Figure 6.

Optimized geometries, relevant spin populations, and bond lengths (Å) of the key stationary points located along the reaction pathway depicted in Figure 5: TS1, transition state for the initial attack of the iron(V)–oxo intermediate on the carbon–carbon double bond; INT1 radical intermediate formed upon the formation of a single C–O bond; TS2 transition state for the oxygen attack on the C₁ carbon yielding the cis-dihydrodiol PC. Spin population for nitrobenzene (NBZ) was summed over all atoms of the ring and the nitro group.