Computational Studies on Rhodium(III) Catalyzed C-H Functionalization versus Deoxygenation of Quinoline N-Oxides with Diazo Compounds

被引：17

作者：

Deng, Chao ^{[1
]}

Lam, Wai Han ^{[1
]}

Lin, Zhenyang ^{[1
]}

机构：

[1] Hong Kong Univ Sci & Technol, Dept Chem, Kowloon, Hong Kong, Peoples R China

来源：

ORGANOMETALLICS | 2017年 / 36卷 / 03期

关键词：

DENSITY FUNCTIONALS; C-8; POSITION; DIRECT ARYLATION; BOND FORMATION; COPPER; ACTIVATION; MECHANISMS; ALKYNES; DFT; C(SP(3))-H;

D O I：

10.1021/acs.organomet.6b00857

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

Density functional theory calculations have been performed to study the reaction mechanisms for the Rh(III)-catalyzed C-H functionalization versus deoxygenation of quinoline N-oxide (QNO) with diazo compounds, dimethyl diazomalonate and methyl phenyldiazoacetate. How different diazo compounds affect the reaction pathways has been analyzed and examined in detail. It was found that the stability of the Rh(III)-carbene intermediates derived from an N-2 extrusion is crucial in determining the preferred reaction pathway.

引用

页码：650 / 656

页数：7

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