Abstract
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 N2 extrusion is crucial in determining the preferred reaction pathway.
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