Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5416824 | Journal of Molecular Structure: THEOCHEM | 2009 | 4 Pages |
Abstract
The local Ï-Ï mixing phenomenon in C60 buckminsterfullerene is quantified. To accomplish this, the localized orbitals spanning the space of fullerene's Ï and Ï systems were orthogonalized and projected onto canonical molecular orbitals. The results show that there exist Ï-type molecular orbitals which possess â¼10% Ï character and vice versa. This strong mixing can be considered as a new evidence that contributes to the unconventional properties of fullerenes. The localized analysis detected bond bending for both Ï and Ï bonds which were deviated from their framework for nearly 14 degrees. Also, several localized aspects of the Ï system shows two types of Ï bonds while the Ï bonds are fairly equivalent.
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Authors
S.M. Azami, R. Pooladi, M.H. Sheikhi,