Radical character of non-IPR isomer 28324 of C80 fullerene

The molecular structure of the 28324 isomer ( C 1 ) of C 80 fullerene was analyzed based on the concept of substructures in fullerene molecules and with allowance for results of relevant quantum chemical calculations. The distribution of single, double, and delocalized π-bonds is presented for the first time. It is shown that the instability of the fullerene studied is due to its open-shell structure and high local strain. It was found that positions of endohedral metal atoms inside the fullerene cage are in the region of the radical cluster discovered.