A Computational Study of Photoinduced Borylation for Selected Boron Sources.

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.

SUBMITTER: Fan KW 

PROVIDER: S-EPMC11230929 | biostudies-literature | 2024 Jul

REPOSITORIES: biostudies-literature