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Numerical Kekule structures and Partitioning of Pi-Electrons to Pentagonal and Hexagonal Rings

We calculated the partitioning of pi-electrons within individual pentagonal and hexagonal rings of fullerenes for a collection of fullerenes from C-20 to C-72 by constructing their Kekule valence structures and averaging the pi-electron content of individual rings over all Kekule valence structures. The resulting information is collected in Table 2, which when combined with the Schlegel diagram of fullerenes ( illustrated in Figure 7) uniquely characterizes each of the 19 fullerenes considered. The results are interpreted as the basic information on the distributions (variation) of the local (ring) pi-electron density.

Kekule strucutres; perfect matchings; modeling

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