Planar hexacoordinate gallium†

Received: 11 Feb 2021, Revised: 16 Feb 2021, Accepted: 02 June 2021, Available online: 18 June 2021, Version of Record: 18 June 2021

Meng-hui Wang,a Chen Chen,a Sudip Pan *bc and Zhong-hua Cui *ad

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* Corresponding authors
a Institute of Atomic and Molecular Physics, Key Laboratory of Physics and Technology for Advanced Batteries (Ministry of Education), Jilin University, Changchun, China
E-mail: zcui@jlu.edu.cn
b Institute of Advanced Synthesis, School of Chemistry and Molecular Engineering, Jiangsu National Synergetic Innovation Center for Advanced Materials, Nanjing Tech University, Nanjing, China
c Fachbereich Chemie, Philipps-Universität Marburg, Hans-Meerwein-Strasse 4, 35032 Marburg, Germany
E-mail: pans@chemie.uni-marburg.de
d Beijing National Laboratory for Molecular Sciences, China

Abstract


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 4s24p⊥1 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



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