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Title: High-Pressure Rate Rules for Alkyl + O-2 Reactions. 1. The Dissociation, Concerted Elimination, and Isomerization Channels of the Alkyl Peroxy Radical
Journal: J. Phys. Chem. A
Volume: 115
Page(s): 13425 - 13442
Year: 2011
Reference type: Journal article
Squib: 2011VIL/HUY13425-13442
Reaction:
(CH3)2CHO2 → CH3CH=CH2 + HO2
Reaction order:
1
Temperature:
300 - 1500
K
Rate expression:
1.2x1012 [s-1] (T/298 K)1.28 e-125520 [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.
View full bibliographic record.
Rate constant values calculated from the Arrhenius expression:
| T (K) | k(T) [s-1] |
|---|---|
| 300 | 1.69E-10 |
| 400 | 7.10E-5 |
| 500 | 1.79E-1 |
| 600 | 3.47E1 |
| 700 | 1.54E3 |
| 800 | 2.71E4 |
| 900 | 2.56E5 |
| 1000 | 1.57E6 |
| 1100 | 6.99E6 |
| 1200 | 2.45E7 |
| 1300 | 7.15E7 |
| 1400 | 1.80E8 |
| 1500 | 4.04E8 |