The mechanism and dynamic studies for the reactions of OH radical with CH3-nFnOCF2CHFCl (n=0, 1, and 2)
文献类型：期刊论文
| 作者 | Wang, Li1; Wen, Jinmiao1; He, Hongqing2 ; Zhang, Jinglai1
|
| 刊名 | JOURNAL OF FLUORINE CHEMISTRY
 |
| 出版日期 | 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 |
| 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. |
入库方式： OAI收割
来源：武汉物理与数学研究所
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