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Author(s):   Sirjean, B.; Glaude, P.A.; Ruiz-Lopez, M.F.; Fournet, R.
Title:   Theoretical Kinetic Study of the Reactions of Cycloalkylperoxy Radicals
Journal:   J. Phys. Chem. A
Volume:   113
Page(s):   6924 - 6935
Year:   2009
Reference type:   Journal article
Squib:   2009SIR/GLA6924-6935

Reaction:   Cyclohexyldioxyl → Cyclohexanone + ·OH
Reaction order:   1
Temperature:   300 - 1000 K
Rate expression:   2.36x1012 [s-1] (T/298 K)1.36 e-162548 [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.

View full bibliographic record.

Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [s-1]
300 1.19E-16
350 1.62E-12
400 2.09E-9
450 5.60E-7
500 4.98E-5
550 1.98E-3
600 4.31E-2
650 5.89E-1
700 5.59E0
750 3.95E1
800 2.20E2
850 1.00E3
900 3.89E3
950 1.31E4
1000 3.94E4