Synthesis, Characterization, and Catalytic Study of Caffeine-Derived N-heterocyclic Carbene Palladium Complexes

Homo-and heterodicarbene palladium complexes bearing caffeine-derived N-heterocyclic carbene ligands were synthesized and fully characterized by NMR spectroscopy, mass spectrometry, and X-ray diffraction analysis. The superior acidity of the alkylated caffeine-based salts also allowed the isolation of zwitterionic caffeine monocarbene palladium complexes, which showed outperforming catalytic activities in the cyanation reactions of aryl halides.

Automated summary

Homo- and heterodicarbene palladium complexes with caffeine-derived N-heterocyclic carbene ligands were synthesized and characterized. The alkylated caffeine-based salts also exhibited superior acidity, allowing the isolation of zwitterionic caffeine monocarbene palladium complexes with outstanding catalytic activity in the cyanation reactions of aryl halides.