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Title: Quantum chemical study of the reaction of trichloroethylene with O(P-3)
Journal: Int. J. Chem. Kinet.
Volume: 52
Page(s): 589 - 598
Year: 2020
Reference type: Journal article
Squib: 2020MES589-598
Reaction:
C2HCl3 + O· → Products
Reaction order:
2
Temperature:
285 - 395
K
Rate expression:
no rate data available
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 product channels were analyzed. The reaction proceeds through O atom addition to the double bond (two addition sites) followed by the decomposition of the adducts via five possible channels. Rate constants for the two initial addition processes were calculated using transition state theory. However, no Arrhenius expression is given for the k(T) dependences. Instead, the results are presented in a graphical format.
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