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Modeling of the molecular and electronic structures of some mono- and biosmium complexes of fullerene C 60

Gal’pern, E. ; Sabirov, A. ; Novikov, Yu. ; Stankevich, I.

Russian Chemical Bulletin, 2011, Vol.60(8), pp.1556-1563 [Periódico revisado por pares]

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  • Título:
    Modeling of the molecular and electronic structures of some mono- and biosmium complexes of fullerene C 60
  • Autor: Gal’pern, E. ; Sabirov, A. ; Novikov, Yu. ; Stankevich, I.
  • Assuntos: fullerene ; metal fullerene complex ; ionization potential ; electron affinity ; MNDO/PM3 method ; density functional theory (DFT) ; PBE functional
  • É parte de: Russian Chemical Bulletin, 2011, Vol.60(8), pp.1556-1563
  • Descrição: The modeling of the molecular and electronic structures of the following mono- and biosmium complexes of fullerene C 60 was performed by quantum chemical methods (MNDO/PM3 and DFT/PBE): (η 2 -C 60 )[Os(PPh 3 ) 2 (CO)CNMe], (η 2 ,η 2 -C 60 )[Os(PPh 3 ) 2 (CO)(CNMe)] 2 , (η 2 -C 60 )[Os(PH 3 ) 2 (CO)H], (η 2 ,η 2 -C 60 )[Os(PH 3 ) 2 (CO)H] 2 , (η 2 -C 60 )[Os(PH 3 ) 2 (CO)CNMe], (η 2 ,η 2 -C 60 )[Os(PH 3 ) 2 (CO)CNMe] 2 , and (5-C 60 H 5 )[Os(C 5 H 5 )], (5, 5-C 60 H 10 )[Os(C 5 H 5 )] 2 .The osmium atoms in the first six complexes are η 2 -coordinated by fullerene C 60 . In the last two complexes, the η 5 -coordination mode is observed. The structures of the radical anions of these complexes were calculated. The energies of the frontier orbitals were evaluated. The acceptor properties of the complexes are discussed. The electron affinities were estimated in two ways: from the energy of the lowest unoccupied molecular orbital (LUMO) and as the energy difference between the neutral molecule and its radical anion.
  • Idioma: Inglês

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