Published 2009
| Published + Supplemental Material
Journal Article
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Cyclooctyne-based reagents for uncatalyzed click chemistry: A computational survey
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.
Additional Information
© 2010 Royal Society of Chemistry. Received 12th June 2009, Accepted 16th September 2009 First published as an Advance Article on the web 9th November 2009.Attached Files
Published - Chenoweth2009p6546Org_Biomol_Chem.pdf
Supplemental Material - Chenoweth2009p6546Org_Biomol_Chem_supp.pdf
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Additional details
- Eprint ID
- 17100
- Resolver ID
- CaltechAUTHORS:20100108-084923861
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2010-01-12Created from EPrint's datestamp field
- Updated
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2021-11-08Created from EPrint's last_modified field