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. 2014 Jun 10;20(24):7254-7.
doi: 10.1002/chem.201402716. Epub 2014 May 9.

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

Johannes E M N Klein  1 , Gerald Knizia, Burkhard Miehlich, Johannes Kästner, Bernd Plietker
Affiliations

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

Johannes E M N Klein et al. Chemistry. .

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.

Keywords: catalysis; cyclopropane; density functional calculations; iron; quantum chemistry.

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