Direct experimental and computational evidence for the dihydride pathway in TangPHOS-Rh catalysed asymmetric hydrogenation

Ilya D. Gridnev, Christina Kohrt, Yuanyuan Liu

Research output: Contribution to journalArticle

14 Citations (Scopus)

Abstract

DFT computations of various possible reaction pathways in asymmetric hydrogenation of methyl (Z-α)acetylaminocinnamate catalysed by Rh-TangPHOS complex revealed the clear preference of the dihydride pathway. This conclusion was explicitly confirmed by the structure of the monohydride intermediate intercepted in the low temperature NMR hydrogenation experiments. DFT analysis of the origin of enantioselection showed that it takes place via obstructing the proper coordination of the double bond in the S-enantioselective pathway.

Original languageEnglish
Pages (from-to)1785-1790
Number of pages6
JournalDalton Transactions
Volume43
Issue number4
DOIs
Publication statusPublished - 2014 Jan 28

ASJC Scopus subject areas

  • Inorganic Chemistry

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