A theoretical study on the mechanism and dynamics of reactions (CF3)(2)CHOCH2F/(CF3)(2)CHOCHF2 with OH radical

CORC > 武汉物理与数学研究所 > 中国科学院武汉物理与数学研究所 > 理论与交叉研究部

	A theoretical study on the mechanism and dynamics of reactions (CF3)(2)CHOCH2F/(CF3)(2)CHOCHF2 with OH radical
	Wang, Chunzhang 1; Wen, Jinmiao 1; He, Hongqing2 ; Wang, Li 1
刊名	MOLECULAR PHYSICS
	2014-11-17
卷号	112 期号:22 页码:2987-2996
关键词	direct dynamics method density functional theory rate constants
英文摘要	The information related with the mechanism of reactions (CF3)(2)CHOCH2F + OH (R1) and (CF3)(2)CHOCHF2 + OH (R2) was explored theoretically at the BMC-CCSD//BMK/6-311 + G(d,p) level. Based on the optimised structures, energies, and other information, the rate constants were evaluated by the canonical variational transition-state theory with small curvature tunneling contributions in a temperature range of 220-2000K. For each reaction, there are both hydrogen-abstraction and displacement channels. In addition, more than one hydrogen atom can be abstracted. The relationship between hydrogen abstraction and displacement, between different hydrogen-abstraction channels, and between reactions R1 and R2 are elucidated.
WOS标题词	Science & Technology ; Physical Sciences
类目[WOS]	Physics, Atomic, Molecular & Chemical
研究领域[WOS]	Physics
关键词[WOS]	TRANSITION-STATE THEORY ; SEVOFLURANE ; KINETICS ; ANESTHETICS ; DESFLURANE ; ISOFLURANE ; LIFETIMES ; DENSITY ; OZONE ; RATES
收录类别	SCI
语种	英语
WOS记录号	WOS:000345272700013
公开日期	2015-07-14
内容类型	期刊论文
源URL	[http://ir.wipm.ac.cn/handle/112942/1306]
专题	武汉物理与数学研究所_理论与交叉研究部
作者单位	1.Henan Univ, Inst Environm & Analyt Sci, Coll Chem & Chem Engn, Kaifeng, Peoples R China 2.Chinese Acad Sci, State Key Lab Magnet Resonance & Atom & Mol Phys, Wuhan Ctr Magnet Resonance, Wuhan Inst Phys & Math, Wuhan, Peoples R China
推荐引用方式 GB/T 7714	Wang, Chunzhang,Wen, Jinmiao,He, Hongqing,et al. A theoretical study on the mechanism and dynamics of reactions (CF3)(2)CHOCH2F/(CF3)(2)CHOCHF2 with OH radical[J]. MOLECULAR PHYSICS,2014,112(22):2987-2996.
APA	Wang, Chunzhang,Wen, Jinmiao,He, Hongqing,&Wang, Li.(2014).A theoretical study on the mechanism and dynamics of reactions (CF3)(2)CHOCH2F/(CF3)(2)CHOCHF2 with OH radical.MOLECULAR PHYSICS,112(22),2987-2996.
MLA	Wang, Chunzhang,et al."A theoretical study on the mechanism and dynamics of reactions (CF3)(2)CHOCH2F/(CF3)(2)CHOCHF2 with OH radical".MOLECULAR PHYSICS 112.22(2014):2987-2996.