Issue 14, 2000

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.

Article information

Article type
Paper
Submitted
03 Apr 2000
Accepted
24 May 2000
First published
22 Jun 2000

Phys. Chem. Chem. Phys., 2000,2, 3121-3125

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

J. Aihara, Phys. Chem. Chem. Phys., 2000, 2, 3121 DOI: 10.1039/B002601H

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