Fe or Fe-NO catalysis? A quantum chemical investigation of the [Fe(CO) 3(NO)]--catalyzed cloke-wilson rearrangement

Johannes E.M.N. Klein, Gerald Knizia, Burkhard Miehlich, Johannes Kästner, Bernd Plietker

Research output: Contribution to journalArticle

30 Scopus citations

Abstract

A quantum chemical investigation of the Bu4N[Fe(CO) 3(NO)]-catalyzed Cloke-Wilson rearrangement of vinyl cyclopropanes is reported. It was found that allylic C-C bond activation can proceed through a SN2 or SN2-type mechanism. The application of the recently reported intrinsic bond orbital (IBO) method for all structures indicated that one Fe-N π bond is directly involved. Further analysis showed that during the reaction oxidation occurs at the NO ligand exclusively.

Original languageEnglish (US)
Pages (from-to)7254-7257
Number of pages4
JournalChemistry - A European Journal
Volume20
Issue number24
DOIs
StatePublished - Jun 10 2014

All Science Journal Classification (ASJC) codes

  • Chemistry(all)

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