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Author(s):   Lockhart, J.P.A.; Goldsmith, C.F.; Randazzo, J.B.; Ruscic, B.; Tranter, R.S.
Title:   An Experimental and Theoretical Study of the Thermal Decomposition of C4H6 Isomers
Journal:   J. Phys. Chem. A
Volume:   121
Page(s):   3827 - 3850
Year:   2017
Reference type:   Journal article
Squib:   2017LOC/GOL3827-3850

Reaction:   1,3-ButadieneC2H4 + C2H2
Reaction order:   1
Temperature:   1000 - 2200 K
Pressure:  0.16 bar
Rate expression:   1.57x1026 [s-1] (T/298 K)-12.24 e-464842 [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 reaction channels were analyzed. Rate constants were calculated over wide ranges of temperatures and pressures using transition state theory, RRKM, and master equation. Modified Arrhenius expressions are presented for individual pressures (30 - 240 Torr) in the supporting information to the article. The quoted expression is for 120 Torr of Kr bath gas.

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Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [s-1]
1000 3.02E-5
1100 1.51E-3
1200 3.61E-2
1300 4.88E-1
1400 4.25E0
1500 2.62E1
1600 1.22E2
1700 4.54E2
1800 1.40E3
1900 3.71E3
2000 8.61E3
2100 1.79E4
2200 3.41E4