title: Fe or Fe-NO catalysis? A quantum chemical investigation of the [Fe(CO)3(NO)](-)-catalyzed Cloke-Wilson rearrangement.
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.
authors.affiliation: Institut für Organische Chemie, Universität Stuttgart, Pfaffenwaldring 55, 70569 Stuttgart (Germany).
authors.forename: Johannes E M N
authors.initials: JE
authors.lastname: Klein
authors.forename: Gerald
authors.initials: G
authors.lastname: Knizia
authors.forename: Burkhard
authors.initials: B
authors.lastname: Miehlich
authors.forename: Johannes
authors.initials: J
authors.lastname: Kästner
authors.forename: Bernd
authors.initials: B
authors.lastname: Plietker
keywords: catalysis; cyclopropane; density functional calculations; iron; quantum chemistry