Valence bonds in elongated boron clusters

Athanasios G. Arvanitidis*, Kie Zen Lim, Remco W. A. Havenith, Arnout Ceulemans

*Corresponding author for this work

Research output: Contribution to journalArticleAcademicpeer-review

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Abstract

A well-defined class of planar or quasi-planar elongated boron clusters, of type B7+3nq-, serves as a basis to identify the valence bond picture of delocalized boron networks. The origin of the series is the B7- cluster, which exhibits sigma-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 -bonding, peripheral sigma-bonding and multicenter inner sigma-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.

Original languageEnglish
Article numbere25575
Number of pages11
JournalInternational Journal of Quantum Chemistry
Volume118
Issue number13
DOIs
Publication statusPublished - 5-Jul-2018

Keywords

  • boron clusters
  • computational chemistry
  • induction method
  • multicenter bonding
  • COLLISION-INDUCED DISSOCIATION
  • ELECTRONIC-STRUCTURE
  • DISK AROMATICITY
  • AB-INITIO
  • B-N
  • PLANAR
  • THERMOCHEMISTRY
  • EXCHANGE
  • BEHAVIOR
  • B-13(+)

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