In contrast to the superior and switchable meta/ortho-to-fluorine selectivity towards fluoroarene reported in the cobalt catalysts, an approximately statistical selectivity has been observed in a series of fluoroarenes using the iridium catalyst. Detailed DFT calculations have been performed to investigate the mechanism of 3-fluorobenzotrifluoride borylation where all the four sites of C-H were considered, and on the basis of transition state theory, a kinetic simulation was performed to look into the product ratio, which gives an excellent agreement with the experiment observation.

Mechanistic insights towards the statistical regioselectivity in fluoroarene borylation by the iridium catalyst: DFT investigation

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.