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

Author(s)
Polo, Victor; Oro, Luis A.; Schrock, Richard Royce
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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.
Date issued
2016-11
URI
http://hdl.handle.net/1721.1/115123
Department
Massachusetts Institute of Technology. Department of Chemistry
Journal
Chemical Communications
Publisher
Royal Society of Chemistry
Citation
Polo, Victor et al. “A DFT Study of the Role of Water in the Rhodium-Catalyzed Hydrogenation of Acetone.” Chemical Communications 52, 96 (2016): 13881–13884 © 2016 Royal Society of Chemistry
Version: Author's final manuscript
ISSN
1359-7345
1364-548X
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