Free from the time constraints of chemical synthesis, computational modeling allows the inorganic chemist to rapidly screen libraries of potential ligand frameworks and identify those that possess the characteristcs that will make catalysis possible. In our work, two families of copper-containing redox catalysts have been designed: a tris(pyrazolyl)borate model of type-2-copper-containing nitrite reductase that incorporates internal hydrogen bonding elements, and a series of pincer amine-armed N-heterocyclic carbene copper(I) compounds that have been tailored for use in generating Cu/O2 species. The synthesis of these compounds and their initial reactivity studies will also be discussed.

Development of biomimetic copper catalysts for redox reactions: From computational design to synthetic realization

245th National Meeting (2013)

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