Numerical Kekulé structures of fullerenes 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 C20 to C72 by constructing their Kekulé valence structures and averaging the pi-electron content of individual rings over all Kekulé 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.
Randić
Milan
M
National Institute of Chemistry, Hajdrihova 19, SI-1000 Ljubljana, Slovenia. mrandic@msn.com
Kroto
Harry W
HW
Vukicević
Damir
D