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Author(s):   Polino, D.; Famulari, A.; Cavallotti, C.
Title:   Analysis of the Reactivity on the C7H6 Potential Energy Surface
Journal:   J. Phys. Chem. A
Volume:   115
Page(s):   7928 - 7936
Year:   2011
Book Title:   ''
Editor:   ''
Publisher:   ''
Publisher address:   ''
Comments:   ''
Reference type:   Journal article
Squib:   2011POL/FAM7928-7936

Reaction:   1,3-Cyclopentadiene, 5-ethenylidene-C2H2 + CH≡CCH2C≡CH
Reaction order:   1
Temperature:   1500 - 2100 K
Rate expression:   2.2x1016 [s-1] e-501243 [J/mole]/RT
Category:  Theory
Data type:   Transition state theory
Pressure dependence:   Rate constant is high pressure limit
Comments:   The reactivity on the C7H6 potential energy surface was studied using ab initio quantum mechanics calculations. The investigated energy surface consisted of 27 wells connected by 39 transition states. Rate constants for decomposition reactions were calculated using transition state theory.

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Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [s-1]
1500 7.73E-2
1550 2.82E-1
1600 9.52E-1
1650 2.98E0
1700 8.74E0
1750 2.41E1
1800 6.27E1
1850 1.55E2
1900 3.65E2
1950 8.24E2
2000 1.78E3
2050 3.72E3
2100 7.50E3