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 → C₂H₂ + Phenyl
Reaction order:   1
Temperature:   1000 - 1350 K
Rate expression:   1.61x10¹⁶ [s^-1] e^{-151900 [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	1.87E8
1025	2.92E8
1050	4.47E8
1075	6.70E8
1100	9.86E8
1125	1.43E9
1150	2.03E9
1175	2.85E9
1200	3.93E9
1225	5.37E9
1250	7.23E9
1275	9.64E9
1300	1.27E10
1325	1.65E10
1350	2.14E10