Cyclooctyne-based reagents for uncatalyzed click chemistry: A computational survey.
نویسندگان
چکیده
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.
منابع مشابه
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ورودعنوان ژورنال:
- Organic & biomolecular chemistry
دوره 7 24 شماره
صفحات -
تاریخ انتشار 2009