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Accessibility information
Author(s):   Zhou, Y.Z.; Li, S.; Li, Q.S.; Zhang, S.W.
Title:   Theoretical investigation of the decarboxylation reaction of CH3CO2 radical
Journal:   J. Mol. Struct. Theochem
Volume:   854
Page(s):   40 - 45
Year:   2008
Reference type:   Journal article
Squib:   2008ZHO/LI40-45

Reaction:   CH3C(O)O → CO2 + ·CH3
Reaction order:   1
Temperature:   200 - 3000 K
Rate expression:   1.17x1012 [s-1] (T/298 K)0.29 e-19157 [J/mole]/RT
Category:  Theory
Data type:   Transition state theory
Comments:   The thermal rate constants of channel CH3CO2(A')-> CH3 + CO2 were evaluated based on the electronic structure and energy information from the PMP4/6-311+G(3df,3pd)//MP2/6-311+G(2df,2p) level of theory with microcanonical variational transition state theory (μVT)

View full bibliographic record.


Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [s-1]
200 1.04E7
300 5.43E8
400 4.03E9
500 1.36E10
600 3.10E10
700 5.61E10
800 8.80E10
900 1.25E11
1000 1.67E11
1100 2.12E11
1200 2.59E11
1300 3.07E11
1400 3.56E11
1500 4.06E11
1600 4.55E11
1700 5.04E11
1800 5.53E11
1900 6.01E11
2000 6.48E11
2100 6.95E11
2200 7.40E11
2300 7.85E11
2400 8.29E11
2500 8.72E11
2600 9.14E11
2700 9.55E11
2800 9.95E11
2900 1.03E12
3000 1.07E12