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Title: A computational investigation on the HO2 and isopropyl peroxy radical reaction: Mechanism and kinetics
Journal: Chem. Phys. Lett.
Volume: 749
Page(s):
Year: 2020
Reference type: Journal article
Squib: 2020YAN/LIN137442
Reaction:
HO2 + (CH3)2CHO2 → Products
Reaction order:
2
Temperature:
258 - 378
K
Rate expression:
1.62x10-15 [cm3/molecule s] (T/298 K)2.31 e18832 [J/mole]/RT
Category: Theory
Data type:
Transition state theory
Pressure dependence:
Rate constant is pressure independent
Comments:
Reaction potential energy surface was studied using quantum chemistry and rate constants were calculated using transition state theory. The channel producing 2-hydroperoxypropane and O2 is dominant, other channels are negligible. Rate constants for these negligible product channels are given in a tabular format, without Arrhenius dependences.
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Rate constant values calculated from the Arrhenius expression:
| T (K) | k(T) [cm3/molecule s] |
|---|---|
| 258 | 7.57E-12 |
| 275 | 5.10E-12 |
| 300 | 3.14E-12 |
| 325 | 2.11E-12 |
| 350 | 1.52E-12 |
| 375 | 1.16E-12 |
| 378 | 1.13E-12 |