A theoretical insight into the formation of chalcogen bonding (ChB) interactions involving coordinated DMSO molecules as σ-hole donors and benzoate groups as σ-hole acceptors in a dinuclear copper(ii) complex

A dimeric copper(ii) complex, [Cu-2(mu(1,3)-L)(4)(DMSO)(2)] (HL = 2-chloro-4-nitrobenzoic acid), was synthesized and characterized by standard spectroscopic methods and X-ray analysis. In the solid state, conventional C-HMIDLINE HORIZONTAL ELLIPSISO and pi-pi stacking interactions are important forces governing the X-ray packing, as evidenced by Hirshfeld surface analysis. The formation of two chalcogen bonding (ChB) interactions involving coordinated DMSO molecules as sigma-hole donors and the O atoms of carboxylate groups as acceptors has been also described and studied by means of DFT calculations. The effect of the Cu coordination of DMSO on the intensity of the sigma holes has been studied using MEP surface analysis. The SMIDLINE HORIZONTAL ELLIPSISO and SMIDLINE HORIZONTAL ELLIPSIS pi contacts have been characterized by using a combination of QTAIM and NCI plot computational tools.

Automated summary

A dimeric copper(ii) complex was synthesized and characterized using standard spectroscopic methods and X-ray analysis. Important forces governing the X-ray packing in the solid state were found to be C-H and π-π stacking interactions, along with the formation of chalcogen bonding interactions. The effect of Cu coordination of DMSO on sigma holes intensity was studied using MEP surface analysis.