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Title: Predictive Theory for the Addition and Insertion Kinetics of (CH2)-C1 Reacting with Unsaturated Hydrocarbons
Journal: J. Phys. Chem. A
Volume: 117
Page(s): 12677 - 12692
Year: 2013
Reference type: Journal article
Squib: 2013POL/KLI12677-12692
Reaction:
CH2=C=CH2 + ·CH2 → 1,2-butadiene
Reaction order:
2
Temperature:
200 - 2000
K
Rate expression:
6.58x10-12 [cm3/molecule s] (T/298 K)0.47 e7289 [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 variational transition state theory.
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Rate constant values calculated from the Arrhenius expression:
| T (K) | k(T) [cm3/molecule s] |
|---|---|
| 200 | 4.37E-10 |
| 300 | 1.23E-10 |
| 400 | 6.75E-11 |
| 500 | 4.83E-11 |
| 600 | 3.92E-11 |
| 700 | 3.42E-11 |
| 800 | 3.11E-11 |
| 900 | 2.91E-11 |
| 1000 | 2.77E-11 |
| 1100 | 2.68E-11 |
| 1200 | 2.61E-11 |
| 1300 | 2.56E-11 |
| 1400 | 2.53E-11 |
| 1500 | 2.50E-11 |
| 1600 | 2.48E-11 |
| 1700 | 2.47E-11 |
| 1800 | 2.47E-11 |
| 1900 | 2.47E-11 |
| 2000 | 2.47E-11 |