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Theoretical study of host-guest interaction and its manifestations in the properties of model endohedral fullerenes with small covalent molecules inside the C n and C n H m cages

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Abstract

The results of ab initio quantum-chemical calculations of the structure, stability, and spectroscopic properties (normal frequencies, magnetic shielding constants, etc.) of the family of hypothetical (as yet unsynthesized) endohedral clusters listed in the title are surveyed. We consider the systems with (i) tetrahedral molecules and ions MX 0,±4 and noble gas clusters Ng4 inside the “tetragonal” cages C60H36 (T), C60H24 (T), and C84 (T d); (ii) linear triatomic MX2 and tetratomic C2H2 and BNH2 molecules inside the prolate ellipsoidal C70 (D 5h ) cage; and (iii) planar benzene and borazole molecules inside the oblate ellipsoidal C84 (D 6h ) cage.

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Authors and Affiliations

  1. Institute of Problems of Chemical Physics, Russian Academy of Sciences, Institutskii pr. 18, Chernogolovka, Moscow oblast, 142432, Russia

    O. P. Charkin

  2. Lomonosov State Academy of Fine Chemical Technology, pr. Vernadskogo 86, Moscow, 117571, Russia

    N. M. Klimenko

  3. Chemical Department, Moscow State University, Vorob’evy gory, Moscow, 119992, Russia

    D. O. Charkin

  4. Department of Chemistry and Biochemistry, Florida International University, University Park, Maiami, FL, 33199, USA

    A. M. Mebel

  5. Institute of Atomic and Molecular Sciences, Academia Sinica, P. O. Box 23-166, Taipei, Taiwan, 106, R.O.C.

    S. H. Lin

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  1. O. P. Charkin
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  3. D. O. Charkin
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  4. A. M. Mebel
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Charkin, O.P., Klimenko, N.M., Charkin, D.O. et al. Theoretical study of host-guest interaction and its manifestations in the properties of model endohedral fullerenes with small covalent molecules inside the C n and C n H m cages. Russ. J. Inorg. Chem. 51 (Suppl 1), S1–S27 (2006). https://doi.org/10.1134/S0036023606130018

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