Issue 17, 2009

The σ delocalization in planar boron clusters

Abstract

The σ delocalization plays an important role in the stability of small boron clusters; therefore, it is important to establish under which circumstances this delocalization contributes to the aromaticity of these molecules. In this work, using electron localization function (ELF) calculations, we show that σ and π electrons follow different patterns of delocalization. For σ electrons the delocalization is mainly due to the pσ radial overlapping which decreases with ring size, thus, considerable delocalization is expected for small rings, while for the π subsystem, the Hückel rule of organic chemistry works successfully regardless of the cluster size.

Graphical abstract: The σ delocalization in planar boron clusters

Article information

Article type
Paper
Submitted
15 Oct 2008
Accepted
16 Feb 2009
First published
16 Mar 2009

Dalton Trans., 2009, 3328-3333

The σ delocalization in planar boron clusters

L. Rincon, R. Almeida, J. E. Alvarellos, D. Garcia-Aldea, A. Hasmy and C. Gonzalez, Dalton Trans., 2009, 3328 DOI: 10.1039/B818068G

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