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see ref 4
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84908246704
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note
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Average torsion angle refers to the average dihedral angle measured for atoms C3-C4-C7-C8 and C5-C4-C7-C12.
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29
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84908223772
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note
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EPR hyperfine coupling constants reported have an assumed error margin of ∼±0.05 G.
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30
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84908237328
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note
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The correlation in ref 9a used bond dissociation enthalpies (BDEs), which were determined from equilibration experiments. ΔBDE values were obtained from these equilibrium constants and then converted to BDEs using a gas-phase BDE of tBu3ArO-H. Here, we take their equilibrium constants to be ΔBDFEs and scale them to the reported BDFE of tBu3ArO-H in benzene.3
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32
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84908230286
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note
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(b) Values reported in (a): E1/2 (tBu2PhArO•-) = - 0.014 V; E1/2(tBu3ArO•-) = -0.059 V (both vs Ag/AgCl; in 9:1 MeCN/H2O; 0.01m [Me4N+][OH-], 0.01m [Me4N+][Cl-]).
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33
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84908230155
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note
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The pKa of tBu2PhArO-H is taken to be roughly equal to the pKa of tBu3ArO-H (∼28 in MeCN; ref 3) since their BDFEs and E° are roughly equivalent.
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34
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84908245060
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note
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CG is a constant that contains the free energy of formation of H•, free energy of solvation of H•, as well as the nature of the electrode. In MeCN, CG = 54.9 kcal mol-1. A more detailed description can be found in ref 3.
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