RESONANCE ENERGIES OF FULLERENES WITH 4-MEMBERED RINGS

We report the resonance energies (REs) of Several fullerenes with 4-membered rings and their isomers with only 5- and 6-membered rings computed using the conjugated-circuit model [RE(CC)] and the topological resonance energy (TRE) model. Both aromaticity indices were normalized by dividing by the size of the considered fullerene [RE(CC)/e and TRE/e]. The results parallel the predictions by Gao and Herndon using the much more advanced SCF-UHF pi-electron approach. A good linear correlation is found between the topologically defined indices [RE(CC)/e and TRE/e] and normalized SCF-UHF pi-electron energy. (C) 1995 John Wiley & Sons, Inc.