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. 2024 Mar 13;121(12):e2319799121. doi: 10.1073/pnas.2319799121

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Copyright © 2024 the Author(s). Published by PNAS.

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Fig. 2. — Out-of-plane distances of the Fe=O and the CH₃CN units relative to the N4 plane (B97-D3/TZ2P) for S = 1 and S = 2 states of TMC-anti and TMC-syn, for Fe=O reactants, and transition states of HAT (DHA, c-C₆H₁₀) and OAT (PhSMe, styrene) substrates. Shown with dotted lines are the distances between iron and the axial CH₃CN. Also indicated (in red, next to the Fe=O unit) are the Fe-oop distances.