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. Author manuscript; available in PMC: 2021 Oct 21.
Published in final edited form as: J Am Chem Soc. 2020 Oct 8;142(42):17981–17988. doi: 10.1021/jacs.0c04388

Figure 2.

Figure 2.

Left panel: free energies (in kcal/mol) and transition structures of C-H abstraction from substrate models A and B. Right panel: substrate models C and D (top) and the respective transition structures with transition state free energy barriers (ΔG‡) and difference from A-TS (ΔΔG‡) for C-TS and D-TS (bottom).