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

Research paper by A. Y. Yu, Q. M. Hu, R. Yang

Indexed on: 12 May '16Published on: 12 May '16Published in: Kinetics and Catalysis



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).