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Ten-Electron Donor Indenyl Anion in Binuclear Transition-Metal Sandwich Complexes: Electronic Structure and Bonding Analysis

Abstract : Whereas dinuclear sandwich complexes of pentalene, azulene and naphthalene are not uncommon, their bis-indenyl counterparts are scarce, with only two M2(indenyl)2 examples known so far. This paper investigates by the means of DFT calculations the possibility for such compounds to exist for the M=Sc−Ni and Y-(Re)-Pd series. Stable diamagnetic species are predicted for total valence electron counts (TNE) of 34 and 40. The most favored situation corresponds to TNE = 34. For this electron count, which exhibits full ligand hapticity, no formal metal-metal bond exists, but only weak non-bonding attraction. Adding supplementary electrons (TNE \textgreater 34) results in partial ligand decoordination. When TNE \textless 34, metal-metal bonding is predicted to compensate electron deficiency, with the largest formal bond order for TNE = 26. However, in the case of the series of the first-row metals, the metal-metal interaction is rather weak, thus favoring the existence of low-lying high-spin states. On the other hand, all the second-row (and Re) complexes are computed to be diamagnetic. It is concluded that there is no specific reason for M2(indenyl)2 complexes not being isolable
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https://hal-univ-rennes1.archives-ouvertes.fr/hal-01307765
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Submitted on : Tuesday, April 26, 2016 - 5:17:52 PM
Last modification on : Friday, July 10, 2020 - 4:10:27 PM

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Saber-Mustapha Zendaoui, Jean-Yves Saillard, Bachir Zouchoune. Ten-Electron Donor Indenyl Anion in Binuclear Transition-Metal Sandwich Complexes: Electronic Structure and Bonding Analysis. ChemistrySelect, Wiley, 2016, 1 (5), pp.940--948. ⟨10.1002/slct.201600309⟩. ⟨hal-01307765⟩

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