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Zirconium arene triple-decker sandwich complexes: Synthesis, electronic structure and bonding

Abstract

Reduction of a permethylpentalene zirconium(IV) chloride complex [η8-Pn*Zr(μ-Cl)3/2]2(μ-Cl)2Li·THFx with KC8 in benzene results in activation of the aromatic solvent to yield an “inverted sandwich” complex, [η8-Pn*Zr]2(μ-η6:η6-C6H6) (1). The analogous reactions in toluene, cumene, o-xylene and m-xylene also yield analogous solvent activated triple-decker sandwich complexes, which have been structurally characterised by single-crystal X-ray diffraction. Edge energies in the Zr K-edge XANES spectra are not distinguishable between 1 and formally Zr(II) and Zr(IV) reference compounds, suggesting a broad edge structure. DFT calculations best describe the bonding in 1 as highly covalent with frontier molecular orbitals showing almost equal contributions from benzene and the Zr-permethylpentalene fragments.

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Publication details

The article was received on 10 Sep 2017, accepted on 12 Oct 2017 and first published on 13 Oct 2017


Article type: Communication
DOI: 10.1039/C7CC07083G
Citation: Chem. Commun., 2017, Accepted Manuscript
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    Zirconium arene triple-decker sandwich complexes: Synthesis, electronic structure and bonding

    A. F. R. Kilpatrick, J. Green, Z. Turner, J. Buffet and D. O’Hare, Chem. Commun., 2017, Accepted Manuscript , DOI: 10.1039/C7CC07083G

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