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Table 5 Arrhenius expressions and activation energies (Ea) for each initial step reaction in the 303–340 K temperature range

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)