Evren, EnesBoubakri, LamiaZouaghi, Mohamed OussamaGurbuz, NevinOzdemir, IsmailArfaoui, YoussefAttour, Anis2026-04-042026-04-0420261144-05461369-9261https://doi.org/10.1039/d5nj04117ahttps://hdl.handle.net/11616/109311In 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.eninfo:eu-repo/semantics/closedAccessHeterocyclic Carbene ComplexesPalladium-Peppsi ComplexesProtein-ProteinSuzuki-MiyauraStructural-CharacterizationHeteroaromatic-CompoundsDirect C5-ArylationCrystal-StructureAryl BromidesBasis-SetsArticle5083674369310.1039/d5nj04117a2-s2.0-105030922400Q2WOS:001684312500001Q3