Modeling of Catalytic Bond Functionalization by Base and Noble Metal Catalysts

点击翻译按钮获取中文摘要

In this project funded by the Chemical Catalysis Program of the Chemistry Division, Thomas R. Cundari of the University of North Texas will use state-of-the-art computational chemistry modeling to study transition metal catalysis. Promising copper catalysts for hydrocarbon amination will be elucidated. In conjunction with experimental collaborators, modifications to first-generation catalysts will be sought with enhanced activity, selectivity, and substrate scope. Derivatives of these copper complexes that utilize zinc will be studied to potentially extend this family of catalysts, and to delineate important chemistry. Palladium catalysts will be researched to provide a foundation to understand base metal replacements for precious metal catalysts. NSF funding also will support analysis of the critical linkage between homogeneous (molecular) and heterogeneous (solid-state) catalysis. The broader impacts involve training graduate and undergraduate students in an interdisciplinary research environment, providing opportunities for student-teacher and student-student mentorship, and disseminating research results broadly through presentations at conferences and publications in journals.Catalysis via transition metal elements is vital to development of much needed, next-generation technologies, such as the catalytic reduction of the greenhouse gas carbon dioxide to liquid fuels, more efficient solar cells, and more energy efficient molecular electronics. The proposed research will reveal fundamental insights relevant to transition metal catalysts, which can in turn positively impact many applications such as hydrocarbon refining, biomass utilization as chemical feedstocks, and fine chemical production.