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Title: Intramolecular Hydrogen Migration in Alkylperoxy and Hydroperoxyalkylperoxy Radicals: Accurate Treatment of Hindered Rotors
Journal: J. Phys. Chem. A
Volume: 114
Page(s): 5689 - 5701
Year: 2010
Reference type: Journal article
Squib: 2010SHA/RAM5689-5701
Reaction:
(CH3)2CHO2 → (CH3)2C(·)OOH
Reaction order:
1
Temperature:
300 - 1500
K
Rate expression:
1.58x1012 [s-1] (T/298 K)1.00 e-161084 [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] |
|---|---|
| 300 | 1.43E-16 |
| 400 | 1.96E-9 |
| 500 | 3.94E-5 |
| 600 | 3.01E-2 |
| 700 | 3.54E0 |
| 800 | 1.29E2 |
| 900 | 2.14E3 |
| 1000 | 2.04E4 |
| 1100 | 1.31E5 |
| 1200 | 6.19E5 |
| 1300 | 2.32E6 |
| 1400 | 7.25E6 |
| 1500 | 1.95E7 |