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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
Rate expression:
no rate data available
Category: Theory
Data type:
Ab initio
Pressure dependence:
Rate constant is pressure independent
Comments:
No reaction rate given.
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).
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