Resonance energies of fullerenes with 4‐membered rings

Abstract

AbstractWe 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 π‐electron approach. A good linear correlation is found between the topologically defined indices [RE(CC)/e and TRE/e] and normalized SCF–UHF π‐electron energy. © 1995 John Wiley & Sons, Inc.