Bulletin of the Chemical Society of Japan
Online ISSN : 1348-0634
Print ISSN : 0009-2673
 
The Occurrence of π Molecular Orbitals in Planar Boron Clusters
Yuto NakagamiNobu-Yuki SuzukiRika SekineTaisuke MatsuuraJun-ichi Aihara
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2012 Volume 85 Issue 4 Pages 475-480

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Abstract

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.

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© 2012 The Chemical Society of Japan
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