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

摘要

The Sc-Sc bond through the hole of C8H8 in X[Sc-C8H8-Sc] X (X = F similar to 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](2)X are predicted. The molecules are roughly estimated as potentially electro-conductive by the low HOMO-LUMO gaps.