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Author(s):   Randazzo, J.B.; Sivaramakrishnan, R.; Jasper, A.W.; Sikes, T.; Lynch, P.T.; Tranter, R.S.
Title:   An experimental and theoretical study of the high temperature reactions of the four butyl radical isomers
Journal:   Phys. Chem. Chem. Phys.
Volume:   22
Page(s):   18304 - 18319
Year:   2020
Reference type:   Journal article
Squib:   2020RAN/SIV18304-18319

Reaction:   2-C3H7 + ·CH3iso-C4H10
Reaction order:   2
Temperature:   300 - 2000 K
Rate expression:   2.88x10-11 [cm3/molecule s] (T/298 K)-0.52 e1715 [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 using variational transition state theory.

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Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [cm3/molecule s]
300 5.71E-11
400 4.13E-11
500 3.32E-11
600 2.82E-11
700 2.47E-11
800 2.22E-11
900 2.03E-11
1000 1.88E-11
1100 1.75E-11
1200 1.65E-11
1300 1.56E-11
1400 1.48E-11
1500 1.42E-11
1600 1.36E-11
1700 1.31E-11
1800 1.26E-11
1900 1.22E-11
2000 1.18E-11