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

摘要

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 correlate 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.