Palladium-catalysed processes for the formation of carbon–carbon bonds, i.e., coupling reactions of organic halides (R¹X) and main-group organometallic compounds (R²M) 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).

In this feature article, we discuss selected recent aspects of metal boryl (M–BR₂) chemistry pertaining, in particular, to the role of late and post-transition metal boryl complexes in various catalytic processes. The exceptionally strong σ-donor properties of boryl ligands and their related nucleophilic behaviour are highlighted.