The Occurrence of π Molecular Orbitals in Planar Boron Clusters

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<jats:title>Abstract</jats:title> <jats:p>The energy of the lowest π molecular orbital in a planar boron cluster can be estimated from the connectivity of constituent boron atoms, or the mean valency of the boron atoms. Low-energy π molecular orbitals were then predicted to occur in all realistic planar polycyclic boron clusters. In fact, all such boron clusters studied have one or more π molecular orbitals with two or more π electrons. They are aromatic with positive topological resonance energies. π Conjugation and aromaticity must be totally or partially responsible for the planarity of low-energy boron clusters.</jats:p>

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