Calculated ΔG≠, κ and kEck for the HOO˙ scavenging of the diterpenes in the gas phase at the M06-2X/6-31+G(d,p) level.
Reactions | ΔG≠ | κ | k Eck |
---|---|---|---|
1–O12–H + HOO˙ | 14.2 | 210.7 | 5.18 × 104 |
2–O12–H + HOO˙ | 14.3 | 144.4 | 2.77 × 104 |
3–O12–H + HOO˙ | 19.4 | 16.9 | 6.63 × 10−1 |
4–C16–H + HOO˙ | 17.3 | 226.3 | 3.14 × 102 |
5–O12–H + HOO˙ | 14.3 | 231.1 | 4.70 × 104 |
6–O12–H + HOO˙ | 9.3 | 50.0 | 4.58 × 107 |
6–O13–H + HOO˙ | 9.6 | 62.6 | 3.55 × 107 |
7–O12–H + HOO˙ | 11.2 | 51.2 | 3.92 × 106 |
8–C3–H + HOO˙ | 17.4 | 17.9 | 2.11 × 101 |
9–C13–H + HOO˙ | 23.0 | 247.9 | 2.29 × 10−2 |