Structure, stability and bonding of the leapfrog B 24 0 ,±1,±2

Two new structural motifs of the B 24 clusters are constructed by use of the leapfrog transformation. The resulting leapfrog B 24 has either a bowl shape with a square vacancy or a quasi‐planar 2D close‐packed triangular boron sheet. The neutral and ionic forms of the latter are found to be more sta...

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Bibliographic Details
Published in:Journal of computational chemistry 2021-01, Vol.42 (2), p.72-80
Main Authors: Muya, Jules Tshishimbi, Isamura, Bienfait Kabuyaya, Patouossa, Issofa, Nguyen, Minh Tho, Ceulemans, Arnout
Format: Article
Language:English
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Summary:Two new structural motifs of the B 24 clusters are constructed by use of the leapfrog transformation. The resulting leapfrog B 24 has either a bowl shape with a square vacancy or a quasi‐planar 2D close‐packed triangular boron sheet. The neutral and ionic forms of the latter are found to be more stable than their homologous leapfrog bowl clusters, with the exception of the dicationic B 24 +2 . While the leapfrog isomer is less stable than the tubular double ring in the neutral state, it becomes competitive in some ionic states. The nucleus independent chemical shift, electron localization function, ring current maps and the electronic structure of leapfrog B 24 clusters reveal them to behave as aromatics.
ISSN:0192-8651
1096-987X
DOI:10.1002/jcc.26434