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

Johannes Klein, Gerald Knizia, Burkhard Miehlich, Johannes Kästner, Bernd Plietker

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31 Scopus citations


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
Issue number24
StatePublished - Jun 10 2014


  • catalysis
  • cyclopropane
  • density functional calculations
  • iron
  • quantum chemistry


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