NIST Chemical Kinetics Database

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:   cyc-CHClCClCHCHCCH → 1,2-dichlorobenzene
Reaction order:   1
Temperature:   1000 - 1350 K
Rate expression:   5.3x10¹² [s^-1] e^{-6300 [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.

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Rate constant values calculated from the Arrhenius expression:

T (K)	k(T) [s^-1]
1000	2.48E12
1025	2.53E12
1050	2.58E12
1075	2.62E12
1100	2.66E12
1125	2.70E12
1150	2.74E12
1175	2.78E12
1200	2.82E12
1225	2.86E12
1250	2.89E12
1275	2.93E12
1300	2.96E12
1325	2.99E12
1350	3.02E12