Halogen-chalcogen interactions in [Mo3X7Y7]3− clusters (X = S, Se, Te; Y = Cl, Br, I)

The nature of halogen-chalcogen bonds in [Mo3X7Y7]3− (X = S, Se, Te; Y = Cl, Br, I) clusters is studied using DFT quantum chemical calculations and the topological AIM theory. Comparison of the [Mo3X7Y7]3− and [Mo3X7Y]3+ electron densities at (3, −1) critical points and the calculated formation energies of the clusters shows that the bonds result from a joint effect of shared halogen-chalcogen interactions and electrostatic halogen-halogen repulsion and can be considered as an example of supramolecular interactions.