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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 → ·CH2CH(OOH)CH3
Reaction order:
1
Temperature:
300 - 1500
K
Rate expression:
2.35x1011 [s-1] (T/298 K)1.75 e-135143 [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 | 7.02E-13 |
| 400 | 8.86E-7 |
| 500 | 4.43E-3 |
| 600 | 1.37E0 |
| 700 | 8.63E1 |
| 800 | 1.99E3 |
| 900 | 2.33E4 |
| 1000 | 1.71E5 |
| 1100 | 8.84E5 |
| 1200 | 3.53E6 |
| 1300 | 1.15E7 |
| 1400 | 3.20E7 |
| 1500 | 7.83E7 |