Table 4 Initial steps of each reaction pathway, their activation free energies, and reaction rate constants at various temperatures
From: A theoretical study on toluene oxidization by OH radical
T | 1000/T | k(s−1 M−1) | ||||||
|---|---|---|---|---|---|---|---|---|
Path1 | Path2 | Path3-1 | Path3-2 | |||||
IS+·OH → IM1 + H2O | IS+·OH → IM2 + H2O | IS+·OH → IM6 | IS+·OH → IM7 | IS+·OH → IM8 + H2O | FS8+·OH → IM14 | FS8+·OH → IM15 | ||
303 | 3.30 | 9.17 × 1010 | 2.66 × 1010 | 1.29 × 1012 | 6.56 × 1012 | 1.07 × 1011 | 5.32 × 1011 | 9.10 × 1011 |
305 | 3.28 | 9.43 × 1010 | 2.75 × 1010 | 1.30 × 1012 | 6.61 × 1012 | 1.10 × 1011 | 5.32 × 1011 | 9.16 × 1011 |
310 | 3.23 | 1.01 × 1011 | 3.00 × 1010 | 1.32 × 1012 | 6.66 × 1012 | 1.16 × 1011 | 5.34 × 1011 | 9.30 × 1011 |
315 | 3.17 | 1.08 × 1011 | 3.26 × 1010 | 1.35 × 1012 | 6.71 × 1012 | 1.23 × 1011 | 5.36 × 1011 | 9.42 × 1011 |
320 | 3.13 | 1.15 × 1011 | 3.54 × 1010 | 1.37 × 1012 | 6.77 × 1012 | 1.30 × 1011 | 5.38 × 1011 | 9.56 × 1011 |
325 | 3.08 | 1.22 × 1011 | 3.83 × 1010 | 1.39 × 1012 | 6.83 × 1012 | 1.37 × 1011 | 5.39 × 1011 | 9.70 × 1011 |
330 | 3.03 | 1.30 × 1011 | 4.14 × 1010 | 1.41 × 1012 | 6.89 × 1012 | 1.44 × 1011 | 5.41 × 1011 | 9.83 × 1011 |
335 | 2.99 | 1.38 × 1011 | 4.45 × 1010 | 1.44 × 1012 | 6.95 × 1012 | 1.51 × 1011 | 5.43 × 1011 | 9.96 × 1011 |
340 | 2.94 | 1.46 × 1011 | 4.79 × 1010 | 1.46 × 1012 | 6.98 × 1012 | 1.59 × 1011 | 5.45 × 1011 | 1.01 × 1012 |