Table 1.
ΔG°HAT (kcal mol−1) and ΔG‡HAT (kcal mol−1) in gas-phase, water and benzene, for the scavenging of HO•, HOO•, CH3O•, CH3OO• and CH2=CHOO• through HAT from the OH group linked to C9 in metabolite MX (see Scheme 4). Level of theory: (SMD)-M06-2X/6‐311+G(d,p)//M06-2X/6-31G(d).
| ΔG°HAT | ΔG‡HAT | ΔG°HAT,water | ΔG‡HAT,water | ΔG°HAT,benzene | ΔG‡HAT,benzene | |
|---|---|---|---|---|---|---|
| HO• | −37.3 | 4.0 | −40.8 | 5.6 | −38.6 | 5.3 |
| HOO• | −5.7 | 12.9 | −8.3 | 14.3 | −6.5 | 14.8 |
| CH3O• | −22.8 | 8.7 | −25.7 | 16.1 | −23.5 | 10.2 |
| CH3OO• | −4.1 | 19.8 | −7.1 | 15.1 | −4.7 | 21.4 |
| CH2 = CHOO• | −7.0 | 12.7 | −10.6 | 10.4 | −8.0 | 14.3 |