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
Link To Document :
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