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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:   1-chloro-2,3,5-cyclohexatriene → Phenyl + ·Cl
Reaction order:   1
Temperature:   1000 - 1350 K
Rate expression:   1.0x1015 [s-1] e-75300 [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 1.17E11
1025 1.45E11
1050 1.80E11
1075 2.19E11
1100 2.66E11
1125 3.19E11
1150 3.80E11
1175 4.49E11
1200 5.28E11
1225 6.16E11
1250 7.14E11
1275 8.23E11
1300 9.43E11
1325 1.08E12
1350 1.22E12