Comparative computational study on C-C/C-N/C-Br bond formations in Rh(III)-catalyzed C-H functionalizations: Stepwise versus concerted mechanisms

doi:10.1016/j.jorganchem.2018.02.012

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	Comparative computational study on C-C/C-N/C-Br bond formations in Rh(III)-catalyzed C-H functionalizations: Stepwise versus concerted mechanisms
	Hu, Lianrui 1,2,3; Chen, Hui 3
刊名	JOURNAL OF ORGANOMETALLIC CHEMISTRY
	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
出版者	ELSEVIER SCIENCE SA
WOS记录号	WOS:000432598600014
内容类型	期刊论文
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.