Affordable Access

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

Royal Society of Chemistry
Publication Date
  • Chemistry


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.

There are no comments yet on this publication. Be the first to share your thoughts.