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Author(s):   Tiu, G.C.;Tao, F.M.
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 + ClCH3C(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) )

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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