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. Author manuscript; available in PMC: 2020 Nov 5.
Published in final edited form as: J Am Chem Soc. 2020 Oct 26;142(44):18886–18896. doi: 10.1021/jacs.0c08903

Figure 5:

Figure 5:

LUMO contours at the transition state for the (left) 140° SP complex and (right) 120° SP complexes. The σ and π contributions to each structure were calculated using the angle between the Fe-O and O-H-C vectors, where the Fe-O vector is along the oxygen pz and the perpendicular vector is along the oxygen px orbital. The corresponding angles are 35° for the 140° complexes, which corresponds to 60% σ and 40% π, and 75° for the 120° complexes, which corresponds to 20% σ and 80% π.