On the Possibility of Conversion of Alcohols to Ketones and Aldehydes by Phosphinoboranes R 2 PBR′R′′: A Computational Study | Zendy

Privalov Timofei | Zendy

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On the Possibility of Conversion of Alcohols to Ketones and Aldehydes by Phosphinoboranes R 2 PBR′R′′: A Computational Study

Author(s) -

Privalov Timofei

Publication year - 2009

Publication title -

chemistry – a european journal

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 1.687

H-Index - 242

eISSN - 1521-3765

pISSN - 0947-6539

DOI - 10.1002/chem.200802320

Subject(s) - chemistry , alcohol , alcohol oxidation , hydrogen , organic chemistry , computational chemistry , primary (astronomy) , density functional theory , physics , astronomy

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.

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