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

Key Points

• The aim is to synthesize and characterize NHC–PEPPSI–Pd(II) complexes to evaluate their catalytic efficiency.
• Synthesis of functionalized benzimidazolium salts and Pd(II)NHC complexes
• Characterization using FT-IR, 1H NMR, and 13C NMR spectroscopy
• Conducting DFT calculations to understand properties and behavior in reactions
• Testing catalytic activity in thiazole C–H arylation reactions
• Successfully synthesized PEPPSI-type Pd(II)NHC complexes 3a-g
• Characterizations confirm structure and purity of the complexes
• DFT calculations indicate favorable reaction pathways
• Catalytic applications demonstrate high efficiency in thiazole C–H arylation with optimal conditions.