σ-Aromaticity in planar pentacoordinate aluminium and gallium clusters

Planar hypercoordinate structures are gaining immense attention due to the shift from common paradigm. Herein, our high level ab initio calculations predict that planar pentacoordinate aluminium and gallium centres in Cu(5)Al(2+) and Cu(5)Ga(2+) clusters are global minima in their singlet ground sta...

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Detalles Bibliográficos
Autores principales: Kalita, Amlan J., Sarmah, Kangkan, Yashmin, Farnaz, Borah, Ritam R., Baruah, Indrani, Deka, Rinu P., Guha, Ankur K.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2022
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9203769/
https://www.ncbi.nlm.nih.gov/pubmed/35710864
http://dx.doi.org/10.1038/s41598-022-14430-4
Descripción
Sumario:Planar hypercoordinate structures are gaining immense attention due to the shift from common paradigm. Herein, our high level ab initio calculations predict that planar pentacoordinate aluminium and gallium centres in Cu(5)Al(2+) and Cu(5)Ga(2+) clusters are global minima in their singlet ground states. These clusters are thermodynamically and kinetically very stable. Detailed electronic structure analyses reveal the presence of σ-aromaticity which is the driving force for the stability of the planar form.

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