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σ-Aromaticity in planar pentacoordinate aluminium and gallium clusters.

ABSTRACT: 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 Cu₅Al²⁺ and Cu₅Ga²⁺ 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.

SUBMITTER: Kalita AJ

PROVIDER: S-EPMC9203769 | biostudies-literature | 2022 Jun

REPOSITORIES: biostudies-literature

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σ-Aromaticity in planar pentacoordinate aluminium and gallium clusters.

Kalita Amlan J AJ Sarmah Kangkan K Yashmin Farnaz F Borah Ritam R RR Baruah Indrani I Deka Rinu P RP Guha Ankur K AK

Scientific reports 20220616 1

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 Cu5Al2+ and Cu5Ga2+ 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 driv ...[more]

PMID: 35710864

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