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Title: The reaction between propene and hydroxyl
Journal: Phys. Chem. Chem. Phys.
Volume: 11
Page(s): 11040 - 11053
Year: 2009
Reference type: Journal article
Squib: 2009ZAD/JAS11040-11053
Reaction:
CH3CH=CH2 + ·OH → CH3CHO + ·CH3
Reaction order:
2
Temperature:
50.00 - 3000
K
Pressure: 1.33E-3 - 101 bar
Rate expression:
no rate data available
Category: Theory
Data type:
Transition state theory
Pressure dependence:
Rate constant is low pressure limit
Comments:
Reaction potential energy surface was studied using quantum chemistry and rate constants were calculated using transition state theory, RRKM, and master equation. Arrhenius expressions for different pressures in the 1 - 76000 Torr range are reported in tabular format. The temperature dependence of the low-pressure-limit (zero pressure) rate constant is parameterized with the following expression: k(T) = 1.48×10-2 T-4.56 exp(-464 cal/mol / RT) + 1.27×10-21 T2.24 exp(+1676 cal/mol / RT) cm3 molecule-1 s-1 (T = 50 - 3000 K).
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