Title: Frontier orbitals of trivalent cages: (3,6) cages and (4,6) cages
Authors: Compernolle, Steven ×
Ceulemans, Arnout #
Issue Date: Mar-2005
Publisher: Amer chemical soc
Series Title: Journal of Physical Chemistry A vol:109 issue:11 pages:2689-2697
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.
ISSN: 1089-5639
Publication status: published
KU Leuven publication type: IT
Appears in Collections:Quantum Chemistry and Physical Chemistry Section
× corresponding author
# (joint) last author

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