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Title: High-Pressure Rate Rules for Alkyl + O-2 Reactions. 2. The Isomerization, Cyclic Ether Formation, and beta-Scission Reactions of Hydroperoxy Alkyl Radicals
Journal: J. Phys. Chem. A
Volume: 116
Page(s): 5068 - 5089
Year: 2012
Reference type: Journal article
Squib: 2012VIL/HUY5068-5089
Reaction:
CH3CH2CH2C(·)HCH(CH3)OOH → HO2 + (Z)-2-C6H12
Reaction order:
1
Temperature:
300 - 1500
K
Rate expression:
2.08x1012 [s-1] (T/298 K)0.46 e-66526 [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 | 5.44E0 |
| 400 | 4.88E3 |
| 500 | 2.96E5 |
| 600 | 4.63E6 |
| 700 | 3.34E7 |
| 800 | 1.48E8 |
| 900 | 4.75E8 |
| 1000 | 1.21E9 |
| 1100 | 2.62E9 |
| 1200 | 5.01E9 |
| 1300 | 8.68E9 |
| 1400 | 1.39E10 |
| 1500 | 2.11E10 |