NIST Chemical Kinetics Database

Author(s):   Wang, Q.-D.; Liu, Z.-W.
Title:   Reaction Kinetics of Hydrogen Atom Abstraction from C4-C6 Alkenes by the Hydrogen Atom and Methyl Radical
Journal:   J. Phys. Chem. A
Volume:   122
Page(s):   5202 - 5210
Year:   2018
Reference type:   Journal article
Squib:   2018WAN/LIU5202-5210

Reaction:   (E)-2-C₄H₈ + H· → H₂ + (E)-CH₃CH=CHCH₂
Reaction order:   2
Temperature:   500 - 2500 K
Rate expression:   6.41x10^-13 [cm³/molecule s] (T/298 K)^2.42 e^{-8514 [J/mole]/RT}
Category: Theory
Data type:   Transition state theory
Pressure dependence:   Rate constant is pressure independent
Comments:   Reaction potential energy surface was studied using quantum chemistry and rate constants were calculated using transition state theory with tunneling correction. The units of activation energy are not stated and are assumed to be cal/mol for the purposes of abstracting the data.

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Rate constant values calculated from the Arrhenius expression:

T (K)	k(T) [cm³/molecule s]
500	2.89E-13
600	6.32E-13
700	1.17E-12
800	1.94E-12
900	2.98E-12
1000	4.31E-12
1100	5.96E-12
1200	7.94E-12
1300	1.03E-11
1400	1.30E-11
1500	1.62E-11
1600	1.97E-11
1700	2.37E-11
1800	2.82E-11
1900	3.31E-11
2000	3.85E-11
2100	4.44E-11
2200	5.08E-11
2300	5.77E-11
2400	6.51E-11
2500	7.31E-11