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Author(s):   Li, Y.; Klippenstein, S.J.; Zhou, C.-W.; Curran, H.J.
Title:   Theoretical Kinetics Analysis for (H) over dot Atom Addition to 1,3-Butadiene and Related Reactions on the (C) over dot(4)H(7) Potential Energy Surface
Journal:   J. Phys. Chem. A
Volume:   121
Page(s):   7433 - 7445
Year:   2017
Reference type:   Journal article
Squib:   2017LI/KLI7433-7445

Reaction:   CH3CH=C(·)(CH3) → 1,2-butadiene +
Reaction order:   1
Temperature:   298 - 2000 K
Rate expression:   5.78x1012 [s-1] (T/298 K)1.81 e-162897 [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 rate constants were calculated for wide ranges of temperatures and pressures using transition state theory, RRKM, and master equation. The quoted expression is for the high pressure limit. Falloff parameterization is given in the Supporting Information for the article.

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Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [s-1]
298 1.62E-16
300 2.54E-16
400 5.26E-9
500 1.42E-4
600 1.35E-1
700 1.90E1
800 7.98E2
900 1.50E4
1000 1.60E5
1100 1.13E6
1200 5.84E6
1300 2.37E7
1400 7.95E7
1500 2.29E8
1600 5.82E8
1700 1.33E9
1800 2.81E9
1900 5.49E9
2000 1.01E10