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 |