Chalcogen bonding in copper(I) complexes of sulfur-containing ligands: structural and charge density analyses

Chalcogen bonding involving synthesized sulfur-containing compounds have crucial importance in supramolecular chemistry and crystal engineering [1], which involves finding the subtle role of non-covalent interactions in controlling the supramolecular architecture of coordination compounds. Even though the reports on electronic anisotropy in non-covalent interactions involving sulfur was negligible in the past, it has been highlighted in dozens of recent studies [2,3]. Herein, we report on the synthesis of new copper(I) complexes with sulfur-containing ligands. The influence of sulfur interactions on the supramolecular assemblies has been investigated by geometrical analysis and theoretical calculations. Topological analysis has also been employed, with respect to the Laplacian of electron density, in order to inspect the physical characteristic of the CB interactions. The non-covalent sulfur interactions in crystalline structures have been evaluated by wave function and DFT methods to acquire intuition into the CBs. So, the S⋯X (X= S, O, N, Cl) interactions, can be categorized as a lump-hole interaction; a region of charge depletion (hole) of sulfur, interacts with a region of charge concentration (lump) of another involved atom in the valence shell charge concentration (VSCC) which forms a chalcogen bond