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Cyclopentadienyl type η 5 -π-complexes of C 60 fullerene derivatives with indium and thallium: simulation of molecular and electronic structure by the MNDO/PM3 methodof C 60 fullerene derivatives with indium and thallium: simulation of molecular and electronic structure by the MNDO/PM3 method

Chistyakov, A. ; Stankevich, I.

Russian Chemical Bulletin, 1997, Vol.46(11), pp.1832-1837 [Periódico revisado por pares]

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  • Título:
    Cyclopentadienyl type η 5 -π-complexes of C 60 fullerene derivatives with indium and thallium: simulation of molecular and electronic structure by the MNDO/PM3 methodof C 60 fullerene derivatives with indium and thallium: simulation of molecular and electronic structure by the MNDO/PM3 method
  • Autor: Chistyakov, A. ; Stankevich, I.
  • Assuntos: fullerene, π-complexes, thallium, indium ; quantum-chemical calculation, MNDO/PM3 method
  • É parte de: Russian Chemical Bulletin, 1997, Vol.46(11), pp.1832-1837
  • Descrição: The results of MNDO/PM3 calculations of η 5 -π-C 60 R 5 M complexes (R=H and Ph; M=Tl and In) are reported. Local energy minima and geometric parameters as well as the heats of formation and ionization potentials were determined for all systems in question. The nature of chemical M— pent bonding ( pent is the pentagonal face) is discussed. The results of calculations are compared with experimental data that confirm our predictions about the possibility of existence of stable cyclopentadienyl type η 5 -π-complexes of C 60 fullerence derivatives. The stability of the C 60 In 12 complex with the I h symmetry, in which the In atoms are coordinated to each of 12 pentagonal faces of C 60 fullerene, was estimated. The energy of the In— pent bond (62.4 kcal mol −1 ) is close to that in C 60 H 5 In (64.5 kcal mol −1 ).
  • Idioma: Inglês

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