title: On the possibility of conversion of alcohols to ketones and aldehydes by phosphinoboranes R2PBR'R'': a computational study.
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 R(2)PBR'(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.
authors.affiliation: Organic Chemistry, Stockholm University, Arrhenius Laboratory, 106 91 Stockholm, Sweden. priti@organ.su.se
authors.forename: Timofei
authors.initials: T
authors.lastname: Privalov