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.
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CITATION STYLE
APA
Polo, V., Schrock, R. R., & Oro, L. A. (2016). A DFT study of the role of water in the rhodium-catalyzed hydrogenation of acetone. Chemical Communications, 52(96), 13881–13884. https://doi.org/10.1039/C6CC07875C
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