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Corannulene derivatives as models for calculations of fullerene derivatives

Vainer, G. ; Stankevich, I. ; Chistyakov, A.

Russian Chemical Bulletin, 1997, Vol.46(7), pp.1211-1215 [Periódico revisado por pares]

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  • Título:
    Corannulene derivatives as models for calculations of fullerene derivatives
  • Autor: Vainer, G. ; Stankevich, I. ; Chistyakov, A.
  • Assuntos: corannulene ; fullerene ; π-complexes ; radicals ; MNDO/PM3 method
  • É parte de: Russian Chemical Bulletin, 1997, Vol.46(7), pp.1211-1215
  • Descrição: Hypothetical derivatives of corannulene C 20 H 10 (Cor), namely, CorX 5 • radicals, CorX 5 − anions (X=H, Cl, or Br), and their η 5 -π-complexes with SiCp, were calculated by the MNDO/PM3 method. The possibilities of using the results of these calculations for modeling the electronic structure and geometry of fragments of the analogous complexes of the fullerene derivatives C 60 X 5 are discussed. Calculations of C 60 X 5 • radicals and C 60 X 5 − anions were also carried out. In all the compounds under study, the X atoms are attached to carbon atoms in α positions with respect to the same five-membered ring.
  • Idioma: Inglês

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