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 | |