Issue 96, 2016
From the journal:

Chemical Communications

A DFT study of the role of water in the rhodium-catalyzed hydrogenation of acetone†

Victor Polo,*a   Richard R. Schrock*b  and  Luis A. Oro*c  

* Corresponding authors

a Departamento de Química Física – Instituto de Biocomputación y Física de Sistemas complejos (BIFI) – Universidad de Zaragoza, Facultad de Ciencias 50009, Zaragoza, Spain
E-mail: vipolo@unizar.es

b Department of Chemistry, Massachusetts Institute of Technology, Cambridge, Massachusetts, USA
E-mail: rrs@mit.edu

c Universidad de Zaragoza – CSIC, Departamento de Química Inorgánica – Instituto de Síntesis Química y Catálisis Homogénea (ISQCH), Facultad de Ciencias 50009, Zaragoza, Spain
E-mail: oro@unizar.es

Abstract

The positive effect of the addition of water to acetone hydrogenation by [RhH2(PR3)2S2]+ catalysts has been studied by DFT calculations. The studied energetic profiles reveal that the more favourable mechanistic path involves a hydride migration to the ketone followed by a reductive elimination that is assisted by two water molecules.

Graphical abstract: A DFT study of the role of water in the rhodium-catalyzed hydrogenation of acetone

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Article information

DOI
https://doi.org/10.1039/C6CC07875C
Article type
Communication
Submitted
28 Sep 2016
Accepted
08 Nov 2016
First published
08 Nov 2016

Chem. Commun., 2016,52, 13881-13884

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A DFT study of the role of water in the rhodium-catalyzed hydrogenation of acetone

V. Polo, R. R. Schrock and L. A. Oro, Chem. Commun., 2016, 52, 13881 DOI: 10.1039/C6CC07875C

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