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Accessibility information
Author(s):   Hou, H.;Li, Y.Z.;Wang, B.S.
Title:   Computational study of the reaction of atomic oxygen with acetone in the gas phase
Journal:   J. Phys. Chem. A
Volume:   110
Page(s):   13163 - 13171
Year:   2006
Reference type:   Journal article
Squib:   2006HOU/LI13163-13171

Reaction:   Acetone + CH3C(O)CH2(·) + ·OH
Reaction order:   2
Temperature:   200 - 3000 K
Rate expression:   7.04x10-14 [cm3/molecule s] (T/298 K)3.71 e-10717 [J/mole]/RT
Category:  Theory
Data type:   Transition state theory
Pressure dependence:   None reported
Comments:   Ab initio study, using quantum chemistry methods and transition state theory (TST). G3MP2//MP2/6-311G(d,p) energies. O + CH3COCH3 -> CH3COCH2 + OH Ea = 8.77kcal/mol DrH = -4.87kcal/mol No uncertainties reported.

View full bibliographic record.

Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [cm3/molecule s]
200 2.55E-17
300 9.83E-16
400 8.37E-15
500 3.65E-14
600 1.10E-13
700 2.65E-13
800 5.48E-13
900 1.02E-12
1000 1.73E-12
1100 2.77E-12
1200 4.22E-12
1300 6.17E-12
1400 8.72E-12
1500 1.20E-11
1600 1.61E-11
1700 2.11E-11
1800 2.72E-11
1900 3.45E-11
2000 4.32E-11
2100 5.34E-11
2200 6.52E-11
2300 7.89E-11
2400 9.46E-11
2500 1.12E-10
2600 1.33E-10
2700 1.55E-10
2800 1.81E-10
2900 2.09E-10
3000 2.41E-10