Theoretical studies on the reductive elimination reaction mechanism from neutral palladium(IV) sulfinate complexes

摘要

Detailed reaction mechanisms of reductive elimination from neutral palladium(IV) sulfinate complex have been investigated with the aid of density functional theory calculations. The calculation results reveal that the neutral palladium(IV) sulfinate complexes have four possible reductive elimination pathways via the C–S, C–C, C–Cl, and desulfitative C–C bond formation to give different products, and the formation of the C–S bond-containing product is kinetically more favorable over the formation of other products. Present calculations provide new insights into the organopalladium(IV) chemistry and C–S bond activation.