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:   2-Phenylethenyl → Phenylacetylene + H·
Reaction order:   1
Temperature:   1000 - 1350 K
Rate expression:   2.23x10¹² [s^-1] e^{-46000 [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	8.82E9
1025	1.01E10
1050	1.15E10
1075	1.30E10
1100	1.46E10
1125	1.63E10
1150	1.82E10
1175	2.01E10
1200	2.22E10
1225	2.44E10
1250	2.67E10
1275	2.91E10
1300	3.16E10
1325	3.43E10
1350	3.70E10