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Valence bonds in elongated boron clusters

Arvanitidis, A. G., Lim, K. Z., Havenith, R. W. A. & Ceulemans, A., 5-Jul-2018, In : International Journal of Quantum Chemistry. 118, 13, 11 p., e25575.

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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
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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