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Author(s):   da Silva, G.; Bozzelli, J.W.
Title:   Benzoxyl Radical Decomposition Kinetics: Formation of Benzaldehyde plus H, Phenyl + CH2O, and Benzene plus HCO
Journal:   J. Phys. Chem. A
Volume:   113
Page(s):   6979 - 6986
Year:   2009
Reference type:   Journal article
Squib:   2009DAS/BOZ6979-6986

Reaction:   2,5-cyclohexadien-4-formyl-1-yl → Benzene + HCO
Reaction order:   1
Temperature:   298 - 2000 K
Rate expression:   2.48x1013 [s-1] (T/298 K)0.23 e-72048 [J/mole]/RT
Category:  Theory
Data type:   Transition state theory
Pressure dependence:   Rate constant is high pressure limit
Comments:   Reaction potential energy surface was studied using quantum chemistry and rate constants were calculated using transition state theory and RRKM.

View full bibliographic record.

Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [s-1]
298 5.82E0
300 7.08E0
400 1.03E4
500 8.29E5
600 1.55E7
700 1.27E8
800 6.14E8
900 2.10E9
1000 5.64E9
1100 1.27E10
1200 2.49E10
1300 4.42E10
1400 7.24E10
1500 1.11E11
1600 1.62E11
1700 2.26E11
1800 3.03E11
1900 3.96E11
2000 5.03E11