Theoretical studies on the reaction mechanism of palladium(0)-catalyzed addition of thiocyanates to alkynes
文献类型：期刊论文
| 作者 | Wang MY ; Cheng L ; Wu ZJ |
| 刊名 | dalton transactions
 |
| 出版日期 | 2008 |
| 期号 | 29页码:3879-3888 |
| 关键词 | TRANSITION-METAL-COMPLEXES AB-INITIO MO/MP4 HIGHLY REGIOSELECTIVE CYANOTHIOLATION QUADRATIC CONFIGURATION-INTERACTION PALLADIUM-CATALYZED REACTIONS COUPLED-CLUSTER SINGLES SE BOND ADDITION C-C BONDS OXIDATIVE ADDITION SIGMA-BOND |
| ISSN号 | 1477-9226 |
| 通讯作者 | wu zj |
| 中文摘要 | the reaction mechanism of the pd(0)-catalyzed alkyne cyanothiolation reaction is investigated by mp2, ccsd(t) and the density functional method b3lyp. the overall reaction mechanism is examined. the b3lyp results are consistent with the results of ccsd(t) and mp2 methods for the isomerization, acetylene insertion and reductive elimination steps, but not for the oxidative addition step. for the oxidative addition, the bisphosphine and monophosphine pathways are competitive in b3lyp, while the bisphosphine one is preferred for ccsd(t) and mp2 methods. |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000257723100015 |
| 公开日期 | 2010-04-14 |
| 源URL | [http://ir.ciac.jl.cn/handle/322003/10595]  |
| 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,Wu ZJ. Theoretical studies on the reaction mechanism of palladium(0)-catalyzed addition of thiocyanates to alkynes[J]. dalton transactions,2008(29):3879-3888. |
| APA | Wang MY,Cheng L,&Wu ZJ.(2008).Theoretical studies on the reaction mechanism of palladium(0)-catalyzed addition of thiocyanates to alkynes.dalton transactions(29),3879-3888. |
| MLA | Wang MY,et al."Theoretical studies on the reaction mechanism of palladium(0)-catalyzed addition of thiocyanates to alkynes".dalton transactions .29(2008):3879-3888. |
入库方式： OAI收割
来源：长春应用化学研究所
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