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Author(s):   Shi, J.C.; Shang, Y.L.; Du, S.Y.; Luo, S.N.
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.

View full bibliographic record.

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