Catalytic hydrolyses of trifluoroacetyl fluoride by water
文献类型：期刊论文
| 作者 | Song, Xinli |
| 刊名 | CHEMICAL PHYSICS LETTERS
 |
| 出版日期 | 2018-12-01 |
| 卷号 | 713页码:137-144 |
| 关键词 | Trifluoroacetyl fluoride Hydrolysis mechanism CBS-QB3 Solvent effect |
| ISSN号 | 0009-2614 |
| DOI | 10.1016/j.cplett.2018.10.038 |
| 英文摘要 | The gas-phase hydrolyses of CF3COF catalyzed by water have been theoretically investigated at the CBS-QB3 level, in which up to four water molecules are considered explicitly and the effect of water bulk solvent is also considered within the polarizable continuum model (PCM). Both stepwise and concerted pathways are identified for hydrolyses of CF3COF, which are competitive with the increasing number of the water molecules. The activation Gibbs free energies are decreased from about 40 kcal mol(-1) to 20 kcal mol(-1) due to the catalytic effect of water molecules. |
| WOS关键词 | GAS-PHASE HYDROLYSIS ; MODEL |
| 资助项目 | National Natural Science Foundation of China[21503270] |
| WOS研究方向 | Chemistry ; Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:000451062100022 |
| 出版者 | ELSEVIER SCIENCE BV |
| 资助机构 | National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China |
| 源URL | [http://ir.wipm.ac.cn/handle/112942/13567]  |
| 专题 | 中国科学院武汉物理与数学研究所 |
| 通讯作者 | Song, Xinli |
| 作者单位 | Chinese Acad Sci, Wuhan Inst Phys & Math, Wuhan 430071, Hubei, Peoples R China |
| 推荐引用方式 GB/T 7714 | Song, Xinli. Catalytic hydrolyses of trifluoroacetyl fluoride by water[J]. CHEMICAL PHYSICS LETTERS,2018,713:137-144. |
| APA | Song, Xinli.(2018).Catalytic hydrolyses of trifluoroacetyl fluoride by water.CHEMICAL PHYSICS LETTERS,713,137-144. |
| MLA | Song, Xinli."Catalytic hydrolyses of trifluoroacetyl fluoride by water".CHEMICAL PHYSICS LETTERS 713(2018):137-144. |
入库方式： OAI收割
来源：武汉物理与数学研究所
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