Bowl‐shaped Cluster CuB 12 − : A Viable Global Minimum with Twofold Aromaticity

Bowl‐shaped Cluster CuB 12 − : A Viable Global Minimum with Twofold Aromaticity

A low‐lying structure is revealed for the CuB 12 − cluster, which is bowl‐shaped. It consists of a triangular CuB 2 base and a B 10 rim. Molecular dynamics simulations indicates its structural robustness; at an elevated temperature (600 K), the base rotates reversibly within the B 10 perimeter. Chem...

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Veröffentlicht in:Chemphyschem 2022-10, Vol.23 (19)
Hauptverfasser: Solar‐Encinas, José, Leyva‐Parra, Luis, Yáñez, Osvaldo, Inostroza, Diego, Barrios‐Llacuachaqui, Julio R., Vásquez‐Espinal, Alejandro, Orellana, Walter, Tiznado, William
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Sprache:eng
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Zusammenfassung:A low‐lying structure is revealed for the CuB 12 − cluster, which is bowl‐shaped. It consists of a triangular CuB 2 base and a B 10 rim. Molecular dynamics simulations indicates its structural robustness; at an elevated temperature (600 K), the base rotates reversibly within the B 10 perimeter. Chemical bonding analysis detects 2σ‐ and 3π‐delocalized bonds, suggesting double aromaticity. This is also confirmed by two diatropic and concentric ring currents under an external magnetic field.
ISSN:1439-4235
1439-7641
DOI:10.1002/cphc.202200366