Chalcogen bonding in copper(II)-mediated synthesis

Area of Science:

• Supramolecular Chemistry
• Inorganic Chemistry
• Computational Chemistry

Background:

• Chalcogen bonds (ChB) are noncovalent interactions involving electrophilic chalcogen atoms.
• ChBs exhibit comparable strength and directionality to hydrogen and halogen bonds.
• Divalent/tetravalent chalcogen atoms offer multiple electrophilic centers, enhancing binding opportunities.

Purpose of the Study:

• To demonstrate the role of ChB in the secondary coordination sphere of metal complexes.
• To investigate copper(II)-mediated activation of dioxygen or nitrile groups via ChB.
• To analyze the structure-directing role and strength of ChBs in solid-state architectures.

Main Methods:

• Density Functional Theory (DFT) calculations to evaluate ChB strength.
• Analysis of molecular electrostatic potential (MEP) surfaces.
• Investigation of metal-coordination effects on ChB interactions.

Main Results:

• ChB plays a significant structure-directing role in solid-state architectures of metal complexes.
• Copper(II)-mediated activation of dioxygen/nitrile groups was observed through ChB.
• Metal coordination enhances the ability of selenoxide derivatives to form strong ChBs.

Conclusions:

• Chalcogen bonds are vital in the secondary coordination sphere of metal complexes.
• Metal coordination strengthens ChBs by modifying the electronic properties of the chalcogen atom.
• This work highlights the synthetic utility and structural importance of ChB in coordination chemistry.