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. Author manuscript; available in PMC: 2018 May 29.
Published in final edited form as: J Am Chem Soc. 2018 Apr 11;140(16):5544–5559. doi: 10.1021/jacs.8b01822

Figure 5.

Figure 5

Calculated mechanism of cis-dihydroxylation by BZDOp. All energies given are Gibbs free energy. The reaction was calculated on the S = 5/2 surface (red lines) and S = 3/2 surface (green lines). Schematics of the structures along the reaction coordinate are given and labeled at the bottom, with the DFT structures shown in Figure S5 and FMOs given in Figure S6. The electronic structure schemes for the Fe d orbitals, the substrate π orbital involved in the reaction, and the OH group are given at the bottom for the final four structures corresponding to the lowest energy spin state.