Developing Synergy Between Experiment and Theory: Applications of EPR Spectroscopy to Transition Metal Catalysts

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AbstractCHE-0204847PI: Larsen, Sarah C.In this project, funded by the Experimental Physical Chemistry Program of the Chemistry Division, Larsen will conduct an experimental and computational investigation on electron paramagnetic resonance (EPR) of paramagnetic transition metal complexes. Density functional theory will be used to augment the experimental work in computing the electronic g-tensor and the hyperfine coupling tensor A, for transition metal complexes. CW and pulsed EPR will be used to study the local environment of transition metal catalysts. The experimental and computational techniques are synergistically linked in this project.This research deals with properties of certain metals that act as efficient catalysts to facilitate chemical reactions. These metals, known as transition metals due to their position in the periodic table, have magnetic properties that are probed by the technique of electron paramagnetic resonance. In conjunction with the experimental work, theoretical tools are used to elucidate the paramagnetic properties of these metal catalysts. Among the goals of this research is a better understanding of the catalytic process, which may ultimately lead to their improved technical use. Students and external collaborators participate in this research.