The mechanism and dynamic studies for the reactions of OH radical with CH3-nFnOCF2CHFCl (n=0, 1, and 2)

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

	The mechanism and dynamic studies for the reactions of OH radical with CH3-nFnOCF2CHFCl (n=0, 1, and 2)
	Wang, Li 1; Wen, Jinmiao 1; He, Hongqing2 ; Zhang, Jinglai 1
刊名	JOURNAL OF FLUORINE CHEMISTRY
	2014-08-01
卷号	164 页码:1-9
关键词	Density functional theory Rate constant Dual-level direct dynamics
英文摘要	The mechanism and dynamic properties for the multi-channel reactions of CH3OCF2CHFCl + OH (R1), CH2FOCF2CHFCl + OH (R2), and CHF2OCF2CHFCl + OH (R3) were carried out theoretically. The geometric parameters were optimized at the BMK/6-311+G(d,p) level. Subsequently, the energies were refined at the BMC-CCSD level. Based on the information of partial potential energy surface, the rate constants were evaluated by using the canonical variational transition state theory (CVT) with a small-curvature tunneling correction (SCT) method. For every reaction, there are two possible H-abstraction positions, i.e., -CH3-nFn (n = 0, 1, and 2) group and -CHFCl group. The major reaction channel and the effect of fluorine substitution on the reactivity are explored. Both questions are elucidated by analyzing the reaction energy, barrier height, bond dissociation energy, and rate constants. (C) 2014 Elsevier B.V. All rights reserved.
WOS标题词	Science & Technology ; Physical Sciences
类目[WOS]	Chemistry, Inorganic & Nuclear ; Chemistry, Organic
研究领域[WOS]	Chemistry
关键词[WOS]	TRANSITION-STATE THEORY ; HYDROGEN-ATOM TRANSFER ; BARRIER HEIGHTS ; THERMOCHEMICAL KINETICS ; ATMOSPHERIC LIFETIMES ; VOLATILE ANESTHETICS ; DENSITY FUNCTIONALS ; CHEMICAL-REACTIONS ; PRODUCT RADICALS ; ENFLURANE
收录类别	SCI
语种	英语
WOS记录号	WOS:000339137900001
公开日期	2015-07-14
内容类型	期刊论文
源URL	[http://ir.wipm.ac.cn/handle/112942/1272]
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, Coll Chem & Chem Engn, Inst Environm & Analyt Sci, Kaifeng 475004, Henan, Peoples R China 2.Chinese Acad Sci, Wuhan Inst Phys & Math, State Key Lab Magnet Resonance & Atom & Mol Phys, Wuhan Ctr Magnet Resonance, Wuhan 430071, Peoples R China
推荐引用方式 GB/T 7714	Wang, Li,Wen, Jinmiao,He, Hongqing,et al. The mechanism and dynamic studies for the reactions of OH radical with CH3-nFnOCF2CHFCl (n=0, 1, and 2)[J]. JOURNAL OF FLUORINE CHEMISTRY,2014,164:1-9.
APA	Wang, Li,Wen, Jinmiao,He, Hongqing,&Zhang, Jinglai.(2014).The mechanism and dynamic studies for the reactions of OH radical with CH3-nFnOCF2CHFCl (n=0, 1, and 2).JOURNAL OF FLUORINE CHEMISTRY,164,1-9.
MLA	Wang, Li,et al."The mechanism and dynamic studies for the reactions of OH radical with CH3-nFnOCF2CHFCl (n=0, 1, and 2)".JOURNAL OF FLUORINE CHEMISTRY 164(2014):1-9.