An entry to the synthesis of uleine-type alkaloids by Fischer indole synthesis reactions: FT-IR, NMR spectroscopy and computational study of the substituted carbazole compound

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dc.authorscopusid36447801100
dc.authorscopusid6507868758
dc.contributor.authorSerdaroğlu, Goncagül
dc.contributor.authorUludağ, Nesimi
dc.date.accessioned2022-05-11T14:30:58Z
dc.date.available2022-05-11T14:30:58Z
dc.date.issued2018
dc.departmentFakülteler, Fen Edebiyat Fakültesi, Kimya Bölümü
dc.description.abstractAn efficient and straightforward method for the synthesis of 2-(2,3,4,9-tetrahydro-1H-carbazole-2-yl)acetonitrile by Fischer reaction of phenylhydrazine hydrochloride acid and 2-(3-oxocyclohexyl)acetonitrile in presence of ethanol is reported. Mild reaction conditions, good yields of products, short reaction times, and operational simplicity are the advantages of this procedure. PES scan was performed to determine the stable conformers of the studied compound in the gas phase at B3LYP/6-31G(d,p) level of the theory.The1H and 1C NMR chemical shifts for each stable conformer of the studied compound were observed and simulated by the DFT method in both gas and water phases. Also, the recorded FT-IR spectrum of the studied compound wascompared with the simulated vibrational modes for each stable conformer. NBO was employed to predict the important intra-molecular interactions contributing to the lowering of the molecular stabilization energy of each stable conformer. FMO analysis and MEP diagrams were performed to predict the physicochemical and quantum chemical parameters to estimate the chemical reactivity behavior and reactive sites of each stable conformer. © 2018 Bulgarian Academy of Sciences, Union of Chemists in Bulgaria.
dc.description.sponsorshipSivas Cumhuriyet Üniversitesi: EĞT-072; Türkiye Bilimsel ve Teknolojik Araştirma Kurumu, TÜBITAK: 112T503
dc.description.sponsorshipAcknowledgements: This work was financially supported by the Scientific and Technological Research Council of Turkey (TUBITAK Project No.112T503) and Sivas Cumhuriyet University Scientific research projects department (Project No: CUBAP: EĞT-072). All simulations have been carried out at TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure).
dc.identifier.endpage37
dc.identifier.issn0861-9808
dc.identifier.scopus2-s2.0-85058192399
dc.identifier.scopusqualityQ4
dc.identifier.startpage25
dc.identifier.urihttps://hdl.handle.net/20.500.11776/7258
dc.identifier.volume50
dc.indekslendigikaynakScopus
dc.institutionauthorUludağ, Nesimi
dc.language.isoen
dc.publisherBulgarian Academy of Sciences
dc.relation.ispartofBulgarian Chemical Communications
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.subjectFMO
dc.subjectFT-IR
dc.subjectNBO
dc.subjectNMR
dc.subjectStrychnos alkaloids
dc.titleAn entry to the synthesis of uleine-type alkaloids by Fischer indole synthesis reactions: FT-IR, NMR spectroscopy and computational study of the substituted carbazole compound
dc.typeArticle

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