On the accessible reaction channels of vinyl gold(I) species: π- and [sigma]-pathways
The potential of vinyl Au species to react either through a controlled π- or σ-pathway is demonstrated. This nomenclature is directly derived from the orbitals of the vinyl Au species leading to the newly formed bonds. When the π-bond of the vinyl Au intermediate is transformed into a σ-bond, we nam...
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| Hauptverfasser: | , , , , |
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| Dokumenttyp: | Article (Journal) |
| Sprache: | Englisch |
| Veröffentlicht: |
19 July 2017
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| In: |
Chemistry - a European journal
Year: 2017, Jahrgang: 23, Heft: 45, Pages: 10901-10905 |
| ISSN: | 1521-3765 |
| DOI: | 10.1002/chem.201702023 |
| Online-Zugang: | Verlag, Volltext: http://dx.doi.org/10.1002/chem.201702023 Verlag, Volltext: http://onlinelibrary.wiley.com/doi/10.1002/chem.201702023/abstract Verlag, Volltext: http://onlinelibrary.wiley.com/doi/10.1002/chem.201702023/epdf 
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| Verfasserangaben: | Laura Nunes dos Santos Comprido, Johannes E.M.N. Klein, Gerald Knizia, Johannes Kästner, A. Stephen K. Hashmi |
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| 245 | 1 | 0 | |a On the accessible reaction channels of vinyl gold(I) species |b π- and [sigma]-pathways |c Laura Nunes dos Santos Comprido, Johannes E.M.N. Klein, Gerald Knizia, Johannes Kästner, A. Stephen K. Hashmi |
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| 520 | |a The potential of vinyl Au species to react either through a controlled π- or σ-pathway is demonstrated. This nomenclature is directly derived from the orbitals of the vinyl Au species leading to the newly formed bonds. When the π-bond of the vinyl Au intermediate is transformed into a σ-bond, we name it π-pathway, and a σ- to σ- transformation is named σ-pathway. Examples of reactions following these pathways are a Au-catalysed [3,3]-sigmatropic rearrangement and a protodeauration reaction. These reactions have been studied using intrinsic bond orbitals (IBOs) and allow for the clear identification of these pathways. Energies for the reaction path of the Au-catalysed [3,3]-sigmatropic rearrangement were in addition computed using CCSD(T)-F12. Analysis of the intrinsic reaction coordinate (IRC) of the [3,3]-sigmatropic rearrangement using IBOs further allows us to refine the previous mechanistic proposal and identifies a hidden intermediate along the reaction path. | ||
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