The computed ΔG0 (in kcal mol−1) of the HOO˙ + GLD following the formal hydrogen transfer (FHT), proton loss (PL) and single electron transfer (SET) reactions in the studied media (G: the gas phase; P: pentyl ethanoate; W: water).
| Positions | FHT | PL | SET | ||||||
|---|---|---|---|---|---|---|---|---|---|
| G | P | W | G | P | W | G | P | W | |
| C2–H | 48.3 | 25.8 | 41.3 | 143.1 | 60.7 | 54.3 | |||
| C5–H | 24.4 | 25.9 | 23.7 | ||||||
| C8–H | 26.5 | 26.5 | 38.6 | ||||||
| C10–H | 27.2 | 51.5 | 25.2 | ||||||
| C11–H | 53.1 | 27.1 | 42.0 | ||||||
| C13–H | 10.9 | 12.9 | 10.6 | ||||||
| C14–H | 4.1 | 4.8 | 1.7 | ||||||
| O9–H | −3.6 | −4.3 | −7.3 | 188.4 | 130.2 | 89.3 | |||
| N–H | 3.0 | 3.7 | 0.1 | ||||||