C-H Bond Activation in Transition Metal Species from a Computational Perspective

Several researchers conducted studies to investigate C-H bond activation in transition metal species from a computational perspective. It was demonstrated that homogeneous catalysis mediated by transition metal complexes was one of the most efficient ways to achieve high activity and control of the selectivity in C-H activation. Different strategies were designed to achieve selective activation, as the C-H bond was a poor Lewis base. It was demonstrated that selectivity was induced by an external partner, such as an added base as in the concerted metalation-deprotonation (CMD) mechanism or the ampiphilic metal-ligand activation (AMLA). The computational studies of catalytic cycles for C-H functionalization processes were also described in the studies.