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Abstract This research article uses density functional theory (DFT) to study photoinduced borylation. This work examined the electron donor‐acceptor complex (EDA) of bis(catecholato)diboron with different redox‐active leaving groups and bis(pinacol)diboron with aryl N‐hydroxyphthalimide. The results of these DFT studies show the complex ratio of B2cat2 and N, N‐dimethylacetamide (DMA) should be 1 : 2 which is consistent with the experimental results in the literature. We further proposed a reaction mechanism and calculated the energies associated with each step.