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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 → Benzaldehyde +
Reaction order:   1
Temperature:   298 - 2000 K
Rate expression:   2.46x1011 [s-1] (T/298 K)1.60 e-98533 [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 1.32E-6
300 1.73E-6
400 5.35E-2
500 2.86E1
600 1.99E3
700 4.28E4
800 4.40E5
900 2.76E6
1000 1.22E7
1100 4.17E7
1200 1.18E8
1300 2.86E8
1400 6.17E8
1500 1.21E9
1600 2.20E9
1700 3.75E9
1800 6.06E9
1900 9.34E9
2000 1.38E10