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Author(s):   da Silva, G.; Cole, J.A.; Bozzelli, J.W.
Title:   Kinetics of the Cyclopentadienyl plus Acetylene, Fulvenallene + H, and 1-Ethynylcyclopentadiene plus H Reactions
Journal:   J. Phys. Chem. A
Volume:   114
Page(s):   2275 - 2283
Year:   2010
Reference type:   Journal article
Squib:   2010DAS/COL2275-2283

Reaction:   + 1,3-Cyclopentadiene, 5-ethenylidene-C2H2 + Cyclopentadienyl
Reaction order:   2
Temperature:   300 - 2000 K
Pressure:  1.01 bar
Rate expression:   3.33x10-15 [cm3/molecule s] (T/298 K)6.15 e-46191 [J/mole]/RT
Category:  Theory
Data type:   Transition state theory
Pressure dependence:   Rate constant is pressure dependent
Comments:   Reaction potential energy surface was studied using quantum chemistry and rate constants were calculated using transition state theory, RRKM, and master equation modeling. Rate constants were calculated for a wide range of temperatures (300 - 2000 K) and pressures (0.001 - 100 atm). Expressions for the temperature dependences of the rate constant at individual pressured are provided in the supporting material for the article. The expression cited here is for the pressure of 1 atm.

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Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [cm3/molecule s]
300 3.15E-23
400 1.89E-20
500 1.20E-18
600 2.35E-17
700 2.28E-16
800 1.40E-15
900 6.23E-15
1000 2.21E-14
1100 6.57E-14
1200 1.71E-13
1300 3.99E-13
1400 8.55E-13
1500 1.70E-12
1600 3.19E-12
1700 5.68E-12
1800 9.69E-12
1900 1.59E-11
2000 2.52E-11