Valence bonds in elongated boron clusters

Arvanitidis, Athanasios G., Lim, Kie Zen, Havenith, Remco W. A. and Ceulemans, Arnout 2018. Valence bonds in elongated boron clusters. International Journal of Quantum Chemistry 118 (13) , e25575. 10.1002/qua.25575

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Abstract

A well‐defined class of planar or quasi‐planar elongated boron clusters, of type urn:x-wiley:00207608:media:qua25575:qua25575-math-0001, serves as a basis to identify the valence bond picture of delocalized boron networks. The origin of the series is the urn:x-wiley:00207608:media:qua25575:qua25575-math-0002 cluster, which exhibits σ‐aromaticity. The cluster generating step is the repetitive expansion by three boron atoms in the direction of elongation. Specific electron counting rules are obtained for π‐bonding, peripheral σ‐bonding and multicenter inner σ‐bonding. A valence bond structure is introduced which explains the remarkable regularity in the bonding pattern. The analysis supports 4c‐2e bonds as an alternative to the common 3c‐2e bonds. The results are validated by symmetry induction and ab initio calculations.

Item Type:	Article
Date Type:	Publication
Status:	Published
Schools:	Chemistry
Publisher:	Wiley
ISSN:	0020-7608
Date of Acceptance:	11 December 2017
Last Modified:	14 Dec 2020 02:23
URI:	https://orca.cardiff.ac.uk/id/eprint/124981

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