Theoretical studies on the reactions of CHF2CF2OCH3/CH2FCF2OCH3 with OH radicals
文献类型：期刊论文
| 作者 | Wang, Li1; Zhao, Jianxiang1; He, Hongqing2 ; Zhang, Jinglai1
|
| 刊名 | JOURNAL OF FLUORINE CHEMISTRY
 |
| 出版日期 | 2013-05-01 |
| 卷号 | 149页码:72-81 |
| 关键词 | Hydrogen abstraction Displacement Mechanism Rate constants |
| 英文摘要 | The hydrogen abstraction and displacement process of OH radicals with CHF2CF2OCH3 (R1) and CH2FCF2OCH3 (R2) are studied theoretically. Moreover, the secondary reactions of their products (CHF2CF2OCH2, CF2CF2OCH3, CH2FCF2OCH2, and CHFCF2OCH3) with OH radical are also carried out. Electronic structures of all stationary points are calculated at the BMK/6-311+G(d,p) level. And the single point energy calculation is performed using BMC-CCSD method to refine the reaction enthalpy and barrier height for each reaction channel. The correlation between the barrier height and the corresponding bond dissociation energy is studied. Using the canonical variational transition-state theory (CVT) including the small-curvature tunneling (SC) correction, the rate constants for CHF2CF2OCH3/CH2FCF2OCH3 + OH reactions are calculated within 200-2000 K. The total rate constants calculated from the sum of the individual rate constants taking into account the Boltzmann distribution of each conformer. A good agreement is obtained between theoretical and experimental rate constants. Finally, the theoretical rate constants are fitted to four-parameter expression to assist further experimental study. (C) 2013 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 ; BOND-DISSOCIATION ENTHALPIES ; THERMOCHEMICAL KINETICS ; DENSITY FUNCTIONALS ; RATE CONSTANTS ; REACTION RATES ; ATOM ; ABSTRACTION ; HALOETHERS ; DYNAMICS |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000317883600012 |
| 公开日期 | 2015-07-14 |
| 源URL | [http://ir.wipm.ac.cn/handle/112942/842]  |
| 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 475004, Henan, Peoples R China 2.Chinese Acad Sci, Wuhan Inst Phys & Math, Wuhan Ctr Magnet Resonance, State Key Lab Magnet Resonance & Atom & Mol Phys, Wuhan 430077, Peoples R China |
| 推荐引用方式 GB/T 7714 | Wang, Li,Zhao, Jianxiang,He, Hongqing,et al. Theoretical studies on the reactions of CHF2CF2OCH3/CH2FCF2OCH3 with OH radicals[J]. JOURNAL OF FLUORINE CHEMISTRY,2013,149:72-81. |
| APA | Wang, Li,Zhao, Jianxiang,He, Hongqing,&Zhang, Jinglai.(2013).Theoretical studies on the reactions of CHF2CF2OCH3/CH2FCF2OCH3 with OH radicals.JOURNAL OF FLUORINE CHEMISTRY,149,72-81. |
| MLA | Wang, Li,et al."Theoretical studies on the reactions of CHF2CF2OCH3/CH2FCF2OCH3 with OH radicals".JOURNAL OF FLUORINE CHEMISTRY 149(2013):72-81. |
入库方式： OAI收割
来源：武汉物理与数学研究所
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