A DFT study of the role of water in the rhodium-catalyzed hydrogenation of acetone
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A DFT study.pdf
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725.44 KB
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Checksum (MD5)
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Author(s)
Polo, Victor
Oro, Luis A.
Schrock, Richard Royce
Date Issued
November 2016
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
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.
MIT Department
Massachusetts Institute of Technology. Department of Chemistry
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Creative Commons Attribution-Noncommercial-Share Alike
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DOI of Published Version
https://doi.org/10.1039/C6CC07875C
