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Title: Hydrogen abstraction from CH3NH2, (CH3)(2)NH, and (CH3)(3)N by H<(O)over dot>(2) radicals: A theoretical study
Journal: Chem. Phys. Lett.
Volume: 691
Page(s): 307 - 313
Year: 2018
Reference type: Journal article
Squib: 2018SHI/SHA307-313
Reaction:
(CH3)2NH + HO2 → Other Products + H2O2
Reaction order:
2
Temperature:
500 - 2500
K
Rate expression:
4.3x10-14 [cm3/molecule s] (T/298 K)2.85 e-73267 [J/mole]/RT
Category: Theory
Data type:
Transition state theory
Pressure dependence:
Rate constant is pressure independent
Comments:
Reaction potential energy surface was studied using quantum chemistry and rate constants were calculated using variational transition state theory with tunneling correction. Channel-specific rate constants and branching ratios are presented in graphical format only.
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Rate constant values calculated from the Arrhenius expression:
| T (K) | k(T) [cm3/molecule s] |
|---|---|
| 500 | 4.17E-21 |
| 600 | 1.32E-19 |
| 700 | 1.67E-18 |
| 800 | 1.18E-17 |
| 900 | 5.61E-17 |
| 1000 | 2.02E-16 |
| 1100 | 5.90E-16 |
| 1200 | 1.47E-15 |
| 1300 | 3.26E-15 |
| 1400 | 6.53E-15 |
| 1500 | 1.21E-14 |
| 1600 | 2.10E-14 |
| 1700 | 3.45E-14 |
| 1800 | 5.41E-14 |
| 1900 | 8.17E-14 |
| 2000 | 1.19E-13 |
| 2100 | 1.69E-13 |
| 2200 | 2.34E-13 |
| 2300 | 3.15E-13 |
| 2400 | 4.18E-13 |
| 2500 | 5.44E-13 |