From: A theoretical study on toluene oxidization by OH radical
Reaction | Rate determining step | Ea (kJ/mol) | Arrenius expression (s−1 M−1) |
---|---|---|---|
Path1 | IS+·OH → IM1 + H2O | 10.80 | k = 6.66 × 1012 exp (− 1298.59/T) |
IS+·OH → IM2 + H2O | 13.66 | k = 6.00 × 1012 exp (− 1642.61/T) | |
Path2 | IS+·OH → IM6 | 2.79 | k = 3.91 × 1013 exp (− 335.47/T) |
IS+·OH → IM7 | 1.42 | k = 1.15 × 1013 exp (− 170.71/T) | |
Path3-1 | IS+·OH → IM8 + H2O | 9.14 | k = 4.03 × 1012 exp (− 1099.27/T) |
Path3-2 | FS8+·OH → IM14 | 0.56 | k = 6.65 × 1011 exp (− 67.73/T) |
FS8+·OH → IM15 | 2.38 | k = 2.34 × 1012 exp (− 286.01/T) |