Figure 12.

Comparison of low- and high-spin frontier molecular orbitals involved in the oxo-transfer reaction for [Fe^IV=O(TBC)(CH₃CN)]²⁺ (green) and [Fe^IV=O(TMC)(CH₃CN)]²⁺ (black) with thioanisole. From the S = 1 ground state, both electrons are transferred in a concerted process at similar rates. On the S = 2 surface, the electrons are transferred sequentially through a high-spin ferric transition state. The percent of electron transfer is given next to each transition state complex and in SI Table 8.