Role of Alkaline-Earth Metal-Catalyst: A Theoretical Study of Pyridines Hydroboration.

ABSTRACT: Density functional theory (DFT) calculations have been performed to investigate the mechanism of alkaline-earth-metal-catalyzed hydroboration of pyridines with borane. In this reaction, the active catalytic species is considered to be an alkaline earth metal hydride complex when the corresponding alkaline earth metal is used as the catalyst. The theoretical results reveal that initiation of the catalytic cycle is hydride transfer to generate a magnesium hydride complex when β-diimine alkylmagnesium is used as a pre-catalyst. The magnesium hydride complex can undergo coordination of the pyridine reactant followed by hydride transfer to form a dearomatized magnesium pyridine intermediate. Coordination of borane and hydride transfer from borohydride to magnesium then give the hydroboration pr

SUBMITTER: Li Y 

PROVIDER: S-EPMC6443636 | biostudies-literature | 2019

REPOSITORIES: biostudies-literature