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Issue 24, 2009
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Cyclooctyne-based reagents for uncatalyzed click chemistry: A computational survey

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Abstract

With the goal of identifying alkyne-like reagents for use in click chemistry, but without Cu catalysts, we used B3LYP density function theory (DFT) to investigate the trends in activation barriers for the 1,3-dipolar cycloadditions of azides with various cyclooctyne, dibenzocyclooctyne, and azacyclooctyne compounds. Based on these trends, we find monobenzocyclooctyne-based reagents that are predicted to have dramatically improved reactivity over currently employed reagents.

Graphical abstract: Cyclooctyne-based reagents for uncatalyzed click chemistry: A computational survey

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Publication details

The article was received on 12 Jun 2009, accepted on 16 Sep 2009 and first published on 09 Nov 2009


Article type: Paper
DOI: 10.1039/B911482C
Citation: Org. Biomol. Chem., 2009,7, 5255-5258
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    Cyclooctyne-based reagents for uncatalyzed click chemistry: A computational survey

    K. Chenoweth, D. Chenoweth and W. A. Goddard III, Org. Biomol. Chem., 2009, 7, 5255
    DOI: 10.1039/B911482C

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