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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 + CH2=C=C=C=CH2
Reaction order:   1
Temperature:   1500 - 2100 K
Rate expression:   7.2x1016 [s-1] e-413379 [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 2.90E2
1550 8.45E2
1600 2.30E3
1650 5.90E3
1700 1.43E4
1750 3.30E4
1800 7.27E4
1850 1.53E5
1900 3.11E5
1950 6.09E5
2000 1.15E6
2050 2.11E6
2100 3.76E6