Recently it has been studied that a compound may increase in reactivity during catalysis when one transition metal is in proximity to another transition metal. This project focuses on diruthenium complexes as possible super catalysts and/or molecular tweezers and indicators. While an experimental chemist Dr. Martin Chin has worked with the diruthenium complexes in his lab, the Hall group has worked on mapping the potential energy surface of the different products Dr. Chin has characterized thus far. The potential energy surface of gas-phase optimized structures with single-point solvation corrections has been examined using the B3LYP and wB97XD density functionals. Further calculations have been performed on a thought experiment of Dr. Chin's, where the diruthenium complexes resemble a type of molecular tweezer. The compound, though not synthesized in the lab, has been observed in calculations to have promise.

Computational study of diruthenium complexes: Super catalysts and molecular tweezers

243rd National Meeting (2012)

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