Theoretical study on the reaction mechanism of (CH3)(3)CO+CO
文献类型：期刊论文
| 作者 | Zhao, HM; Sun, CK; Zhang, RC; Xi, HM; Li, ZH |
| 刊名 | SCIENCE IN CHINA SERIES B-CHEMISTRY
 |
| 出版日期 | 2005-02-01 |
| 卷号 | 48期号:1页码:18-24 |
| ISSN号 | 1006-9291 |
| 关键词 | Dft B3lyp (Ch3)(3)Co Radical |
| 英文摘要 | The reaction mechanism of (CH3)(3)CO with CO has been theoretically investigated using density-functional theory (DFT) calculations at B3LYP/6-31G* level. In order to get more reliable energy values the single-point energy is evaluated at CCSD (T)/6-31++G** level. The results show that the reaction is multi-channel and the reaction of (CH3)3CO radical with CO mostly produces (CH3)(3)C + CO2. The reaction could play a role in eliminating air pollution. |
| 语种 | 英语 |
| 出版者 | SCIENCE CHINA PRESS |
| WOS记录号 | WOS:000228190500003 |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/56577]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Li, ZH |
| 作者单位 | 1.Beijing Normal Univ, Dept Chem, Beijing 100875, Peoples R China 2.Chinese Acad Sci, Inst Chem, Lab Mol React Dynam, Beijing 100080, Peoples R China 3.Beihua Univ, Dept Chem, Jilin 132013, Peoples R China 4.Quiing Normal Univ, Dept Chem, Yunnan 655000, Peoples R China |
| 推荐引用方式 GB/T 7714 | Zhao, HM,Sun, CK,Zhang, RC,et al. Theoretical study on the reaction mechanism of (CH3)(3)CO+CO[J]. SCIENCE IN CHINA SERIES B-CHEMISTRY,2005,48(1):18-24. |
| APA | Zhao, HM,Sun, CK,Zhang, RC,Xi, HM,&Li, ZH.(2005).Theoretical study on the reaction mechanism of (CH3)(3)CO+CO.SCIENCE IN CHINA SERIES B-CHEMISTRY,48(1),18-24. |
| MLA | Zhao, HM,et al."Theoretical study on the reaction mechanism of (CH3)(3)CO+CO".SCIENCE IN CHINA SERIES B-CHEMISTRY 48.1(2005):18-24. |
入库方式： OAI收割
来源：化学研究所
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