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Indium-containing heterofullerenes and their η5-π-complexes

  • Physical Chemistry
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Russian Chemical Bulletin Aims and scope

Abstract

The molecular and electronic structure of hypothetical metallofullerenes In5C55 (1a) and In10C60 (2a) were simulated by the MNDO/PM3 method. Formally, heterofullerene1a is obtained from the C60 cluster by replacement of the carbon atoms at α-positions relative to one of the pentagons by In atoms, and cluster2a is obtained from the C70 cluster by replacement of the carbon atoms framing the polar pentagons of this fullerene by In atoms. Along with clusters1a and2a, their η5-π-complexes ln(η5-1a (1b) and ln2(2η5-2a) (2b) with one (1b) and two (2b) exohedral In atoms coordinated to the pentagons (pent *) isolated by In atoms were also studied. The energies of the In—pent * bonds in1b and2b are approximately equal to 104 kcal mol−1.

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Authors and Affiliations

  1. A. N. Nesmeyanov Institute of Organoelement Compounds, Russian Academy of Sciences, 28 ul. Vavilova, 117813, Moscow, Russian Federation

    I. V. Stankevich & A. L. Chistyakov

Authors
  1. I. V. Stankevich
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  2. A. L. Chistyakov
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Translated fromIzvestiya Akademii Nauk. Seriya Khimicheskaya, No. 5, pp. 880–883, May, 1998.

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Stankevich, I.V., Chistyakov, A.L. Indium-containing heterofullerenes and their η5-π-complexes. Russ Chem Bull 47, 851–854 (1998). https://doi.org/10.1007/BF02498151

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  • DOI: https://doi.org/10.1007/BF02498151

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