Computational studies on heteroatom-assisted C–H activation and functionalisation at group 8 and 9 metal centres

This chapter surveys computational studies on heteroatom-assisted C-H activation at group 8 and 9 metal centres and will cover the literature since 2009. The chapter first considers work where the mechanism of the C-H activation step is the primary concern and categorizes these into intramolecular (with directing groups) and intermolecular processes. Studies on C-H activation and functionalization will be presented, classified in terms of the nature of the functionalization process (oxidative coupling to form heterocycles, alkenylation and amination).