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Author(s):   Dubnikova, F.; Tamburu, C.; Lifshitz, A.
Title:   Production of Aliphatic and Aromatic Compounds in the High Temperature Decomposition of Propargyl Chloride. Single Pulse Shock Tube Experiments, Quantum Chemical Calculations, and Computer Modeling
Journal:   J. Phys. Chem. A
Volume:   123
Page(s):   811 - 822
Year:   2019
Reference type:   Journal article
Squib:   2019DUB/TAM811-822

Reaction:   CH2=CClCH=CHC≡CH → 1-chloro-2,4,5-cyclohexatriene
Reaction order:   1
Temperature:   1000 - 1350 K
Rate expression:   2.62x1011 [s-1] e-140200 [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 transition state theory.

View full bibliographic record.

Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [s-1]
1000 1.24E4
1025 1.88E4
1050 2.78E4
1075 4.04E4
1100 5.77E4
1125 8.11E4
1150 1.12E5
1175 1.53E5
1200 2.07E5
1225 2.76E5
1250 3.63E5
1275 4.73E5
1300 6.10E5
1325 7.79E5
1350 9.86E5