Correlation found between the HOMO–LUMO energy separation and the chemical reactivity at the most reactive site for isolated-pentagon isomers of fullerenes

Abstract

For isolated-pentagon isomers of fullerenes with up to 90 carbon atoms, the HOMO–LUMO energy separation is closely associated with the chemical reactivity at the most reactive site of the molecule. To be exact, the T value correlates very well with the minimum bond resonance energy (min BRE). Here, the T value is the HOMO–LUMO energy separation multiplied by the number of carbon atoms, and the min BRE is the minimum bond resonance energy in the molecule. This correlation explicitly shows that an isolated-pentagon fullerene isomer with chemically reactive substructures in general has a small HOMO–LUMO gap energy.