Synthesis, X-ray crystal structure, and electronic structure of a trinuclear WCu2 cluster containing a hexathiolato tungsten(IV) core

Abstract

In the new compound (PPh₃)Cu(µ-Sptol)₃W(µ-Sptol)₃Cu(PPh₃), (ptol = 4-methylphenyl, p-tolyl), the tungsten is homoleptically ligated by six thiolate ligands, and co-ordinates to two copper(I) atoms in a biconfacial octahedral/tetrahedral geometry; density functional calculations of an idealized model show that the major component of the bonding is transfer of charge from S to Cu, with a smaller contribution from a metal–metal bonding interaction.