Theoretical aspects of palladium-catalysed carbon–carbon cross-coupling reactions

Palladium-catalysed processes for the formation of carbon-carbon bonds, i.e., coupling reactions of organic halides (R(1)X) and main-group organometallic compounds (R(2)M) are most frequently applied in synthesizing biologically and pharmaceutically important organic molecules. In this article, we provide a critical review on theoretical studies of the palladium-catalysed carbon-carbon cross-coupling reactions, and give an up-to-date summary of the current understanding of the cross-coupling reactions from a theoretical point of view (108 references).