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Issue 8, 2013
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Structural and spin diversity of M(indenyl)2 transition-metal complexes: a DFT investigation

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Abstract

Full geometry optimization has been carried out for all the low-energy isomers of M(indenyl)2 (M = Sc–Ni, Y–Mo, Re, Ru–Pd). Depending on the electron-richness of the molecule, indenyl adopts various hapticities, some of them involving full or partial coordination of the C6 ring. Our results suggest that a judicious choice of substituents on the ligands should lead to the stabilization of η6-coordinated indenyl ligands. Indenyl is also shown to be quite flexible with respect to the spin ground state. Substituted iron and nickel bis-indenyl species should be characterizable in their triplet state. Thus, both from the point of view of coordination and the metal spin ground state, indenyl and cyclopentadienyl appear to behave quite differently.

Graphical abstract: Structural and spin diversity of M(indenyl)2 transition-metal complexes: a DFT investigation

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Article information


Submitted
20 Feb 2013
Accepted
23 Apr 2013
First published
20 May 2013

New J. Chem., 2013,37, 2293-2302
Article type
Paper

Structural and spin diversity of M(indenyl)2 transition-metal complexes: a DFT investigation

F. Chekkal, S. Zendaoui, B. Zouchoune and J. Saillard, New J. Chem., 2013, 37, 2293
DOI: 10.1039/C3NJ00196B

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