Journal
CHEMISTRY-A EUROPEAN JOURNAL
Volume 21, Issue 2, Pages 579-589Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/chem.201404282
Keywords
computer chemistry; ligands; magnetic properties; NMR spectroscopy; ruthenium
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Funding
- Deutsche Forschungsgemeinschaft within the Emmy-Noether Program [SCHN950/1]
- Flemish Science Foundation (FWO)
- INPAC program of the University of Leuven
- Methusalem program of the University of Leuven
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Functionalization of the PNP pincer ligand backbone allows for a comparison of the dialkyl amido, vinyl alkyl amido, and divinyl amido ruthenium(II) pincer complex series [RuCl{N(CH2CH2PtBu2)(2)}], [RuCl{N(CHCHPtBu2)(CH2CH2PtBu2)}], and [RuCl{N(CHCHPtBu2)(2)}], in which the ruthenium( II) ions are in the extremely rare square-planar coordination geometry. Whereas the dialkylamido complex adopts an electronic singlet (S=0) ground state and energetically low-lying triplet (S=1) state, the vinyl alkyl amido and the divinyl amido complexes exhibit unusual triplet (S=1) ground states as confirmed by experimental and computational examination. However, essentially non-magnetic ground states arise for the two intermediate-spin complexes owing to unusually large zero-field splitting (D> +200 cm(-1)). The change in ground state electronic configuration is attributed to tailored pincer ligand-to-metal pi-donation within the PNP ligand series.
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