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:   m-Benzyne → Benzyne
Reaction order:   1
Temperature:   1000 - 1350 K
Rate expression:   7.05x10¹³ [s^-1] e^{-235600 [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.

View full bibliographic record.

Rate constant values calculated from the Arrhenius expression:

T (K)	k(T) [s^-1]
1000	3.48E1
1025	6.95E1
1050	1.34E2
1075	2.51E2
1100	4.58E2
1125	8.12E2
1150	1.40E3
1175	2.37E3
1200	3.92E3
1225	6.34E3
1250	1.01E4
1275	1.57E4
1300	2.41E4
1325	3.63E4
1350	5.40E4