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. Author manuscript; available in PMC: 2022 Aug 19.
Published in final edited form as: J Org Chem. 2021 Aug 19;86(17):12237–12246. doi: 10.1021/acs.joc.1c01545

Table 2.

Reaction Free Energies for Transformations 29_X → 21_X (ΔG1) and 21_X → 22_X (ΔG2) and Activation Free Energy for the First Redox Step (Transformation 22_X → TS22–23_X, ΔG‡1). Free Energies Calculated by SMD/M06-2X/def2-TZVP//SMD/M06-2X/LANL2DZ(d),6-31G(d) in Chloroform Are Given in kcal/mol

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X ΔG1 ΔG1 ΔG‡1 ΔG‡t
OTf 0.8 6.7 14.2 21.7
TFA 2.0 11.0 17.6 30.6
OAc 0.8 15.3 18.4 34.5