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Valence bonds in elongated boron clusters

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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.
Keywords
boron clusters, computational chemistry, induction method, multicenter bonding, COLLISION-INDUCED DISSOCIATION, ELECTRONIC-STRUCTURE, DISK AROMATICITY, AB-INITIO, B-N, PLANAR, THERMOCHEMISTRY, B-13(+), B-19(-)

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Citation

Please use this url to cite or link to this publication:

MLA
Arvanitidis, Athanasios G., et al. “Valence Bonds in Elongated Boron Clusters.” INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, vol. 118, no. 13, 2018, doi:10.1002/qua.25575.
APA
Arvanitidis, A. G., Lim, K. Z., Havenith, R., & Ceulemans, A. (2018). Valence bonds in elongated boron clusters. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 118(13). https://doi.org/10.1002/qua.25575
Chicago author-date
Arvanitidis, Athanasios G., Kie Zen Lim, Remco Havenith, and Arnout Ceulemans. 2018. “Valence Bonds in Elongated Boron Clusters.” INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 118 (13). https://doi.org/10.1002/qua.25575.
Chicago author-date (all authors)
Arvanitidis, Athanasios G., Kie Zen Lim, Remco Havenith, and Arnout Ceulemans. 2018. “Valence Bonds in Elongated Boron Clusters.” INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 118 (13). doi:10.1002/qua.25575.
Vancouver
1.
Arvanitidis AG, Lim KZ, Havenith R, Ceulemans A. Valence bonds in elongated boron clusters. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY. 2018;118(13).
IEEE
[1]
A. G. Arvanitidis, K. Z. Lim, R. Havenith, and A. Ceulemans, “Valence bonds in elongated boron clusters,” INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, vol. 118, no. 13, 2018.
@article{8667428,
  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.}},
  articleno    = {{e25575}},
  author       = {{Arvanitidis, Athanasios G. and Lim, Kie Zen and Havenith, Remco and Ceulemans, Arnout}},
  issn         = {{0020-7608}},
  journal      = {{INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY}},
  keywords     = {{boron clusters,computational chemistry,induction method,multicenter bonding,COLLISION-INDUCED DISSOCIATION,ELECTRONIC-STRUCTURE,DISK AROMATICITY,AB-INITIO,B-N,PLANAR,THERMOCHEMISTRY,B-13(+),B-19(-)}},
  language     = {{eng}},
  number       = {{13}},
  pages        = {{11}},
  title        = {{Valence bonds in elongated boron clusters}},
  url          = {{http://doi.org/10.1002/qua.25575}},
  volume       = {{118}},
  year         = {{2018}},
}

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