Structure and Reactivity of Low Coordination Transition Metal Complexes

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Professor Thomas R. Cundari of the University of North Texas is supported by the Inorganic, Bioinorganic and Organometallic Chemistry Program to develop and apply effective computational frameworks for modeling open-shell and low coordination transition metal complexes. The first study focuses on the activation and functionalization of strong bonds such as those in nitrogen (N2) using iron(beta-diketiminate) complexes. This research will influence our understanding of biological nitrogenase reactions and industrial catalysts that are used for the synthesis of ammonia and ammonium nitrate (agricultural fertilizers). In a second study, copper complexes will be investigated, especially with regard to their electronic properties. These complexes are also useful models for biological enzymes and serve as industrial intermediates in the production of polymers, coatings, pharmaceuticals, and agrochemicals. The research activities include opportunities for the training of early career scientists and student-teacher and student-student mentorship. Research collaborations with several experimental groups will give undergraduate and graduate students a broad perspective at the interface of computational and synthetic chemistry and prepare them for future scientific careers.