Theoretical study on dynamics of the gas phase reactions of CF3CF2CH2OCHF2 with OH radicals
文献类型：期刊论文
| 作者 | Wang, Li1; Zhang, Ting1; Wen, Jinmiao1; He, Hongqing2 ; Zhang, Jinglai1
|
| 刊名 | JOURNAL OF FLUORINE CHEMISTRY
 |
| 出版日期 | 2014-12-01 |
| 卷号 | 168页码:25-33 |
| 关键词 | H-abstraction CF3CF2CH2OCHF2 Direct dynamics Rate constants |
| 英文摘要 | A theoretical study on the mechanism and dynamics properties of the gas-phase reaction of CF3CF2CH2OCHF2 + OH is performed by using BMK method with the 6-311+G(d,p) basis set. The energy is further refined by the BMC-CCSD theory on the basis of the optimized structures. There are two kinds of H-abstraction channels and two displacement channels. The reactivity of displacement and H-abstraction reaction is compared from both the thermodynamic and kinetic viewpoints. The contributions from displacement channels are negligible. For both H-abstraction channels, the H-abstraction from -CH2- site is more favorable than that from -CHF2 site. The rate constants of title reaction are firstly determined by theoretical method in a wide temperature range. (C) 2014 Published by Elsevier B.V. |
| 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 ; GLOBAL WARMING POTENTIALS ; RATE CONSTANTS ; CL ATOMS ; DECOMPOSITION KINETICS ; ATMOSPHERIC CHEMISTRY ; THERMAL-DECOMPOSITION ; ALKOXY RADICALS ; CHLORINE ATOMS ; REACTION RATES |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000347019300004 |
| 公开日期 | 2015-07-14 |
| 源URL | [http://ir.wipm.ac.cn/handle/112942/1354]  |
| 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,Zhang, Ting,Wen, Jinmiao,et al. Theoretical study on dynamics of the gas phase reactions of CF3CF2CH2OCHF2 with OH radicals[J]. JOURNAL OF FLUORINE CHEMISTRY,2014,168:25-33. |
| APA | Wang, Li,Zhang, Ting,Wen, Jinmiao,He, Hongqing,&Zhang, Jinglai.(2014).Theoretical study on dynamics of the gas phase reactions of CF3CF2CH2OCHF2 with OH radicals.JOURNAL OF FLUORINE CHEMISTRY,168,25-33. |
| MLA | Wang, Li,et al."Theoretical study on dynamics of the gas phase reactions of CF3CF2CH2OCHF2 with OH radicals".JOURNAL OF FLUORINE CHEMISTRY 168(2014):25-33. |
入库方式： OAI收割
来源：武汉物理与数学研究所
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