DFT Studies on the Mechanism of Alcohol Oxidation Catalyzed by the NiIII/bipy Complex
文献类型：期刊论文
| 作者 | Cheng L ; Li J ; Li JN ; Zheng HN ; Wu ZJ |
| 刊名 | european journal of inorganic chemistry
 |
| 出版日期 | 2012 |
| 期号 | 14页码:2353-2358 |
| 关键词 | SELECTIVE AEROBIC OXIDATION GALACTOSE-OXIDASE MILD CONDITIONS DENSITY ALDEHYDES EFFICIENT KETONES TEMPO HYDROXYLATION REACTIVITY |
| ISSN号 | 1434-1948 |
| 通讯作者 | cheng l |
| 中文摘要 | on the basis of our previous dft calculations on the catalytic reaction cycle catalyzed by cuii/bipy (2,2'-bipyridine), a new niiii/bipy catalyst has been designed. by examining the mechanism of alcohol oxidation catalyzed by the niiii/bipy catalyst, it was found that the barrier calculated for the rate-determining step (16.3 kcal/mol) is 12.2 kcal/mol lower than that for the corresponding cuii/bipy catalyst. this indicates that the niiii/bipy catalyst might be a potential catalyst for green alcohol oxidation. in addition, the reasons for the higher activity of the niiii/bipy catalyst relative to the cuii/bipy catalyst are discussed. it was found that the unoccupied niiii (d7) d?x?2y?2 orbital might be the reason for the higher activity of the niiii/bipy catalyst. the singly occupied niiii (d7) d?z?2 orbital plays a very important role in producing the final product (ch3cho) in the absence of an oxidation auxilliary. |
| 收录类别 | SCI收录期刊论文 |
| 语种 | 英语 |
| WOS记录号 | WOS:000303497900004 |
| 公开日期 | 2013-05-22 |
| 源URL | [http://ir.ciac.jl.cn/handle/322003/48190]  |
| 专题 | 长春应用化学研究所_长春应用化学研究所知识产出_期刊论文 |
| 推荐引用方式 GB/T 7714 | Cheng L,Li J,Li JN,et al. DFT Studies on the Mechanism of Alcohol Oxidation Catalyzed by the NiIII/bipy Complex[J]. european journal of inorganic chemistry,2012(14):2353-2358. |
| APA | Cheng L,Li J,Li JN,Zheng HN,&Wu ZJ.(2012).DFT Studies on the Mechanism of Alcohol Oxidation Catalyzed by the NiIII/bipy Complex.european journal of inorganic chemistry(14),2353-2358. |
| MLA | Cheng L,et al."DFT Studies on the Mechanism of Alcohol Oxidation Catalyzed by the NiIII/bipy Complex".european journal of inorganic chemistry .14(2012):2353-2358. |
入库方式： OAI收割
来源：长春应用化学研究所
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