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In this work, density functional theory (DFT) calculations are performed to understand the origin of the regioselective C–H borylation of aromatics catalyzed by Co( i )/ iPr PNP and Ir( iii )/dtbpy (4,4-di- tert -butyl bipyridine).

Computational understanding of catalyst-controlled borylation of fluoroarenes: directed vs. undirected pathway