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Author(s):   Ji, Y.M.; Zhao, X.L.; Liu, J.Y.; Wang, Y.; Li, Z.S.
Title:   Theoretical dynamic studies on the reactions of CH3C(O)CH3-nCln (n=0-3) with the chlorine atom
Journal:   J. Comput. Chem.
Volume:   29
Page(s):   809 - 819
Year:   2008
Reference type:   Journal article
Squib:   2008JI/ZHA809-819

Reaction:   Acetone + ·Cl → Products
Reaction order:   2
Temperature:   200 - 360 K
Rate expression:   1.21x10-12 [cm3/molecule s] (T/298 K)3.05 e-1548 [J/mole]/RT
Category:  Theory
Data type:   Ab initio
Comments:   The rate constant was calculated using canonical variational transition state theory (CVT) plus the small-curvature tunneling correction (SCT).

View full bibliographic record.

Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [cm3/molecule s]
200 1.42E-13
225 2.25E-13
250 3.37E-13
275 4.83E-13
300 6.66E-13
325 8.92E-13
350 1.16E-12
360 1.29E-12