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Author(s):   Vijayakumar, S.; Rajakumar, B.
Title:   An Exprimental and Computational Study on the CI Atom Initiated Photo-Oxidization Reactions of Butenes in the Gas Phase
Journal:   J. Phys. Chem. A
Volume:   121
Page(s):   5487 - 5499
Year:   2017
Reference type:   Journal article
Squib:   2017VIJ/RAJ5487-5499

Reaction:   (E)-2-C4H8 + ·Cl → Products
Reaction order:   2
Temperature:   200 - 400 K
Rate expression:   1.5x10-12 [±1.3x10-13 cm3/molecule s] e20487 [±998 J/mole]/RT
Category:  Theory
Data type:   Ab initio
Pressure dependence:   Rate constant is high pressure limit
Comments:   Reaction potential energy surface was studied using quantum chemistry and rate constants were calculated using transition state theory. The reported rate constant expression is for the overall reaction, where addition dominates. Channel-specific data are given in graphical and tabular formats.

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Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [cm3/molecule s]
200 3.36E-7
225 8.55E-8
250 2.86E-8
275 1.17E-8
300 5.53E-9
325 2.94E-9
350 1.71E-9
375 1.07E-9
400 7.10E-10