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. 2023 Feb 20;13(9):6153–6159. doi: 10.1039/d3ra00458a

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