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

Table 8. 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 Reactions of the Complexes with the O2•– and Asc in Water at pH = 7.4.

        O2•–
Asc
Species Forma Site ΔE   ΔG λ ΔG k ΔE ΔG λ ΔG k
Cu2+(H2O)4 8.9 –21.1 39.7 2.2 3.72 × 109 18.0 –6.3 31.7 5.1 8.28 × 108
His mono uni C11 6.4 –25.4 41.0 1.5 1.40 × 109 15.5 26.1 32.3 3.6 1.52 × 109
C12 6.6 –25.5 41.3 1.5 1.39 × 109 15.7 –10.7 32.6 3.7 1.50 × 109
bi C11C12 2.7 –31.2 43.2 0.8 1.42 × 109 11.8 –16.5 34.6 2.4 1.73 × 109
bis   C11C12 –3.2 –28.6 34.5 0.3 1.33 × 109 5.9 –13.8 25.6 1.4 1.60 × 109
His2– bis   C11C12 21.3 –10.0 40.3 5.7 3.04 × 108 30.4 4.8 31.4 10.4 1.39 × 105
a

The nomenclature follows standard coordination chemistry conventions.