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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
Page(s):
Year: 2017
Reference type: Journal article
Squib: 2017WAN3668
Reaction:
CH3CH=C(·)CH2C(O)OCH3 → 1,2-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 |