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Planar hexacoordinate gallium.

ABSTRACT: We report the first planar hexacoordinate gallium (phGa) center in the global minimum of the GaBe6Au6 + cluster which has a star-like D 6h 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.

SUBMITTER: Wang MH

PROVIDER: S-EPMC8612373 | biostudies-literature | 2021 Nov

REPOSITORIES: biostudies-literature

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Planar hexacoordinate gallium.

Wang Meng-Hui MH Chen Chen C Pan Sudip S Cui Zhong-Hua ZH

Chemical science 20211026 45

We report the first planar hexacoordinate gallium (phGa) center in the global minimum of the GaBe6Au6 + cluster which has a star-like D 6h 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 for ...[more]

PMID: 34909147

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