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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 + Phenyl3-Methylindene +
Reaction order:   2
Temperature:   300 - 2500 K
Pressure:  1.01 bar
Rate expression:   1.08x10-5 [cm3/molecule s] (T/298 K)-8.68 e-111219 [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.

View full bibliographic record.


Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [cm3/molecule s]
300 4.40E-25
400 2.51E-21
500 2.91E-19
600 5.17E-18
700 3.28E-17
800 1.12E-16
900 2.58E-16
1000 4.57E-16
1100 6.75E-16
1200 8.74E-16
1300 1.03E-15
1400 1.13E-15
1500 1.17E-15
1600 1.17E-15
1700 1.13E-15
1800 1.06E-15
1900 9.83E-16
2000 8.96E-16
2100 8.06E-16
2200 7.19E-16
2300 6.37E-16
2400 5.61E-16
2500 4.92E-16