Palladium-Catalyzed Direct α‑C(sp3) Heteroarylation of Ketones under Microwave Irradiation

Heteroaryl compounds
are valuable building blocks in medicinal
chemistry and chemical industry. A palladium-catalyzed direct α-C­(sp3)
heteroarylation of ketones under microwave irradiation is developed
and reported in this study. Under optimized conditions, twenty-eight
(28) heteroarylated ketones were prepared in this study to demonstrate
the substrate scope of this reaction. The ground-state optimized structure
of Pd(0) active catalyst with 2-dicyclohexylphosphino-2′,4′,6′-triisopropylbiphenyl
(XPhos) in toluene, and the products of its reaction with 3-bromopyridine
and acetophenone were studied using all-atom density functional theory.
This study provided insightful information for palladium catalytic
system design to generate heteroaryl compounds.