Influence of Terminal Ligands on the Electronic Structure of [Re6Q8]2+ complexes

What is it about?

This work is a theoretical piece that wants to describe properly the electronic structure and bonding nature of a set of hexarhenium chalcogenide (S, Se and Te) complexes with different terminal ligands (F, Cl, Br, I, CN, NC, SCN, NCS, OCN, NCO). This research was focused on the influence of these terminal ligands on their reactivity and also try to explain the preference of the core rhenium chacogenide core for some ligands.

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Why is it important?

We conclude that the most stable clusters are those that present the stronger σ-donor terminal ligands, whereas the cluster stability starts to decrease when the π-acceptor effect will be stronger; this fact is directly related to the terminal ligand lability and the strong electrophilic character of the [Re6(μ3-Q8)]2+ core.