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Accessibility information
Author(s):   Knyazev, VD
Title:   Kinetics and mechanism of the reactions of chloromethyl radical with acetylene and decomposition of 1-chloroallyl and 2-chloromethyl vinyl radicals
Journal:   Chem. Phys. Lett.
Volume:   691
Page(s):   431 - 436
Year:   2018
Comments:   10.1016/j.cplett.2017.11.057
Reference type:   Journal article
Squib:   2018KNY431-436

Reaction:   C2H2 + ·CH2ClCyclopropene + ·Cl
Reaction order:   2
Temperature:   500 - 2500 K
Pressure:  1.00 bar
Rate expression:   1.34x10-14 [cm3/molecule s] (T/298 K)2.39 e-67638 [J/mole]/RT
Category:  Theory
Data type:   Transition state theory
Pressure dependence:   Rate constant is pressure dependent
Comments:   Reaction potential energy surface was studied using quantum chemistry and reaction channels were analyzed. Rate constants were calculated over wide ranges of temperatures and pressures using transition state theory, RRKM, and master equation. Modified Arrhenius expressions are presented for individual pressures (0.01 - 100 bar). The quoted expression is for 1 bar.

View full bibliographic record.


Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [cm3/molecule s]
500 3.95E-21
600 9.20E-20
700 9.22E-19
800 5.42E-18
900 2.22E-17
1000 7.07E-17
1100 1.86E-16
1200 4.24E-16
1300 8.65E-16
1400 1.61E-15
1500 2.80E-15
1600 4.59E-15
1700 7.16E-15
1800 1.07E-14
1900 1.55E-14
2000 2.16E-14
2100 2.95E-14
2200 3.93E-14
2300 5.14E-14
2400 6.59E-14
2500 8.32E-14