Cyclooctyne-based reagents for uncatalyzed click chemistry: A computational survey
Kimberly Chenoweth, David Chenoweth, William A. Goddard III
2009Organic and Biomolecular Chemistry, 7(24), 5255-525866cited
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.
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Cite this publication
Chenoweth, K., Chenoweth, D., & III, W. A. G. (2009). Cyclooctyne-based reagents for uncatalyzed click chemistry: A computational survey. *Organic and Biomolecular Chemistry*, *7*(24), 5255-5258. https://doi.org/10.1039/b911482c