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Accessibility information
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.

View full bibliographic record.


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