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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· → CH2O + Phenyl
Reaction order:   1
Temperature:   298 - 2000 K
Pressure:  1.01 bar
Rate expression:   3.11x1018 [s-1] (T/298 K)-6.21 e-154180 [J/mole]/RT
Category:  Theory
Data type:   Transition state theory
Pressure dependence:   Rate constant is pressure dependent
Comments:   Reaction potential energy surface was studied using quantum chemistry and rate constants were calculated using transition state theory, RRKM, and master equation. Rate constants were calculated for wide ranges of temperatures and pressures.

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Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [s-1]
298 2.94E-9
300 4.27E-9
400 3.68E-3
500 9.78E0
600 1.53E3
700 4.84E4
800 5.79E5
900 3.66E6
1000 1.49E7
1100 4.46E7
1200 1.06E8
1300 2.12E8
1400 3.70E8
1500 5.83E8
1600 8.45E8
1700 1.15E9
1800 1.47E9
1900 1.81E9
2000 2.15E9