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:   ·CH=CClCH=CHC≡CH → HCCCl + HCCCHCH·
Reaction order:   1
Temperature:   1000 - 1350 K
Rate expression:   5.43x10¹⁵ [s^-1] e^{-166100 [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	1.14E7
1025	1.86E7
1050	2.96E7
1075	4.61E7
1100	7.04E7
1125	1.05E8
1150	1.55E8
1175	2.24E8
1200	3.20E8
1225	4.49E8
1250	6.22E8
1275	8.51E8
1300	1.15E9
1325	1.54E9
1350	2.03E9