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η5—π-Complexes of bowl-shaped precursors of C60 fullerene with MCp groups: stability estimates from DFT calculations. Complexes C21H9(MCp) n (n = 1—3; M = Fe, Ru)

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Abstract

Stability of the C21H9(MCp) n (n = 1—3; M = Fe, Ru) complexes containing the C21H9 radical, a representative bowl-shaped precursor of C60 fullerene, was estimated. The carbon skeleton of the radical comprises three pentagonal faces (pent). DFT calculations of the C21H9 radical and its complexes were carried out with full geometry optimization and the PBE exchange-correlation potential. The energies of the M—pent bonds were found to increase with an increase in n, being only slightly lower than those in the hypothetical icosahedral 12η5—π-C60(MCp)12 complexes and classical sandwich complexes M(Cp)2. The increased stability of the C21H9(MCp) n complexes was explained by greater involvement of the conjugated system of the polyhedral skeleton in the interaction.

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Authors and Affiliations

  1. A. N. Nesmeyanov Institute of Organoelement Compounds, Russian Academy of Sciences, 28 ul. Vavilova, 119991, Moscow, Russian Federation

    A. L. Chistyakov & I. V. Stankevich

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  1. A. L. Chistyakov
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  2. I. V. Stankevich
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Chistyakov, A.L., Stankevich, I.V. η5—π-Complexes of bowl-shaped precursors of C60 fullerene with MCp groups: stability estimates from DFT calculations. Complexes C21H9(MCp) n (n = 1—3; M = Fe, Ru). Russian Chemical Bulletin 52, 1027–1030 (2003). https://doi.org/10.1023/A:1024441502303

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