Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 2, Issue 14, Pages 3121-3125Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/b002601h
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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.
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