Dual-level direct dynamics study on the hydrogen abstraction reaction of fluorine atom with 1,1-difluoro-1-chloroethane | |
Wang, Li1; Liu, Song1; He, Hongqing2; Zhang, Jinglai1 | |
刊名 | CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE |
2011-11-01 | |
卷号 | 89期号:11页码:1396-1402 |
关键词 | density functional theory direct dynamics method rate constants |
产权排序 | 第二 |
英文摘要 | The kinetic properties of the reaction of F atoms with CH2H'CF2Cl are investigated by a dual-level direct dynamics method. Optimized geometries and frequencies of all the stationary points and extra points along the minimum-energy path (MEP) are obtained at the MPW1K/6-311+G(d,p) level of theory. Two complexes with energy less than that of the reactants are located in the two reactant paths, respectively. The energy profiles of two reactions are refined with the interpolated single-point energies (ISPE) method at the G3(MP2)/MPW1K level. The rate constants are evaluated using the canonical variational transition state theory (CVT) with a small-curvature tunneling correction (SCT) over a wide range of temperature 200-2000 K. Agreement between the calculated CVT/SCT rate constant and the experimental value is good at 295 K. Our calculations show that the reaction path CH2H'CF2Cl + F. CH2CF2Cl + H'F (Ra) is the major reaction path below 400 K. Moreover, the contribution of CH2H'CF2Cl + F. CHH'CF2Cl + HF (Rb) to the whole reaction increases with the temperature increasing and exceeds path Ra to be the major reaction path. |
学科主题 | 原子分子物理学 |
WOS标题词 | Science & Technology ; Physical Sciences |
类目[WOS] | Chemistry, Multidisciplinary |
研究领域[WOS] | Chemistry |
关键词[WOS] | TRANSITION-STATE THEORY ; REACTION RATES ; PATH ; DENSITY ; ORDER |
收录类别 | SCI |
语种 | 英语 |
WOS记录号 | WOS:000297025000011 |
内容类型 | 期刊论文 |
源URL | [http://ir.wipm.ac.cn/handle/112942/1919] |
专题 | 武汉物理与数学研究所_2011年以前论文发表(包括2011年) |
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 Ctr Magnet Resonance, State Key Lab Magnet Resonance & Atom & Mol Phys, Wuhan Inst Phys & Math, Wuhan 430071, Peoples R China |
推荐引用方式 GB/T 7714 | Wang, Li,Liu, Song,He, Hongqing,et al. Dual-level direct dynamics study on the hydrogen abstraction reaction of fluorine atom with 1,1-difluoro-1-chloroethane[J]. CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE,2011,89(11):1396-1402. |
APA | Wang, Li,Liu, Song,He, Hongqing,&Zhang, Jinglai.(2011).Dual-level direct dynamics study on the hydrogen abstraction reaction of fluorine atom with 1,1-difluoro-1-chloroethane.CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE,89(11),1396-1402. |
MLA | Wang, Li,et al."Dual-level direct dynamics study on the hydrogen abstraction reaction of fluorine atom with 1,1-difluoro-1-chloroethane".CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE 89.11(2011):1396-1402. |
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