Theoretical study on the hydrogen abstraction reactions of CF3CHFCF3 and CF3CF2CHF2 with X atoms (X = F, Cl, and Br)

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	Theoretical study on the hydrogen abstraction reactions of CF3CHFCF3 and CF3CF2CHF2 with X atoms (X = F, Cl, and Br)
	Fan, Yanhua ; Wen, Jinmiao ; Zhao, Yuan ; Wang, Li ; Zhao Y(赵媛)
刊名	http://dx.doi.org/10.1016/j.jfluchem.2013.03.004
	2013
关键词	TRANSITION-STATE THEORY AB-INITIO CALCULATIONS 2-H HEPTAFLUOROPROPANE ATMOSPHERIC CHEMISTRY CHEMICAL-REACTIONS REACTION RATES ROTATION DYNAMICS DENSITY ORDER
英文摘要	National Natural Science Foundation of China [21003036]; Foundation for University Key Teachers from the He'nan Educational Committee; Science Foundation of He'nan Educational Committee [2008A150005, 2011B150003]; Science Foundation of Henan University [SBGJ090507]; Doctor Foundation of Henan University; The reaction mechanisms of reactions CF3CHFCF3 and CF3CF2CHF2 with X atom (X = F, Cl, and Br) are studied theoretically. Moreover, the dynamics properties of reactions CF3CHFCF3/CF3CF2CHF2 + X (X = F and Cl) are calculated by dual-level (X//Y) direct dynamics methods. The electronic structure information is obtained at the lower level, i.e., MPW1K/6-311+G(d,p). Then, single-point energies are calculated by G3(MP2) method based on the lower level DFT geometries. Subsequently, the rate constants are evaluated using the variational transition-state theory (VTST) proposed by Truhlar and co-workers over a temperature range of 200-2000 K. The reactivity of reactions CF3CHFCF3/CF3CF2CHF2 with three halogen atoms (F, Cl, and Br) is compared. Our calculations show that the barrier heights of reactions CF3CHFCF3/CF3CF2CHF2 with F atom are much less than other reactions. So the rate constants of reactions CF3CHFCF3/CF3CF2CHF2 with F atom are greatly larger than those of other reactions. Finally, the non-linear Arrhenius expressions of reactions CF3CHFCF3/CF3CF2CHF2 + X (X = F and Cl) are presented to assistant further experiments. (C) 2013 Elsevier B.V. All rights reserved.
语种	英语
出版者	ELSEVIER SCIENCE SA
内容类型	期刊论文
源URL	[http://dspace.xmu.edu.cn/handle/2288/89027]
专题	化学化工－已发表论文
推荐引用方式 GB/T 7714	Fan, Yanhua,Wen, Jinmiao,Zhao, Yuan,et al. Theoretical study on the hydrogen abstraction reactions of CF3CHFCF3 and CF3CF2CHF2 with X atoms (X = F, Cl, and Br)[J]. http://dx.doi.org/10.1016/j.jfluchem.2013.03.004,2013.
APA	Fan, Yanhua,Wen, Jinmiao,Zhao, Yuan,Wang, Li,&赵媛.(2013).Theoretical study on the hydrogen abstraction reactions of CF3CHFCF3 and CF3CF2CHF2 with X atoms (X = F, Cl, and Br).http://dx.doi.org/10.1016/j.jfluchem.2013.03.004.
MLA	Fan, Yanhua,et al."Theoretical study on the hydrogen abstraction reactions of CF3CHFCF3 and CF3CF2CHF2 with X atoms (X = F, Cl, and Br)".http://dx.doi.org/10.1016/j.jfluchem.2013.03.004 (2013).