Email this article How does the extent of substitution of methane with chlorine influence the mechanism and kinetics of the reactions between chloromethanes and atomic chlorine
- Authors: Yu A.Y.1, Hu Q.M.1, Yang R.1
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Affiliations:
- Institute of Metal Research
- Issue: Vol 57, No 2 (2016)
- Pages: 145-153
- Section: Article
- URL: https://journals.rcsi.science/0023-1584/article/view/162389
- DOI: https://doi.org/10.1134/S002315841602018X
- ID: 162389
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Abstract
A theoretical investigation of the reaction mechanism and kinetics of the reaction between chloromethanes CH4–xClx (x = 1–3) and chlorine atoms was performed. The height of the reaction barrier was found to decrease with the degree of substitution of chloromethanes with atomic chlorine. A direct dynamics method was employed to study the kinetic nature of these hydrogen-abstraction reactions. The sequence of calculated reaction rate coefficients is: k(CH3Cl + Cl) < k(CH2Cl2 + Cl) < k(CHCl3 + Cl).
About the authors
A. Y. Yu
Institute of Metal Research
Author for correspondence.
Email: ayyu@imr.ac.cn
China, 72, Wenhua Road, Shenyang, Liaoning province, 110016
Q. M. Hu
Institute of Metal Research
Email: ayyu@imr.ac.cn
China, 72, Wenhua Road, Shenyang, Liaoning province, 110016
R. Yang
Institute of Metal Research
Email: ayyu@imr.ac.cn
China, 72, Wenhua Road, Shenyang, Liaoning province, 110016
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