σ-Aromaticity in planar pentacoordinate aluminium and gallium clusters.

Sci Rep

Department of Chemistry, Advanced Computational Chemistry Centre, Cotton University, Panbazar, Guwahati, Assam, 781001, India.

Published: June 2022

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 CuAl and CuGa 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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Source
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC9203769PMC
http://dx.doi.org/10.1038/s41598-022-14430-4DOI Listing

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