Calculated activation Gibbs free energies (ΔG‡, kcal mol−1), tunnelling corrections (κ), kEck, koverall (M−1 s−1) and branching ratios (Γ, %) for the HOO˙ scavenging of the FMT in water following the SET pathway.
| Comp. | States | ΔG‡ | κ | k D | k app | f | k f | Γ |
|---|---|---|---|---|---|---|---|---|
| 6-FMT | HA− | 29.8 | 17.0 | 8.80 × 109 | 9.50 × 10−10 | 0.684 | 6.50 × 10−10 | 0.0 |
| A2– | 6.4 | 12.9 | 8.80 × 109 | 1.20 × 108 | 0.305 | 3.66 × 107 | 100.0 | |
| 3.66 × 107 | Chem | |||||||
| 10-FMT | HA− | 33.5 | 15.9 | 8.70 × 109 | 1.70 × 10−12 | 0.978 | 1.66 × 10−12 | 0.0 |
| A2− | 5.6 | 16.0 | 8.70 × 109 | 4.50 × 108 | 0.021 | 9.45 × 106 | 100.0 | |
| 9.45 × 106 | Chem | |||||||