How does the extent of substitution of methane with chlorine influence the mechanism and kinetics of the reactions between chloromethanes and atomic chlorine


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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).

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A. Yu

Institute of Metal Research

编辑信件的主要联系方式.
Email: ayyu@imr.ac.cn
中国, 72, Wenhua Road, Shenyang, Liaoning province, 110016

Q. Hu

Institute of Metal Research

Email: ayyu@imr.ac.cn
中国, 72, Wenhua Road, Shenyang, Liaoning province, 110016

R. Yang

Institute of Metal Research

Email: ayyu@imr.ac.cn
中国, 72, Wenhua Road, Shenyang, Liaoning province, 110016

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