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Why is bis-indenylchromium a dimer? A DFT investigation

Abstract : Unsubstituted bis-indenylchromium has been shown to be a dimer, Cr-2(Ind)(4), whereas the monomeric sandwich-type structure, Cr(Ind)(2), has been only observed for substituted relatives. DFT calculations indicate that dimerization allows the building of a quadruple Cr-Cr bond whereas it can still participate in five formal 2-electron metal-ligand bonds. Despite of this apparently favorable situation with respect to dimer stability, the energetic balance in favor of the dimer is computed not to be very large. Calculations on a series of related Cr, Mn, Fe and Co relatives indicate that Cr-2(Ind)(4) appears unique in terms of its stability relatively to its monomer. However, dimeric species such as Cr-2(Cp)(2)(Ind)(2), Cr-2(Cp)(4) or Mn-2(Ind)(4) appear to be not that much unstable relatively to their monomer for being observed under some specific circumstances.
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Submitted on : Friday, May 18, 2018 - 3:25:46 PM
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Bachir Zouchoune, Saber-Mustapha Zendaoui, Jean-Yves Saillard. Why is bis-indenylchromium a dimer? A DFT investigation. Journal of Organometallic Chemistry, Elsevier, 2018, 858, pp.47-52. ⟨10.1016/j.jorganchem.2017.12.035⟩. ⟨hal-01737389⟩



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