Fig. 5: DFT optimized structures of the transition states.

A Optimized structures of the transition states for the radical addition with the single-state NiIII complex as the active species. B Triplet-state NiIII complex as the active species.
A Optimized structures of the transition states for the radical addition with the single-state NiIII complex as the active species. B Triplet-state NiIII complex as the active species.