Mechanism of Methylacetylene Bisselenation Catalyzed by Palladium Complex from Density Functional Study
文献类型：期刊论文
| 作者 | Wang MY ; Cheng L ; Wang JP ; Wu ZJ |
| 刊名 | journal of computational chemistry
 |
| 出版日期 | 2011 |
| 卷号 | 32期号:6页码:1170-1177 |
| 关键词 | TRANSITION-METAL-COMPLEXES SOLVENT-FREE CONDITIONS SE BOND ADDITION CARBON-MONOXIDE TERMINAL ALKYNES DIARYL DISULFIDES 1ST EXAMPLE PALLADIUM(0)-CATALYZED ADDITION REGIOSELECTIVE ADDITION DIPHENYL DISELENIDE |
| ISSN号 | 0192-8651 |
| 通讯作者 | wu zj |
| 中文摘要 | the reaction mechanism of pd(0)-catalyzed methylacetylene bisselenation reaction is investigated by using the density functional method. the overall reaction mechanism involves the oxidative addition, insertion, and reductive elimination steps. the regioselectivity has been investigated for the methylacetylene insertion into pd-se bond of both cis and trans palladium complexes. it is found that the methylacetylene insertion into pd-se bond of the trans palladium complex using the substituted carbon atom attached to selenyl group is preferred among the four pathways of methylacetylene insertion processes. the electronic mechanisms on the methylacetylene insertion into pd-se bond are discussed in terms of the frontier molecular orbital interactions. in addition, the influence of carbon monoxide on methylacetylene bisselenation was studied and found that the methylacetylene coordination and insertion into pd-se bond take place first generating the pd-c bond, followed by co insertion into the pd-c bond. (c) 2010 wiley periodicals, inc. j comput chem 32: 1170-1177, 2011 |
| 收录类别 | SCI收录期刊论文 |
| 语种 | 英语 |
| WOS记录号 | WOS:000288401000016 |
| 公开日期 | 2012-06-11 |
| 源URL | [http://ir.ciac.jl.cn/handle/322003/44686]  |
| 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 | Wang MY,Cheng L,Wang JP,et al. Mechanism of Methylacetylene Bisselenation Catalyzed by Palladium Complex from Density Functional Study[J]. journal of computational chemistry,2011,32(6):1170-1177. |
| APA | Wang MY,Cheng L,Wang JP,&Wu ZJ.(2011).Mechanism of Methylacetylene Bisselenation Catalyzed by Palladium Complex from Density Functional Study.journal of computational chemistry,32(6),1170-1177. |
| MLA | Wang MY,et al."Mechanism of Methylacetylene Bisselenation Catalyzed by Palladium Complex from Density Functional Study".journal of computational chemistry 32.6(2011):1170-1177. |
入库方式： OAI收割
来源：长春应用化学研究所
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