The nature of Pd–carbene and Pd–halogen bonds in (bisNHC)PdX₂ type catalysts: insights from density functional theory

Abstract

Pd–carbene and Pd–halogen play a key role in the catalytic activity of (bisNHC)PdX₂ complexes and they can be fine-tuned with proper substitution in the carbene moiety and choosing a weakly coordinating halide ion.