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. 2020 Apr 16;10(25):14937–14943. doi: 10.1039/d0ra02681f

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