Issue 45, 2021

Planar hexacoordinate gallium


We report the first planar hexacoordinate gallium (phGa) center in the global minimum of the GaBe6Au6+ cluster which has a star-like D6h geometry with 1A1g electronic state, possessing a central gallium atom encompassed by a Be6 hexagon and each Be–Be edge is further capped by an Au atom. The electronic delocalization resulting in double aromaticity (both σ and π) provides electronic stability in the planar form of the GaBe6Au6+ cluster. The high kinetic stability of the title cluster is also understood by Born–Oppenheimer molecular dynamics simulations. The energy decomposition analysis in combination with the ‘natural orbitals for chemical valence’ theory reveals that the bonding in the GaBe6Au6+ cluster is best expressed as the doublet Ga atom with 4s24p1 electronic configuration forming an electron-sharing π bond with the doublet Be6Au6+ moiety followed by Ga(s)→[Be6Au6+] σ-backdonation and two sets of Ga(p)←[Be6Au6+] σ-donations.

Graphical abstract: Planar hexacoordinate gallium

Supplementary files

Article information

Article type
Edge Article
14 Sep 2021
26 Oct 2021
First published
26 Oct 2021
This article is Open Access

All publication charges for this article have been paid for by the Royal Society of Chemistry
Creative Commons BY-NC license

Chem. Sci., 2021,12, 15067-15076

Planar hexacoordinate gallium

M. Wang, C. Chen, S. Pan and Z. Cui, Chem. Sci., 2021, 12, 15067 DOI: 10.1039/D1SC05089C

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