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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 Cn and CnHm cages

Authors
  • Charkin, O. P.1
  • Klimenko, N. M.2
  • Charkin, D. O.3
  • Mebel, A. M.4
  • Lin, S. H.5
  • 1 Russian Academy of Sciences, Institute of Problems of Chemical Physics, Institutskii pr. 18, Chernogolovka, Moscow oblast, 142432, Russia , Chernogolovka, Moscow oblast (Russia)
  • 2 Lomonosov State Academy of Fine Chemical Technology, pr. Vernadskogo 86, Moscow, 117571, Russia , Moscow (Russia)
  • 3 Moscow State University, Chemical Department, Vorob’evy gory, Moscow, 119992, Russia , Vorob’evy gory, Moscow (Russia)
  • 4 Florida International University, Department of Chemistry and Biochemistry, University Park, Maiami, FL, 33199, USA , Maiami (United States)
  • 5 Academia Sinica, Institute of Atomic and Molecular Sciences, Taipei, Taiwan, 106, R.O.C. , Taipei (Taiwan)
Type
Published Article
Journal
Russian Journal of Inorganic Chemistry
Publisher
Nauka/Interperiodica
Publication Date
Jan 01, 2006
Volume
51
Issue
Suppl 1
Identifiers
DOI: 10.1134/S0036023606130018
Source
Springer Nature
License
Yellow

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 MX40,± and noble gas clusters Ng4 inside the “tetragonal” cages C60H36 (T), C60H24 (T), and C84 (Td); (ii) linear triatomic MX2 and tetratomic C2H2 and BNH2 molecules inside the prolate ellipsoidal C70 (D5h) cage; and (iii) planar benzene and borazole molecules inside the oblate ellipsoidal C84 (D6h) cage.

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