Cl©Li₅Cl₅^-: A Star-like Superhalogen Anion Featuring a Planar Pentacoordinate Chlorine at the Center.

ABSTRACT: Among the known planar pentacoordinate atoms, chlorine is missing due to its large radius and high electronegativity. Herein, we report the first star-like superhalogen anion D_5h Cl©Li₅Cl₅^- (1), which contains a planar pentacoordinate chlorine (ppCl) at the center. Computer structural searches and high-level calculations reveal that 1 is a true global minimum (GM) on the potential energy surfaces. Molecular dynamics simulations indicate it is kinetically stable against isomerization or decomposition. Although detailed chemical bonding analyses reveal one delocalized 6c-2e σ bond over the Cl©Li₅ central unit and five delocalized 3c-2e σ bonds along the periphery, while aromaticity has very little beneficial e

SUBMITTER: Bai LX 

PROVIDER: S-EPMC11357008 | biostudies-literature | 2024 Aug

REPOSITORIES: biostudies-literature