Figure 10.

Oxo-transfer reaction coordinate of [Fe^IV=O(TBC)(CH₃CN)]²⁺ (S = 1 green, S = 2 light green) and [Fe^IV=O(TMC)(CH₃CN)]²⁺ (S = 1 black, S = 2 grey) with thioanisole. Energies given for ΔG (solv = acetonitrile) in units of kcal/mol, with the S = 1 ground state of each series defined as 0.0 kcal/mol. Transition states have been shifted right/left of center, based on the lengths of the Fe=O bond, to indicate reaction progress (Table 6).