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. 2025 Feb 25;90(9):3257–3268. doi: 10.1021/acs.joc.4c02837

Table 9. Energies of Reactions (ΔE, in kcal mol–1), Gibbs Free Energies of Reaction (ΔG, in kcal mol–1), Reorganization Energies (λ, in kcal mol–1), Activation Energies (ΔG, in kcal mol–1), and Rate Constants (k, M–1 s–1), for the SET Pathways of the Complexes with OH under Studied Conditions.

Species Form Site ΔE ΔG λ ΔG K
His mono uni C11 30.9 16.6 24.4 17.2 1.42 × 10°
C12 29.3 16.8 22.5 17.2 1.53 × 10°
bi C11C12 34.1 11.4 32.7 14.9 7.27 × 101
Bis C11C12 39.5 14.9 34.7 17.7 6.59 × 10–1
His2– Bis C11C12 13.6 –4.0 27.6 5.0 9.58 × 108