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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:   CH2=CHCH(·)CH31,2-butadiene +
Reaction order:   1
Temperature:   298 - 2000 K
Rate expression:   1.6x1014 [s-1] (T/298 K)0.93 e-257548 [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 1.15E-31
300 2.32E-31
400 4.93E-20
500 3.23E-13
600 1.17E-8
700 2.15E-5
800 6.14E-3
900 5.06E-1
1000 1.74E1
1100 3.18E2
1200 3.61E3
1300 2.83E4
1400 1.66E5
1500 7.75E5
1600 2.99E6
1700 9.89E6
1800 2.87E7
1900 7.47E7
2000 1.77E8