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On the possibility of existence of η 5 -π-complexes of C 60 fullerene: π-complexes with silicon

Chistyakov, A. ; Stankevich, L.

Russian Chemical Bulletin, 1996, Vol.45(10), pp.2294-2301 [Periódico revisado por pares]

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  • Título:
    On the possibility of existence of η 5 -π-complexes of C 60 fullerene: π-complexes with silicon
  • Autor: Chistyakov, A. ; Stankevich, L.
  • Assuntos: fullerene ; π-complexes ; silicon ; MNDO/PM3 method
  • É parte de: Russian Chemical Bulletin, 1996, Vol.45(10), pp.2294-2301
  • Descrição: Qualitative estimates of possibility of the formation of fullerene η 5 -π-complexes have been carried out by the MNDO/PM3 method. It was shown, as exemplified by the C 60 cluster, that the introduction of five univalent functional groups R (R = H, Cl, Br) to α-positions of a separate pentagon of C 60 with the formation of [R 5 C 60 ] − anions results in a pronounced increase in the π-electron density on the atoms of this five-membered cycle and more favorable conditions for the formation of π-bonds with the η 5 -ligand. The nature of the interaction between the atoms of the separate cycle in [R 5 C 60 ] − anion and η 5 -ligand was analyzed by the example of hypothetical sandwich systems R 5 C 60 SiCp. Half-sandwich complexes R 5 C 60 SiX (X = H, Cl) were also investigated. The local energy minima were found on the potential energy surfaces (PES) of systems R 5 C 60 SiCp and R 5 C 60 SiX with C 5p symmetry. These systems transform barrirlessly into q5-7E-complexes with the angular structure if the symmetry restrictions are removed. The most favorable conditions for η 5 -π-complexes of R 5 C 60 to form are realized for R = H. The results obtained were compared to those of semiempirical and nonempirical calculations of bis (cyclopentadienyl) silicon.
  • Idioma: Inglês

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