Table 3. Gibbs Free Energies of Activation (ΔG⧧) for the Initial Attack of the HO–FeV=O Moiety on Nitrobenzene, Calculated for All Models of the Active Site Relative to Reactant Complexa.
| ΔG⧧ [kcal mol–1] |
|||
|---|---|---|---|
| O1–C2 attack | O–C1 attack | O–C2 attack | |
| model 1 | 7.0 (13.1) | 9.8 (15.8) | 6.3 (12.3) |
| model 2 | 2.4 (11.2) | 6.5 (15.3) | 4.0 (12.8) |
| model 3 | 8.0 (14.6) | 7.1 (13.7) | 4.4 (11.0) |
| model 4 | 7.4 (11.5) | 8.3 (12.4) | 5.9 (10.0) |
a
In parentheses, values calculated relative to the FeIII–OOH reactant complex are given.