Table 1. Calculated BDEs and ΔGo Values (in kcal/mol) of the Reactions of MA with HOO• Following the FHT Mechanism in the Gas Phase.
position | BDE | ΔGo |
---|---|---|
C3 | 77.2 | –8.3 |
C6 | 86.0 | 0.6 |
C7 | 93.4 | 7.8 |
C8 | 89.3 | 4.3 |
C9 | 101.4 | 15.7 |
N4 | 111.2 | 25.4 |
O11 | 84.8 | –0.8 |