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Title: Theoretical mechanisms and kinetics of the hydrogen abstraction reaction of acetone by chlorine radical
Journal: Chem. Phys. Lett.
Volume: 428
Page(s): 42 - 48
Year: 2006
Reference type: Journal article
Squib: 2006TIU/TAO42-48
Reaction:
(CH3)2CO + Cl → CH3C(O)CH2(·) + HCl
Reaction order:
2
Temperature:
210 - 360
K
Rate expression:
9.68x10-12 [cm3/molecule s] e-3342 [J/mole]/RT
Category: Theory
Data type:
Ab initio
Pressure dependence:
Rate constant is pressure independent
Comments:
Ab initio study with density functional theory.
BB1K/6-31+G(d,p) energies.
2 Channels:
k1 - CH3C(O)CH3 + Cl -> CH3C(O)CH2 + HCl Ea = 5.11kcal/mol DrH = -1.63kcal/mol
k2 - CH3C(O)CH3 + Cl -> CH3C(O)Cl + CH3 Ea = 17.78kcal/mol DrH = 7.56kcal/mol
The first channel (k1) dominates, while the second channel (k2) is negligible. A rate of reaction is only given for the first channel (k1).
The rate is 120% - 216% of the experimental rates ( Orlando & Tyndall, JPCA 104,11578(2000) )
View full bibliographic record.
Rate constant values calculated from the Arrhenius expression:
| T (K) | k(T) [cm3/molecule s] |
|---|---|
| 210 | 1.43E-12 |
| 225 | 1.62E-12 |
| 250 | 1.94E-12 |
| 275 | 2.24E-12 |
| 300 | 2.53E-12 |
| 325 | 2.81E-12 |
| 350 | 3.07E-12 |
| 360 | 3.17E-12 |