NIST Chemical Kinetics Database

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:   CH₃CH₂C(·)=CH₂ → 1,2-butadiene + H·
Reaction order:   1
Temperature:   298 - 2000 K
Rate expression:   2.53x10¹² [s^-1] (T/298 K)^1.61 e^{-156361 [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	9.92E-16
300	1.53E-15
400	1.55E-8
500	2.70E-4
600	1.91E-1
700	2.15E1
800	7.67E2
900	1.26E4
1000	1.21E5
1100	7.79E5
1200	3.73E6
1300	1.42E7
1400	4.48E7
1500	1.23E8
1600	2.98E8
1700	6.56E8
1800	1.33E9
1900	2.51E9
2000	4.48E9