Table 2. Calculated ΔG° (kcal mol–1) of the AS + HOO• Reactions Following the Studied Pathways (FHT, Lose Proton (LP), and SET Mechanisms) in the Studied Media.
| FHT |
LP |
SET |
||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| positions | G | D | P | W | G | D | P | W | G | D | P | W |
| C1–H | –3.9 | –2.8 | –3.5 | –4.9 | 160.6 | 52.1 | 73.4 | 29.0 | ||||
| C2–H | 5.6 | 5.8 | 5.5 | 3.2 | ||||||||
| C3–H | 9.1 | 8.9 | 8.7 | 6.5 | ||||||||
| C4–H | 0.3 | 0.7 | 0.2 | –1.7 | ||||||||
| C11–H | 5.7 | 6.4 | 5.9 | 3.9 | ||||||||
| C12–H | 13.0 | 13.7 | 13.3 | 11.1 | ||||||||
| C14–H | 13.7 | 14.9 | 14.2 | 12.3 | ||||||||
| C15–H | 4.3 | 5.0 | 4.7 | 2.5 | ||||||||
| O2–H | 20.0 | 18.9 | 19.1 | 18.5 | ||||||||
| O3–H | 19.0 | 18.5 | 18.5 | 17.6 | ||||||||
| O7–H | 0.0 | –0.9 | –1.1 | –3.0 | 187.3 | 83.4 | 104.2 | 55.4 | ||||