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Metal complexes of allyl derivatives of C 60 fullerene: molecular and electronic structure prediction from density functional calculations

Stankevich, I. ; Chistyakov, A.

Russian Chemical Bulletin, 2003, Vol.52(6), pp.1272-1279 [Periódico revisado por pares]

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  • Título:
    Metal complexes of allyl derivatives of C 60 fullerene: molecular and electronic structure prediction from density functional calculations
  • Autor: Stankevich, I. ; Chistyakov, A.
  • Assuntos: C fullerene ; polyhedral carbon clusters ; η—π-complexes ; η—π-complexes ; transition metal carbonyls ; quantum-chemical calculations ; density functional theory ; DFT—PBE method
  • É parte de: Russian Chemical Bulletin, 2003, Vol.52(6), pp.1272-1279
  • Descrição: The problem of existence of η 3 —π-complexes of C 60 fullerene with transition metal atoms is discussed. The complexes C 60 R 3 Co(CO) 3 (R = H, F, Cl, Br), C 60 H 3 NiCp, and C 60 H 3 Fe(CO)Cp, where C 60 R 3 is an allyl derivative of C 60 fullerene, were shown to be sufficiently stable. In these complexes the metal atoms are η 3 —π-bound to the fullerene cage. In contrast to this, the metal atoms in the C 60 H 3 Li and C 60 H 3 FeCp complexes are η 5 —π-coordinated to the carbon cage. Density functional calculations were carried out with the Perdew—Burke—Ernzerhof exchange-correlation potential (PBE). It was concluded that the type of bonding in the complexes of allyl derivatives of C 60 fullerene depends on the nature of the species attached. Among the systems studied, the maximum energy of the η 3 —π-bond was obtained for the C 60 H 3 NiCp complex. The results obtained can be useful in the design of synthesis of new fullerene derivatives with the η 3 —π-coordination of the transition metal atoms to the carbon cage.
  • Idioma: Inglês

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