Evidence for a Cu(II)‐Catalysed CuAAC Reaction: A Combined Experimental and Computational Study

The Cu-catalysed azide-alkyne cycloaddition (CuAAC) reaction is one of the most broadly applied catalytic processes, with applications throughout synthetic chemistry, drug discovery, chemical biology, and materials science. This field of research is built upon the mechanistic premise that the metal-centred events proceed via Cu(I) catalysis. Here, we report details of a CuAAC reaction that can also be catalysed by Cu(II) through a self-assembled dinuclear Cu(II) complex that incorporates the triazole product. Computational analysis supports the experimental findings and the autocatalytic role of the triazole. Assessment across additional alkyne substrates reveals a more nuanced role in other cases. This work provides an additional mechanistic pathway possible for CuAAC reactions, establishing a mechanistic continuum that extends through Cu(I), mixed Cu(I)/Cu(II), and Cu(II) catalytic frameworks.

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Publication Details

Journal
Angewandte Chemie International Edition
Published
2026-08-20
DOI
https://doi.org/10.1002/anie.3647018
Primary Topic
Click Chemistry and Applications
Type
article
Field-Weighted Citation Impact
0.00

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article

Evidence for a Cu(II)‐Catalysed CuAAC Reaction: A Combined Experimental and Computational Study

Allan J. B. Watson, Luca Craciunescu, Aitor Maestro, Aidan P. McKay et al.
Angewandte Chemie International Edition
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article

Evidence for a Cu(II)‐Catalysed CuAAC Reaction: A Combined Experimental and Computational Study

Allan J. B. Watson, Luca Craciunescu, Aitor Maestro, Aidan P. McKay, Stuart A. Macgregor, Dean D. Roberts, Frederik Peschke, Lía Sotorríos, Glenn A. Burley, Carlos Martín−Fernández, Matthew J. Andrews, Timothy A. Hilton, Thomas M. Richardson
article en

Abstract

The Cu-catalysed azide-alkyne cycloaddition (CuAAC) reaction is one of the most broadly applied catalytic processes, with applications throughout synthetic chemistry, drug discovery, chemical biology, and materials science. This field of research is built upon the mechanistic premise that the metal-centred events proceed via Cu(I) catalysis. Here, we report details of a CuAAC reaction that can also be catalysed by Cu(II) through a self-assembled dinuclear Cu(II) complex that incorporates the triazole product. Computational analysis supports the experimental findings and the autocatalytic role of the triazole. Assessment across additional alkyne substrates reveals a more nuanced role in other cases. This work provides an additional mechanistic pathway possible for CuAAC reactions, establishing a mechanistic continuum that extends through Cu(I), mixed Cu(I)/Cu(II), and Cu(II) catalytic frameworks.

Angewandte Chemie International Edition
University of St Andrews (GB), University of Strathclyde (GB), Heriot-Watt University (GB), Heriot-Watt University Malaysia (MY)
University of St Andrews, Engineering and Physical Sciences Research Council
Openalex Percentile: Top 18%
Click Chemistry and Applications
DOIOpen Access PDFOpenAlex
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