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Author(s):   Zhu, L.; Bozzelli, J.W.
Title:   Kinetics and Mechanism for the Thermal Chlorination of Chloroform in the Gas Phase: Inclusion of HCl Elimination from CHCl3
Journal:   Int. J. Chem. Kinet.
Volume:   35
Page(s):   647 - 660
Year:   2003
Reference type:   Journal article
Squib:   2003ZHU/BOZ647-660

Reaction:   CHCl3 + Cl2 → Products
Rate expression:   no rate data available
Category:  Theory
Data type:   Data too complex to abstract
Comments:   The authors have added 30 reversible reactions to a 10-step chemical kinetic model of chloroform chlorination published previously (Huybrechts, G.; Hubin, Y.; Van Mele, B. Int J Chem Kinet 2000, 32, 466). The present model provides a good fit to the experimental data of Huybrechts et al. for [Cl2] decay, unless the recently published* abstraction reaction 1CCl2 + Cl2 = CCl3 + Cl is included in the mechanism.
*Kostina, S. A.; Shestov, A. A.; Knyazev, V. D. In Proceedings of the 3rd Joint Meeting of the U.S. Section of the Combustion Institute, Chicago, March 16?9, 2003.

The authors have additionally calculated the rate of the reaction CHCl3 = 1CCl2 + HCl and estimated k as a function of pressure and temperature using QRRK-master equation analysis. Their calculated results are in agreement with data from previous experimental studies.

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