Mechanistic Insight into the Alcohol Oxidation Mediated by an Efficient Green [CuBr2(2,2 '-bipy)]-TEMPO Catalyst by Density Functional Method
文献类型：期刊论文
| 作者 | Cheng L ; Wang JP ; Wang MY ; Wu ZJ |
| 刊名 | inorganic chemistry
 |
| 出版日期 | 2010 |
| 卷号 | 49期号:20页码:9392-9399 |
| 关键词 | O BOND-CLEAVAGE GALACTOSE-OXIDASE AEROBIC OXIDATION 2-STATE REACTIVITY END-ON THEORETICAL EVIDENCE ELECTRONIC-STRUCTURE MONONUCLEAR COPPER ACTIVE-SITE COMPOUND-I |
| ISSN号 | 0020-1669 |
| 通讯作者 | wu zj |
| 中文摘要 | density functional theory (dft) calculations have been performed to investigate the alcohol oxidation to acetaldehyde catalyzed by [cubr2(2,2'-bipy)]-tempo (tempo stands for 2,2,6,6-tetramethylpiperidinyloxy; bipy stands for bipyridine). the total charge for the studied catalytic system is +1. the catalytic cycle consists of two parts, namely, alcohol oxidation and tempo regeneration. in alcohol oxidation, the reaction follows the sheldon's mechanism for the proposed two mechanisms, i.e., semmelhack's mechanism and sheldon's mechanism. the water participation plays minor role in the h atom abstraction step. in tempo regeneration, the proposed three paths are competitive in energy. by comparing with experimental observation, it is found that the path, in which alcohol provides the proton to tempo- to produce tempoh followed by the oxidation of tempoh directly to tempo by o-2, is favored. in tempo regeneration, ch3cn acts as the ligand to stabilize the cu-i species during the catalytic cycle. |
| 收录类别 | SCI收录期刊论文 |
| 语种 | 英语 |
| WOS记录号 | WOS:000282783400039 |
| 公开日期 | 2012-04-25 |
| 源URL | [http://ir.ciac.jl.cn/handle/322003/43361]  |
| 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,Wang JP,Wang MY,et al. Mechanistic Insight into the Alcohol Oxidation Mediated by an Efficient Green [CuBr2(2,2 '-bipy)]-TEMPO Catalyst by Density Functional Method[J]. inorganic chemistry,2010,49(20):9392-9399. |
| APA | Cheng L,Wang JP,Wang MY,&Wu ZJ.(2010).Mechanistic Insight into the Alcohol Oxidation Mediated by an Efficient Green [CuBr2(2,2 '-bipy)]-TEMPO Catalyst by Density Functional Method.inorganic chemistry,49(20),9392-9399. |
| MLA | Cheng L,et al."Mechanistic Insight into the Alcohol Oxidation Mediated by an Efficient Green [CuBr2(2,2 '-bipy)]-TEMPO Catalyst by Density Functional Method".inorganic chemistry 49.20(2010):9392-9399. |
入库方式： OAI收割
来源：长春应用化学研究所
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