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Issue 1, 2014
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A DFT study of the mechanism of copper-catalyzed synthesis of 2H-indazoles from aryl azide

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Abstract

DFT calculations have been performed to study the reaction mechanism of N–N bond formation from aryl azide catalyzed by the copper(I) iodide complex. We studied various activation modes for the azide group, and found that the azide group is activated by the Cu(μ-I)2Cu(TMEDA) dimer coordinating to the N-atom of phenyl imine and the internal N-atom of azide.

Graphical abstract: A DFT study of the mechanism of copper-catalyzed synthesis of 2H-indazoles from aryl azide

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Publication details

The article was received on 18 Jul 2013, accepted on 13 Oct 2013 and first published on 15 Oct 2013


Article type: Communication
DOI: 10.1039/C3DT51950C
Citation: Dalton Trans., 2014,43, 55-62
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    A DFT study of the mechanism of copper-catalyzed synthesis of 2H-indazoles from aryl azide

    J. Li, Q. Zhang, C. Wu, H. Gu and B. Yan, Dalton Trans., 2014, 43, 55
    DOI: 10.1039/C3DT51950C

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