Redox-Active Tin Metal-Organic Framework with a Thiolate-Based Ligand

Area of Science:

• Materials Science
• Inorganic Chemistry
• Solid-State Chemistry

Background:

• Metal-organic frameworks (MOFs) and coordination polymers featuring thiolate ligands are recognized for their unique optical and electronic characteristics.
• Thiolate-based MOFs offer tunable properties for advanced material applications.

Purpose of the Study:

• To synthesize and characterize novel tin-based metal-organic frameworks (Sn-MOFs) utilizing thiolate coordinating groups.
• To investigate the electronic and redox properties of the synthesized Sn-MOFs.

Main Methods:

• Crystallization and isolation of KGF-4 and KGF-10 tin-metal-organic frameworks.
• Characterization of KGF-10 as a pure phase.
• Experimental and computational investigation of redox properties and electronic band structure using first-principles density functional theory (DFT) calculations.

Main Results:

• Successful preparation of two Sn-MOF crystal structures, KGF-4 and KGF-10, featuring tin-thiolate bonds.
• KGF-10 was isolated in pure form.
• KGF-10 exhibits notable redox properties and a semiconducting band structure, as predicted by DFT.

Conclusions:

• The synthesis of thiolate-based Sn-MOFs, specifically KGF-10, is achieved.
• KGF-10 possesses promising semiconducting and redox characteristics, indicating its potential for electronic and electrochemical applications.
• DFT calculations validate the observed electronic properties of KGF-10.