NIST Chemical Kinetics Database

Author(s):   Kislov, V.V.; Mebel, A.M.
Title:   Ab Initio/RRKM-ME Study on the Mechanism and Kinetics of the Reaction of Phenyl Radical with 1,2-Butadiene
Journal:   J. Phys. Chem. A
Volume:   114
Page(s):   7682 - 7692
Year:   2010
Reference type:   Journal article
Squib:   2010KIS/MEB7682-7692

Reaction:   1,2-butadiene + Phenyl → Benzene,1,2-butadienyl- + H·
Reaction order:   2
Temperature:   300 - 2500 K
Pressure:  1.01 bar
Rate expression:   6.92x10^-13 [cm³/molecule s] (T/298 K)^0.08 e^{-51357 [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.

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Rate constant values calculated from the Arrhenius expression:

T (K)	k(T) [cm³/molecule s]
300	7.92E-22
400	1.39E-19
500	3.11E-18
600	2.47E-17
700	1.09E-16
800	3.32E-16
900	7.91E-16
1000	1.58E-15
1100	2.80E-15
1200	4.50E-15
1300	6.73E-15
1400	9.50E-15
1500	1.28E-14
1600	1.67E-14
1700	2.10E-14
1800	2.58E-14
1900	3.11E-14
2000	3.67E-14
2100	4.27E-14
2200	4.90E-14
2300	5.56E-14
2400	6.24E-14
2500	6.93E-14