CAREER: Substrate Activation and Catalysis by Low-Coordinate Metal Isocyanides

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This award in the Chemical Synthesis (SYN) program supports work by Professor Joshua S. Figueroa at the University of California, San Diego (UCSD) to carry out fundamental studies on transition metal complexes in unique geometric and electronic structure environments. The specific goal of this work centers on the construction of transition metal isocyanide complexes with low coordination numbers. Such complexes have long been identified theoretically and in the gas phase, but are unknown in the condensed phase. However, these molecules promise to elicit a multitude of new reactivity patterns that are not only of fundamental interest, but will have significance in alternative energy processes, catalysis and commodity chemical production. Accordingly, the project sets forth general strategies for the synthesis of low-coordinate transition metal isocyanide complexes and details ensuing reactivity studies. The main focus of the education component of this project is to increase participation of a culturally diverse range of undergraduate and high school students in modern chemical research. Specifically, undergraduate and advanced high school students are introduced to modern computational chemistry methods through a formal introductory seminar course. Quantum chemical calculations are performed remotely by the students at the NSF funded San Diego Supercomputer Center located on the UCSD campus. Students then interface with faculty from UCSD and other Southern California institutions to use computational techniques to solve cutting-edge chemical research problems. This program is intended to serve as a distributed computational resource for practicing research chemists throughout the Southern California Region. This project uncovers new and important properties for transition metal containing molecules and positively impacts a broad range of problems including alternative energy conversion, carbon dioxide remediation and waste reduction in commodity chemical production.