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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	How does the extent of substitution of methane with chlorine influence the mechanism and kinetics of the reactions between chloromethanes and atomic chlorine
	Yu, A. Y.; Hu, Q. M.; Yang, R.; Yu, AY (reprint author), Chinese Acad Sci, Inst Met Res, 72 Wenhua Rd, Shenyang 110016, Liaoning, Peoples R China.
	2016-03-01
发表期刊	KINETICS AND CATALYSIS
ISSN	0023-1584
卷号	57 期号:2 页码:145-153
摘要	A theoretical investigation of the reaction mechanism and kinetics of the reaction between chloromethanes CH4-x Cl (x) (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).
部门归属	[yu, a. y. ; hu, q. m. ; yang, r.] chinese acad sci, inst met res, 72 wenhua rd, shenyang 110016, liaoning, peoples r china
关键词	Rate Coefficients Variational Transition State Theory Hydrogen Abstraction Reaction Pathway
学科领域	Chemistry
资助者	National Natural Science Foundation of China [50631030]
收录类别	sci
语种	英语
WOS记录号	WOS:000376094000002
引用统计	被引频次：3[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/75935
专题	中国科学院金属研究所
通讯作者	Yu, AY (reprint author), Chinese Acad Sci, Inst Met Res, 72 Wenhua Rd, Shenyang 110016, Liaoning, Peoples R China.
推荐引用方式 GB/T 7714	Yu, A. Y.,Hu, Q. M.,Yang, R.,et al. How does the extent of substitution of methane with chlorine influence the mechanism and kinetics of the reactions between chloromethanes and atomic chlorine[J]. KINETICS AND CATALYSIS,2016,57(2):145-153.
APA	Yu, A. Y.,Hu, Q. M.,Yang, R.,&Yu, AY .(2016).How does the extent of substitution of methane with chlorine influence the mechanism and kinetics of the reactions between chloromethanes and atomic chlorine.KINETICS AND CATALYSIS,57(2),145-153.
MLA	Yu, A. Y.,et al."How does the extent of substitution of methane with chlorine influence the mechanism and kinetics of the reactions between chloromethanes and atomic chlorine".KINETICS AND CATALYSIS 57.2(2016):145-153.