The bis(catecholato)diboron(B₂cat₂) in dimethylacetamide (DMA) is popular boron source in photoinduced borylation. This article has studied the complex by DFT. It first compares the stoichiometry between the B₂cat₂ with 1 DMA and B₂cat₂ with 2 DMA. Based on the coordination of boron compound, two type of photoinduced borylation reaction mechanism were discussed and compared.

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.