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Center for Nonlinear Studies |
Oxidation state is a fundamental concept in chemistry, which is useful for keeping track of electrons, predicting chemical properties, and guiding syntheses. Over two hundred years after the concept was first proposed, it is still a major topic in fundamental chemistry to discover novel metal compounds with unusual oxidation state to further expand the understanding of their chemical behavior. However, the identification of oxidation state of metal center in chemical complex is complicated, as oxidation states can be impacted by multiple factors. It becomes especially more complicated for actinide systems. In this talk, I will present our recent work on determining unusual high and low oxidation states of metal center in molecular compounds across periodic table spanning from transition-metal to actinides using high-level quantum chemistry calculations. The validation of these oxidation state was confirmed by experimental spectroscopy.