaction. The vibrational normal modes of the molecular structure are investigated by ab initio method for both infrared intensities (IR) and for Raman activities. Furthermore, the corresponding assignments are discussed. Hydrogen and carbon atoms of the benzene rings are found to be highly active. Also, experimentally obtained IR spectrum is presented and compared with the available theoretical data. Experimentally and theoretically obtained IR spectrum are in good agreement.en_US
dc.identifier.doi10.1007/s10870-011-0134-3
dc.identifier.endpage1527en_US
dc.identifier.issn1074-1542
dc.identifier.issn1572-8854
dc.identifier.issue10en_US
dc.identifier.scopus2-s2.0-80055007372en_US
dc.identifier.scopusqualityQ4en_US
dc.identifier.startpage1520en_US
dc.identifier.urihttps://doi.org/10.1007/s10870-011-0134-3
dc.identifier.urihttps://hdl.handle.net/20.500.14619/3996
dc.identifier.volume41en_US
dc.identifier.wosWOS:000294827500019en_US
dc.identifier.wosqualityQ4en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherSpringer/Plenum Publishersen_US
dc.relation.ispartofJournal of Chemical Crystallographyen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectCrystal structureen_US
dc.subjectDFT calculationen_US
dc.subjectPyridylbenzoateen_US
dc.subjectBenzoylaminopyridyneen_US
dc.titleSynthesis, Molecular Structure and DFT Study of 2-(N-Benzoylbenzamido)pyridine-3-yl benzoateen_US
dc.typeArticleen_US

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