• Title of article

    Do C36 and C36H6 molecules have [36-D6h]fullerene structure?

  • Author/Authors

    Ito، نويسنده , , Akihiro and Monobe، نويسنده , , Tae and Yoshii، نويسنده , , Takao and Tanaka، نويسنده , , Kazuyoshi، نويسنده ,

  • Issue Information
    روزنامه با شماره پیاپی سال 2000
  • Pages
    7
  • From page
    32
  • To page
    38
  • Abstract
    In order to clarify whether C36 has a fullerene structure with D6h symmetry, B3LYP calculations were performed for hydrogenated species of the putative [36-D6h]fullerene (C36Hn; n=1, 2, 4, and 6) as well as mono- and dianions of C36H6. Contrary to the experimental results, it appears that the hydrogenated [36-D6h]fullerene no longer has a diradical character corroborating the high reactivity. If the long-lived C36H6 is derived from [36-D6h]fullerene, the first electron affinity is predicted to be 0.60 eV, lower than that of intact C36, 2.5 eV, and, furthermore, the 13C-NMR spectrum for C36H6 would show a signal in the extremely low field region.
  • Journal title
    Chemical Physics Letters
  • Serial Year
    2000
  • Journal title
    Chemical Physics Letters
  • Record number

    1773195