title: Frontier orbitals of trivalent cages: (3,6) cages and (4,6) cages.
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.
authors.affiliation: Laboratorium voor Kwantumchemie, Katholieke Universiteit Leuven, Celestijnenlaan 200F, B-3001 Heverlee, Belgium.
authors.forename: S
authors.initials: S
authors.lastname: Compernolle
authors.forename: A
authors.initials: A
authors.lastname: Ceulemans