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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-2,4,5-cyclohexatriene → cyc-CH2CCHCHCClCH
Reaction order:   1
Temperature:   1000 - 1350 K
Rate expression:   1.13x1014 [s-1] e-154000 [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 1.02E6
1025 1.60E6
1050 2.47E6
1075 3.72E6
1100 5.50E6
1125 8.00E6
1150 1.14E7
1175 1.61E7
1200 2.24E7
1225 3.07E7
1250 4.15E7
1275 5.55E7
1300 7.34E7
1325 9.60E7
1350 1.24E8