PEPPSI-type N-heterocyclic carbene palladium(II) complexes as catalysts in the direct C5 arylation of furan and thiophene

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dc.authorscopusidArda Atakol / 56012191700
dc.authorwosidArda Atakol / MCH-2979-2025
dc.contributor.authorAtakol, Arda
dc.contributor.authorYiğit, Beyhan
dc.contributor.authorAkdan, Hasan
dc.contributor.authorEvren, Enes
dc.contributor.authorCelepci, Duygu Barut
dc.contributor.authorYiğit, Murat
dc.contributor.authorAygün, Muhittin
dc.contributor.authorÖzdemir, İsmail
dc.date.accessioned2025-04-17T07:57:45Z
dc.date.available2025-04-17T07:57:45Z
dc.date.issued2025
dc.departmentİstinye Üniversitesi, Mühendislik ve Doğa Bilimleri Fakültesi, Kimya Bölümü
dc.description.abstractIn this study, a series of amine-functionalized benzimidazolium salts and their PEPPSI-type N-heterocyclic carbene (NHC) palladium(II) complexes 3a-e were synthesized and characterized by FT-IR, 1H NMR and 13C NMR spectroscopy, elemental analysis, and mass spectrometry. The molecular and crystal structure of 3c and 3d was confirmed by the single-crystal X-ray diffraction (SC-XRD) method. Structural analysis reveals that the geometries of the PdII centers of the complexes adopt slightly distorted square planar environment. The new palladium complexes were tested as catalysts in the direct C5 arylation of 2-acetylfuran and 2-acetylthiophene with aryl bromides at 120 degrees C in N,N-dimethylacetamide. The arylation reactions proceeded selectively at the C5 position of the heteroaromatic compounds, and the corresponding coupling products were obtained in moderate to good yields by using 1 mol% of the palladium complex. Also, solid computational validation of the experimental results was achieved by geometric optimizations, frontier molecular orbital and molecular electrostatic potential studies, as well as natural bonding orbital analysis utilizing density functional theory.
dc.description.sponsorshipAdiyaman Üniversitesi Dokuz Eylül Üniversitesi
dc.identifier.citationAtakol, A., Yiğit, B., Akdan, H., Evren, E., Celepci, D. B., Yiğit, M., ... & Özdemir, İ. (2025). PEPPSI-type N-heterocyclic carbene palladium (II) complexes as catalysts in the direct C5 arylation of furan and thiophene. Inorganica Chimica Acta, 122612.
dc.identifier.doi10.1016/j.ica.2025.122612
dc.identifier.endpage11
dc.identifier.issn0020-1693
dc.identifier.issn1873-3255
dc.identifier.scopus2-s2.0-85218453780
dc.identifier.scopusqualityQ2
dc.identifier.startpage1
dc.identifier.urihttp://dx.doi.org/10.1016/j.ica.2025.122612
dc.identifier.urihttps://hdl.handle.net/20.500.12713/6141
dc.identifier.volume580
dc.identifier.wosWOS:001436665400001
dc.identifier.wosqualityQ2
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.institutionauthorAtakol, Arda
dc.institutionauthoridArda Atakol / 0000-0003-3090-6324
dc.language.isoen
dc.publisherElsevier b.v.
dc.relation.ispartofInorganica chimica acta
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.subjectArylation
dc.subjectDFT
dc.subjectFuran and Thiophene
dc.subjectN-Heterocyclic Carbene
dc.subjectPalladium
dc.subjectPEPPSI Complexes
dc.titlePEPPSI-type N-heterocyclic carbene palladium(II) complexes as catalysts in the direct C5 arylation of furan and thiophene
dc.typeArticle

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