Understanding the Effects of Bidentate Directing Groups: A Unified Rationale for sp(2) and sp(3) C-H Bond Activations

	Understanding the Effects of Bidentate Directing Groups: A Unified Rationale for sp(2) and sp(3) C-H Bond Activations
	Tang, Hao 1,2; Huang, Xu-Ri 2; Yao, Jiannian 1; Chen, Hui 1
刊名	JOURNAL OF ORGANIC CHEMISTRY
	2015-05-01
卷号	80 期号:9 页码:4672-4682
英文摘要	Bidentate directing group (DG) strategy is a promising way to achieve sp(2) and more inert sp(3) C-H bond activations in transition metal (TM) catalysis. In this work, we systematically explored the assisting effects exerted by bidentate DGs in the C-H bond activations. Through DFT calculations and well-defined,comparative analysis, we for the first time unified the rationale of the reactivity promoted by bidentate DG in sp(2) and sp(3) C-H activations, which are generally consistent with available experimental discoveries about the C-H activation reactivity up to date. In addition to the general rationale of the reactivity, the assisting effects of several typical bidentate DGs were also quantitatively evaluated and compared to reveal their relative promoting ability for C-H activation reactivity. Finally, the effect of the ligating group charge and the position of the ligating group charge in bidentate DGs were also investigated, based on which new types of DGs were designed and proposed to be potentially effective in C-H activation. The deeper understanding and new insight about the bidentate DG strategy gained in this work would help to enhance its further experimental development in sp(2) and sp(3) C-H bond activations.
收录类别	SCI
语种	英语
公开日期	2016-05-09
内容类型	期刊论文
源URL	[http://ir.iccas.ac.cn/handle/121111/28068]
专题	化学研究所_光化学实验室
作者单位	1.Chinese Acad Sci, Inst Chem, CAS Key Lab Photochem, BNLMS, Beijing 100190, Peoples R China 2.Jilin Univ, Inst Theoret Chem, State Key Lab Theoret & Computat Chem, Changchun 130023, Peoples R China
推荐引用方式 GB/T 7714	Tang, Hao,Huang, Xu-Ri,Yao, Jiannian,et al. Understanding the Effects of Bidentate Directing Groups: A Unified Rationale for sp(2) and sp(3) C-H Bond Activations[J]. JOURNAL OF ORGANIC CHEMISTRY,2015,80(9):4672-4682.
APA	Tang, Hao,Huang, Xu-Ri,Yao, Jiannian,&Chen, Hui.(2015).Understanding the Effects of Bidentate Directing Groups: A Unified Rationale for sp(2) and sp(3) C-H Bond Activations.JOURNAL OF ORGANIC CHEMISTRY,80(9),4672-4682.
MLA	Tang, Hao,et al."Understanding the Effects of Bidentate Directing Groups: A Unified Rationale for sp(2) and sp(3) C-H Bond Activations".JOURNAL OF ORGANIC CHEMISTRY 80.9(2015):4672-4682.