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Issue 96, 2016
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A DFT study of the role of water in the rhodium-catalyzed hydrogenation of acetone

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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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Publication details

The article was received on 28 Sep 2016, accepted on 08 Nov 2016 and first published on 08 Nov 2016


Article type: Communication
DOI: 10.1039/C6CC07875C
Citation: 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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