Theoretical study on the reaction of atomic oxygen with unsymmetrical dimethylhydrazine
文献类型：期刊论文
| 作者 | Wen, Jinmiao1; Tian, Yafang2; He, Hongqing3 ; Wang, Li1
|
| 刊名 | CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE
 |
| 出版日期 | 2013-05-01 |
| 卷号 | 91期号:5页码:315-319 |
| 关键词 | density functional theory (CH3)(2)NNH2 rate constants |
| 英文摘要 | A dual-level direct dynamics method is employed to study the reaction mechanism of (CH3)(2)NNH2 (unsymmetrical dimethylhydrazine) with the oxygen (O) atom. The geometries and frequencies of all the stationary points are optimized at the MPW1K/6-311G (d, p) level, and the energy profiles are further refined by the interpolated single-point energies (ISPE) method at the BMC-CCSD level of theory. The rate constants of the O atom with (CH3)(2)NNH2 are evaluated over a wide temperature range of 200-2000 K by using the canonical variational transition-state theory (CVT) with the small curvature tunneling correction (SCT). The agreement between the theoretical and experimental rate constants is good around room temperature. The channels of H abstraction from the - NH2 position favor temperatures below 1200 K. With increasing temperature, contributions from other channels should be taken into account. The reactivity of N2H4, CH3NHNH2, and (CH3)(2)NNH2 toward atomic O is compared to explore the methylation effect. |
| 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 ; 298 K ; DYNAMICS ; DENSITY ; ABSORPTION ; PATH |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000321434500001 |
| 公开日期 | 2015-07-14 |
| 源URL | [http://ir.wipm.ac.cn/handle/112942/836]  |
| 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.Zhengzhou Railway Vocat & Tech Coll, Zhengzhou 450052, Henan, Peoples R China 3.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 | Wen, Jinmiao,Tian, Yafang,He, Hongqing,et al. Theoretical study on the reaction of atomic oxygen with unsymmetrical dimethylhydrazine[J]. CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE,2013,91(5):315-319. |
| APA | Wen, Jinmiao,Tian, Yafang,He, Hongqing,&Wang, Li.(2013).Theoretical study on the reaction of atomic oxygen with unsymmetrical dimethylhydrazine.CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE,91(5),315-319. |
| MLA | Wen, Jinmiao,et al."Theoretical study on the reaction of atomic oxygen with unsymmetrical dimethylhydrazine".CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE 91.5(2013):315-319. |
入库方式： OAI收割
来源：武汉物理与数学研究所
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