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...

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Main Authors: Polo, Victor, Oro, Luis A., Schrock, Richard Royce
其他作者: Massachusetts Institute of Technology. Department of Chemistry
格式: 文件
语言:en_US
出版: Royal Society of Chemistry 2018
在线阅读:http://hdl.handle.net/1721.1/115123
https://orcid.org/0000-0001-5827-3552