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Author(s):   Sirjean, B.; Fournet, R.
Title:   Theoretical Study of the Thermal Decomposition of the 5-Methyl-2-furanylmethyl Radical
Journal:   J. Phys. Chem. A
Volume:   116
Page(s):   6675 - 6684
Year:   2012
Book Title:   ''
Editor:   ''
Publisher:   ''
Publisher address:   ''
Comments:   ''
Reference type:   Journal article
Squib:   2012SIR/FOU6675-6684

Reaction:   (3Z)-1,3,5-Hexatrien-1-one → Cyclopentadiene + CO
Reaction order:   1
Temperature:   500 - 2000 K
Rate expression:   8.02x1011 [s-1] (T/298 K)0.23 e-176591 [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 reaction channels were analyzed. Rate constants were calculated using transition state theory.

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Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [s-1]
500 3.22E-7
600 3.99E-4
700 6.49E-2
800 2.97E0
900 5.83E1
1000 6.33E2
1100 4.46E3
1200 2.28E4
1300 9.04E4
1400 2.96E5
1500 8.26E5
1600 2.03E6
1700 4.50E6
1800 9.12E6
1900 1.72E7
2000 3.04E7