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Accessibility information
Author(s):   Carstensen, H.H.; Dean, A.M.
Title:   A quantitative kinetic analysis of CO elimination from phenoxy radicals
Journal:   Int. J. Chem. Kinet.
Volume:   44
Page(s):   75 - 89
Year:   2012
Book Title:   ''
Editor:   ''
Publisher:   ''
Publisher address:   ''
Comments:   ''
Reference type:   Journal article
Squib:   2012CAR/DEA75-89

Reaction:   Phenoxy, 4-methyl-CO + Cyclopentadienyl, methyl-
Reaction order:   1
Temperature:   800 - 1600 K
Rate expression:   2.5x1014 [s-1] e-231794 [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 for wide ranges of temperatures and pressures using transition state theory and master equation. The quoted expression is for the high pressure limit.

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Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [s-1]
800 1.84E-1
850 1.43E0
900 8.82E0
950 4.50E1
1000 1.95E2
1050 7.36E2
1100 2.46E3
1150 7.41E3
1200 2.03E4
1250 5.15E4
1300 1.21E5
1350 2.69E5
1400 5.62E5
1450 1.12E6
1500 2.12E6
1550 3.86E6
1600 6.77E6