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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· → Benzaldehyde +
Reaction order:   1
Temperature:   298 - 2000 K
Pressure:  1.01 bar
Rate expression:   1.41x1016 [s-1] (T/298 K)-5.08 e-93094 [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 6.79E-1
300 8.43E-1
400 2.20E3
500 1.92E5
600 3.17E6
700 2.08E7
800 7.80E7
900 2.03E8
1000 4.12E8
1100 7.03E8
1200 1.06E9
1300 1.44E9
1400 1.83E9
1500 2.20E9
1600 2.52E9
1700 2.80E9
1800 3.02E9
1900 3.18E9
2000 3.29E9