Diborane heterolysis and P(v) reduction by Ph3P[double bond, length as m-dash]O coordination to magnesium.

Anne-Frédérique PécharmanNasir A RajabiMichael S HillClaire L McMullinMary F Mahon

Published in: Chemical communications (Cambridge, England) (2019)

Reaction of a magnesium diboranate complex with triphenylphosphine oxide provides a terminal magnesium boryl, which is itself a potent reagent for the deoxygenative reduction of Ph3PO. Computational analysis with density functional theory (DFT) indicates that B-B bond activation results from initial coordination of the P[double bond, length as m-dash]O bond of the phosphine oxide to magnesium.

Keyphrases

molecular docking
density functional theory
molecular dynamics
transition metal
electron transfer