Fullerenes C100 and C108: new substructures of higher fullerenes

Based on our approach of theoretical modeling of the fullerene molecule electronic structures, an analysis of the molecular structures of isolated pentagon rule (IPR) isomer 450 (D5) of fullerene C100 and IPR isomer 1771 (D2) of fullerene C108 has been carried out. For the first time, the data about the distributions of single, double, and delocalized π-bonds in studied isomer molecules as well as their molecular formulas are presented. It is revealed that isomer 450 (D5) of fullerene C100 contains two substructures from condensed phenalenyl-radicals at the poles of the molecule (i.e., has an open electronic shell), whereas isomer 1771 (D2) of fullerene C108 has a closed electronic shell and contains substructure from condensed coronenes at the equator of the molecule. Their stabilities are evaluated in accordance with local strains in the molecules and/or the presence of radical substructures.