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:   1,3-Hexadien-5-yne → 2,4,5-cyclohexatriene
Reaction order:   1
Temperature:   1000 - 1350 K
Rate expression:   7.08x10¹¹ [s^-1] e^{-149000 [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	1.17E4
1025	1.81E4
1050	2.74E4
1075	4.08E4
1100	5.95E4
1125	8.55E4
1150	1.21E5
1175	1.68E5
1200	2.31E5
1225	3.14E5
1250	4.21E5
1275	5.57E5
1300	7.30E5
1325	9.47E5
1350	1.22E6