J Phys Chem A. 2005 Mar 24;109(11):2689-97.

Frontier orbitals of trivalent cages: (3,6) cages and (4,6) cages.

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Laboratorium voor Kwantumchemie, Katholieke Universiteit Leuven, Celestijnenlaan 200F, B-3001 Heverlee, Belgium.

Abstract

A qualitative molecular-orbital treatment and group-theoretical analysis reveals the nature of the frontier orbitals of (3,6) and (4,6) polyhedral cages, consisting of a hexagonal network with triangular and square defects, respectively. Leapfrog (3,6) cages have two nonbonding filled orbitals. Leapfrog (4,6) cages have a high HOMO-LUMO gap, while nonleapfrog (4,6) cages with octahedral symmetry have a very small HOMO-LUMO gap. The symmetry of the frontier orbitals is determined.

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Frontier orbitals of trivalent cages: (3,6) cages and (4,6) cages.

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