Comparative computational study on C-C/C-N/C-Br bond formations in Rh(III)-catalyzed C-H functionalizations: Stepwise versus concerted mechanisms
文献类型：期刊论文
| 作者 | Hu, Lianrui1,2,3; Chen, Hui3 |
| 刊名 | JOURNAL OF ORGANOMETALLIC CHEMISTRY
 |
| 出版日期 | 2018-06-01 |
| 卷号 | 864页码:105-109 |
| 关键词 | C-h Functionalization Rhodium Dft Calculation Reaction Mechanism Stepwise Pathway Concerted Pathway |
| ISSN号 | 0022-328X |
| DOI | 10.1016/j.jorganchem.2018.02.012 |
| 英文摘要 | In this study, based on DFT calculations, we systematically investigated the mechanisms of Rh(III)catalyzed C-H ortho-functionalizations of arenes. For C-C, C-N, and C-Br bond formations in four reactions, two types of mechanisms, i.e., stepwise pathway and concerted pathway, are compared. Our DFT theoretical modelings indicate that the mechanisms are highly system dependent. For different types of C-C/C-N/C-Br bond formations, either stepwise or concerted pathways can be preferred kinetically. This preference can also be affected by the substrate/reagent, as shown in C-H amidation reactions. The mechanistic variation of the Rh(III)-catalyzed C-H functionalizations revealed in this work demonstrates high complexity of these organic transformations. (C) 2018 Elsevier B.V. All rights reserved. |
| 语种 | 英语 |
| WOS记录号 | WOS:000432598600014 |
| 出版者 | ELSEVIER SCIENCE SA |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/42911]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Chen, Hui |
| 作者单位 | 1.Xihua Univ, Sch Sci, Chengdu 610039, Sichuan, Peoples R China 2.Xihua Univ, Res Ctr Adv Computat, Chengdu 610039, Sichuan, Peoples R China 3.Chinese Acad Sci, Res Educ Ctr Excellence Mol Sci, Key Lab Photochem, Inst Chem,BNLMS, Beijing 100190, Peoples R China |
| 推荐引用方式 GB/T 7714 | Hu, Lianrui,Chen, Hui. Comparative computational study on C-C/C-N/C-Br bond formations in Rh(III)-catalyzed C-H functionalizations: Stepwise versus concerted mechanisms[J]. JOURNAL OF ORGANOMETALLIC CHEMISTRY,2018,864:105-109. |
| APA | Hu, Lianrui,&Chen, Hui.(2018).Comparative computational study on C-C/C-N/C-Br bond formations in Rh(III)-catalyzed C-H functionalizations: Stepwise versus concerted mechanisms.JOURNAL OF ORGANOMETALLIC CHEMISTRY,864,105-109. |
| MLA | Hu, Lianrui,et al."Comparative computational study on C-C/C-N/C-Br bond formations in Rh(III)-catalyzed C-H functionalizations: Stepwise versus concerted mechanisms".JOURNAL OF ORGANOMETALLIC CHEMISTRY 864(2018):105-109. |
入库方式： OAI收割
来源：化学研究所
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