On the Possibility of Conversion of Alcohols to Ketones and Aldehydes by Phosphinoboranes R2PBR′R": A Computational Study

被引：41

作者：

Privalov, Timofei ^{[1
]}

机构：

[1] Stockholm Univ, Arrhenius Lab, S-10691 Stockholm, Sweden

来源：

CHEMISTRY-A EUROPEAN JOURNAL | 2009年 / 15卷 / 08期

基金：

瑞典研究理事会;

关键词：

alcohols; density functional calculations; hydrogenation; metal-free catalysis; oxidation; FRUSTRATED LEWIS PAIRS; HYDROGEN-TRANSFER-REACTIONS; MECHANISTIC ASPECTS; ACTIVATION; BORANE; REACTIVITY; DIHYDROGEN; PHOSPHINES; TRANSFERS; HYDRIDES;

D O I：

10.1002/chem.200802320

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

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.

引用

页码：1825 / 1829

页数：5

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