3 years ago

Predictive Model for Site-Selective Aryl and Heteroaryl C–H Functionalization via Organic Photoredox Catalysis

Predictive Model for Site-Selective Aryl and Heteroaryl C–H Functionalization via Organic Photoredox Catalysis
David A. Nicewicz, Joshua B. McManus, Kaila A. Margrey, Frederic Zecri, Simone Bonazzi
Direct C–H functionalization of aromatic compounds is a useful synthetic strategy that has garnered much attention because of its application to pharmaceuticals, agrochemicals, and late-stage functionalization reactions on complex molecules. On the basis of previous methods disclosed by our lab, we sought to develop a predictive model for site selectivity and extend this aryl functionalization chemistry to a selected set of heteroaromatic systems commonly used in the pharmaceutical industry. Using electron density calculations, we were able to predict the site selectivity of direct C–H functionalization in a number of heterocycles and identify general trends observed across heterocycle classes.

Publisher URL: http://dx.doi.org/10.1021/jacs.7b06715

DOI: 10.1021/jacs.7b06715

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