A metal–metal bond passing through the arene ligand: a theoretical study on inverse sandwiches X[Sc–C8H8–Sc]nX (X = F, Cl, Br; n = 1, 2)

Abstract

The Sc–Sc bond through the hole of C₈H₈ in X[Sc–C₈H₈–Sc]X (X = F∼Br) and the uninterrupted Sc–Sc–Sc–Sc bond-chain with both the Sc–Sc bond through C₈H₈ and the Sc–Sc bond between two [Sc–C₈H₈–Sc] units in X[Sc–C₈H₈–Sc]₂X are predicted. The molecules are roughly estimated as potentially electro-conductive by the low HOMO–LUMO gaps.