Theoretical investigation on the regioselectivity of Ni(COD)(2)-catalyzed [2+2+2] cycloaddition of unsymmetric diynes and CO2
文献类型：期刊论文
| 作者 | Zhao, Yi ; Liu, Yuxia ; Bi, Siwei ; Liu, Yongjun |
| 刊名 | JOURNAL OF ORGANOMETALLIC CHEMISTRY
 ; Zhao, Y; Liu, YX; Bi, SW; Liu, YJ.Theoretical investigation on the regioselectivity of Ni(COD)(2)-catalyzed [2+2+2] cycloaddition of unsymmetric diynes and CO2,JOURNAL OF ORGANOMETALLIC CHEMISTRY,2014,758():45
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| 出版日期 | 2014-05-15 |
| 英文摘要 | Reaction mechanisms of the Ni(COD)(2)-catalyzed [2 + 2 + 2] cycloaddition of unsymmetric diynes and CO2 have been theoretically studied by using the density functional theory calculations. Three major steps are included, oxidative coupling of CO2 with Et-substituted C=C bond, the second C=C bond insertion and reductive elimination of the product from the Ni center, in which the C=C bond insertion was found to be rate-determinant. The steric arrangement of the N,P-bidentate ligand was demonstrated to be influential on reaction barriers. Based on the mechanistic study, the regioselectivity of the catalytic reaction was elucidated. In addition, we also explained why the mechanisms involving oxidative coupling of both the C=C bonds are unavailable. (C) 2014 Elsevier B.V. All rights reserved.; Reaction mechanisms of the Ni(COD)(2)-catalyzed [2 + 2 + 2] cycloaddition of unsymmetric diynes and CO2 have been theoretically studied by using the density functional theory calculations. Three major steps are included, oxidative coupling of CO2 with Et-substituted C=C bond, the second C=C bond insertion and reductive elimination of the product from the Ni center, in which the C=C bond insertion was found to be rate-determinant. The steric arrangement of the N,P-bidentate ligand was demonstrated to be influential on reaction barriers. Based on the mechanistic study, the regioselectivity of the catalytic reaction was elucidated. In addition, we also explained why the mechanisms involving oxidative coupling of both the C=C bonds are unavailable. (C) 2014 Elsevier B.V. All rights reserved. |
| 源URL | [http://ir.nwipb.ac.cn/handle/363003/4230]  |
| 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 |
| 推荐引用方式 GB/T 7714 | Zhao, Yi,Liu, Yuxia,Bi, Siwei,et al. Theoretical investigation on the regioselectivity of Ni(COD)(2)-catalyzed [2+2+2] cycloaddition of unsymmetric diynes and CO2[J]. JOURNAL OF ORGANOMETALLIC CHEMISTRY, Zhao, Y; Liu, YX; Bi, SW; Liu, YJ.Theoretical investigation on the regioselectivity of Ni(COD)(2)-catalyzed [2+2+2] cycloaddition of unsymmetric diynes and CO2,JOURNAL OF ORGANOMETALLIC CHEMISTRY,2014,758():45,2014. |
| APA | Zhao, Yi,Liu, Yuxia,Bi, Siwei,&Liu, Yongjun.(2014).Theoretical investigation on the regioselectivity of Ni(COD)(2)-catalyzed [2+2+2] cycloaddition of unsymmetric diynes and CO2.JOURNAL OF ORGANOMETALLIC CHEMISTRY. |
| MLA | Zhao, Yi,et al."Theoretical investigation on the regioselectivity of Ni(COD)(2)-catalyzed [2+2+2] cycloaddition of unsymmetric diynes and CO2".JOURNAL OF ORGANOMETALLIC CHEMISTRY (2014). |
入库方式： OAI收割
来源：西北高原生物研究所
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