Valence bonds in elongated boron clusters
- Author
- Athanasios G. Arvanitidis, Kie Zen Lim, Remco Havenith (UGent) and Arnout Ceulemans
- Organization
- 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: http://hdl.handle.net/1854/LU-8667428
- 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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