Theoretical study on copper-catalyzed reaction of hydrosilane, alkyne and carbon dioxide: A hydrocarboxylation or a hydrosilylation process ?
文献类型：期刊论文
| 作者 | Zhao, Yi1,3; Liu, Yuxia2; Bi, Siwei2; Liu, Yongjun1 |
| 刊名 | journal of organometallic chemistry
 |
| 出版日期 | 2013-11-15 |
| 卷号 | 745页码:166-172 |
| 关键词 | Hydrocarboxylation Hydrosilylation sigma bond metathesis Insertion Carbon dioxide DFT |
| ISSN号 | 0022-328x |
| 通讯作者 | bi, sw (reprint author), qufu normal univ, sch chem & chem engn, qufu 273165, peoples r china. |
| 中文摘要 | the hydrocarboxylation and hydrosilylation processes proposed in the copper-catalyzed reaction among carbon dioxide, diphenylacetylene and hsi(oet)(3) were comparatively studied with the aid of density functional theory calculations. our study is to explore why the reaction preferred a hydrocarboxylation rather than a hydrosilylation process. it was found that the sigma bond metathesis between cu-c and h-si involved in the hydrosilylation process had a significantly high reaction barrier in the presence of co2 (47.4 kcal/mol). instead, co2 insertion and the subsequent s bond metathesis between cu-o and h-si involved in the hydrocarboxylation process were confirmed kinetically feasible, consistent with the experimental facts. (c) 2013 elsevier b. v. all rights reserved. |
| 英文摘要 | the hydrocarboxylation and hydrosilylation processes proposed in the copper-catalyzed reaction among carbon dioxide, diphenylacetylene and hsi(oet)(3) were comparatively studied with the aid of density functional theory calculations. our study is to explore why the reaction preferred a hydrocarboxylation rather than a hydrosilylation process. it was found that the sigma bond metathesis between cu-c and h-si involved in the hydrosilylation process had a significantly high reaction barrier in the presence of co2 (47.4 kcal/mol). instead, co2 insertion and the subsequent s bond metathesis between cu-o and h-si involved in the hydrocarboxylation process were confirmed kinetically feasible, consistent with the experimental facts. (c) 2013 elsevier b. v. all rights reserved. |
| WOS标题词 | science & technology ; physical sciences |
| 类目[WOS] | chemistry, inorganic & nuclear ; chemistry, organic |
| 研究领域[WOS] | chemistry |
| 关键词[WOS] | alkenylboronic esters ; metal-complexes ; carboxylation ; co2 ; density ; palladium ; transmetalation ; energies ; model ; dft |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000326112700024 |
| 公开日期 | 2014-05-09 |
| 源URL | [http://ir.nwipb.ac.cn/handle/363003/3898]  |
| 专题 | 西北高原生物研究所_中国科学院西北高原生物研究所 |
| 作者单位 | 1.Chinese Acad Sci, Northwest Inst Plateau Biol, Xining 810001, Qinghai, Peoples R China 2.Qufu Normal Univ, Sch Chem & Chem Engn, Qufu 273165, Peoples R China 3.Shandong Univ Technol, Sch Chem Engn, Zibo 255049, Peoples R China |
| 推荐引用方式 GB/T 7714 | Zhao, Yi,Liu, Yuxia,Bi, Siwei,et al. Theoretical study on copper-catalyzed reaction of hydrosilane, alkyne and carbon dioxide: A hydrocarboxylation or a hydrosilylation process ?[J]. journal of organometallic chemistry,2013,745:166-172. |
| APA | Zhao, Yi,Liu, Yuxia,Bi, Siwei,&Liu, Yongjun.(2013).Theoretical study on copper-catalyzed reaction of hydrosilane, alkyne and carbon dioxide: A hydrocarboxylation or a hydrosilylation process ?.journal of organometallic chemistry,745,166-172. |
| MLA | Zhao, Yi,et al."Theoretical study on copper-catalyzed reaction of hydrosilane, alkyne and carbon dioxide: A hydrocarboxylation or a hydrosilylation process ?".journal of organometallic chemistry 745(2013):166-172. |
入库方式： OAI收割
来源：西北高原生物研究所
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