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Author(s):   Wang, Q.-D.
Title:   Theoretical studies on the hydrogen abstraction reactions of methyl esters with HO2 radical and the following beta-scission reactions
Journal:   J. Phys. Org. Chem.
Volume:   30
Year:   2017
Reference type:   Journal article
Squib:   2017WAN3668

Reaction:   CH3CH=C(·)CH2C(O)OCH31,2-butadiene + CH3OC(·)(O)
Reaction order:   1
Temperature:   500 - 2000 K
Rate expression:   6.67x1014 [s-1] (T/298 K)0.31 e-123169 [J/mole]/RT
Category:  Theory
Data type:   Transition state theory
Pressure dependence:   Rate constant is high pressure limit
Comments:   Reaction potential energy surface was studied using quantum chemistry and rate constants were calculated using transition state theory with tunneling correction.

View full bibliographic record.

Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [s-1]
500 1.06E2
600 1.57E4
700 5.60E5
800 8.22E6
900 6.67E7
1000 3.58E8
1100 1.42E9
1200 4.47E9
1300 1.18E10
1400 2.73E10
1500 5.66E10
1600 1.07E11
1700 1.88E11
1800 3.10E11
1900 4.87E11
2000 7.30E11