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Wednesday, April 26 • 8:30am - 10:00am
Computational studies on the oxidation and reduction of copper sulfonamides

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Strongly chelating ligands such as sulfonamides (sulf) are important in separation of metals, particularly in isolating trace elements. Further understanding of the nature of sulfonamide bonding could lead to a strong extraction agent for specific metals found in natural mineral deposits. It was determined experimentally that copper(II) coordinated to two sulfonamide ligands, Cu(sulf)2, had unusual geometric and potentiometric properties, being particularly stable with respect to multiple oxidations and reductions. Starting from the single-crystal X-ray generated geometry of Cu(sulf)2, a series of oxidized and reduced forms are studied using Density Functional Theory (DFT) and the Quantum Theory of Atoms In Molecules (ATAIM), in order to determine likely oxidation and reduction sites, and the nature of bonding of the ligand.

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Wednesday April 26, 2017 8:30am - 10:00am
Concourse - Wilma Sherrill Center