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

Calculated activation Gibbs free energies (ΔG, kcal mol−1), tunneling corrections (κ), kEck, koverall (M−1 s−1) and branching ratios (Γ, %) for the HOO˙ scavenging of the FMT in pentyl ethanoate.

Mechanism Position ΔG κ k Eck k app Γ
FHT 6-FMT–C5–H 19.8 116.6 24.0 24.0 99.6
6-FMT–O24–H 18.9 0.1 9.4 × 10−3 9.4 × 10−3 0.4
k overall 24.0
FHT 10-FMT-C5-H 19.1 43.2 2.50 2.50 9.7
10-FMT-O24–H 19.3 488.0 23.0 23.0 90.3
k overall 25.5