Substituted NHC-PEPPSI-Pd(ii) complexes: synthesis, characterization, DFT calculations and catalytic application in thiazole C-H arylation

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dc.contributor.authorEvren, Enes
dc.contributor.authorBoubakri, Lamia
dc.contributor.authorZouaghi, Mohamed Oussama
dc.contributor.authorGurbuz, Nevin
dc.contributor.authorOzdemir, Ismail
dc.contributor.authorArfaoui, Youssef
dc.contributor.authorAttour, Anis
dc.date.accessioned2026-04-04T13:34:40Z
dc.date.available2026-04-04T13:34:40Z
dc.date.issued2026
dc.departmentİnönü Üniversitesi
dc.description.abstractIn this study, a series of functionalized benzimidazolium salts and their PEPPSI-type Pd(ii)NHC complexes 3a-g were synthesized and characterized by FT-IR, 1H NMR and 13C NMR spectroscopy, elemental analysis, and mass spectrometry. Quantum chemistry computations at the B3LYP/6-311G(d,p)/LANL2DZ level were used to examine the molecular structure, electronic characteristics, and chemical reactivity of the ligand and its Pd complex. The new salt and PEPPSI-type Pd-NHC complex were fully characterized by spectroscopic and analytical methods. Under the optimized reaction conditions, the catalytic activity of the NHC-PEPPSI-Pd(ii) complexes was tested by direct arylation of 2-n-propylthiazole and 4,5-dimethylthiazole with various aryl halides at 120 degrees C for 1 h and 3 h, respectively. It was observed that the palladium complexes gave high yields and were selective at the C5 and C2-positions of heteroaryl derivatives. Complex 3f, with an NHC substituted by a 3,4,5-trimethoxybenzyl group, showed the highest conversion probably due to the flexibility, electronic and mostly steric effects of this group.
dc.description.sponsorshipInonu University Research Fund [FCD-2025-4323]
dc.description.sponsorshipThis work was supported by the Inonu University Research Fund (FCD-2025-4323).
dc.identifier.doi10.1039/d5nj04117a
dc.identifier.endpage3693
dc.identifier.issn1144-0546
dc.identifier.issn1369-9261
dc.identifier.issue8
dc.identifier.scopus2-s2.0-105030922400
dc.identifier.scopusqualityQ2
dc.identifier.startpage3674
dc.identifier.urihttps://doi.org/10.1039/d5nj04117a
dc.identifier.urihttps://hdl.handle.net/11616/109311
dc.identifier.volume50
dc.identifier.wosWOS:001684312500001
dc.identifier.wosqualityQ3
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherRoyal Soc Chemistry
dc.relation.ispartofNew Journal of Chemistry
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WOS_20250329
dc.subjectHeterocyclic Carbene Complexes
dc.subjectPalladium-Peppsi Complexes
dc.subjectProtein-Protein
dc.subjectSuzuki-Miyaura
dc.subjectStructural-Characterization
dc.subjectHeteroaromatic-Compounds
dc.subjectDirect C5-Arylation
dc.subjectCrystal-Structure
dc.subjectAryl Bromides
dc.subjectBasis-Sets
dc.titleSubstituted NHC-PEPPSI-Pd(ii) complexes: synthesis, characterization, DFT calculations and catalytic application in thiazole C-H arylation
dc.typeArticle

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