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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:   C6H5CH2O· → 2,5-cyclohexadien-4-formyl-1-yl
Reaction order:   1
Temperature:   298 - 2000 K
Rate expression:   5.64x1011 [s-1] (T/298 K)1.43 e-80584 [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 4.23E-3
300 5.30E-3
400 2.57E1
500 4.50E3
600 1.48E5
700 1.85E6
800 1.26E7
900 5.74E7
1000 1.96E8
1100 5.41E8
1200 1.28E9
1300 2.66E9
1400 5.04E9
1500 8.82E9
1600 1.45E10
1700 2.26E10
1800 3.36E10
1900 4.82E10
2000 6.69E10