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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:   PhenylBenzyne +
Reaction order:   1
Temperature:   1000 - 1350 K
Rate expression:   4.28x1014 [s-1] e-310500 [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 2.59E-2
1025 6.43E-2
1050 1.53E-1
1075 3.50E-1
1100 7.71E-1
1125 1.64E0
1150 3.38E0
1175 6.74E0
1200 1.31E1
1225 2.47E1
1250 4.54E1
1275 8.15E1
1300 1.43E2
1325 2.46E2
1350 4.15E2