Computationally Guided Design of Catalysts for Fluoroolefin Polymerization

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Professor Klaus H. Theopold of the Department of Chemistry and Biochemistry at the University of Delaware is jointly supported by the Inorganic, Bioinorganic and Organometallic Chemistry Program and Office of International Science and Engineering to participate in an international collaboration with Professor Peter M. Burger of the University of Hamburg in Germany through the newly implemented NSF-DFG Program. Their project will focus on the identification of catalysts for the homo- and co-polymerization of fluoro-olefins by coordination polymerization. The synergies resulting from the integration of synthetic and characterizational experience (Theopold group) and theoretical and computational expertise (Burger group) and will create a deeper fundamental understanding of the organometallic and polymerization reactivities. The targeted fluoropolymers are high-performance polymers that cover a wide range of unique applications including: electrical insulation, chemically resistant coatings, seals and liners, and non-stick surfaces. The computationally-guided search for active catalysts to produce the desired fluoropolymers is anticipated to be more efficient than random screening and is a powerful educational method for training new scientists. Undergraduate and graduate students involved in this research will gain a diverse set of experimental and computational skills as they participate in the exchange program between the U.S. and German laboratories. Beyond the scientific benefits of the program, the international nature of the cooperation offers attractive opportunities for the participating students to experience a different culture and to make contacts outside their local and national chemistry communities.