Organic Chemistry, Stockholm University, Arrhenius Laboratory, 106 91 Stockholm (Sweden), Fax: (+46)?08‐15‐49‐08
Abstract:
Can phosphinoboranes promote hydrogenation of carbonyl moieties? By means of B3LYP and MPW1K density functional calculations the likelihood of the oxidation of alcohols by phosphinoboranes R2PBR′2 ( 1 ) was explored. As a proof‐of‐principle, a theoretical study that tests the reversibility of the alcohol oxidation is reported. The potential of 1 as a metal‐free hydrogenation mediator is discussed for a series of hydrogen sources such as primary and secondary alcohols.
