A DFT study of the role of water in the rhodium-catalyzed hydrogenation of acetone
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...
| Main Authors: | , , |
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| Other Authors: | |
| Format: | Article |
| Language: | en_US |
| Published: |
Royal Society of Chemistry
2018
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| Online Access: | http://hdl.handle.net/1721.1/115123 https://orcid.org/0000-0001-5827-3552 |