Computationally Guided Design of Catalysts for Fluoroolefin Polymerization

• Applicant: Professor Dr. Peter Burger
• Subject Area: Inorganic Molecular Chemistry - Synthesis and Characterisation
• Term: from 2006 to 2011
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 29118831

The main scope of this project is to develop novel catalysts for the coordination polymerization of fluoroolefins, i.e. alkenes that are either partially or fully fluorine substituted. Our experimental research builds on promising lead structures, which have been previously identified as active catalysts for the polymerization of olefins with polar substituents, e.g. methyl acrylates. A major aspect of this combined iterative experimental/theoretical project is to include high-level computations from the beginning in the design of new catalysts. An initial objective is the thorough calibration of the theoretical methods based on experimental thermodynamic and kinetic data. Furthermore, the experimental work will be guided/supported through the prediction of thermodynamic parameters of catalytic cycles for new catalysts, and, even more importantly through good estimates for reaction barriers. The latter is a major requisite for a rational catalyst design and will include a) chain growth in addition to b) well-established undesired chain termination processes, e.g. b-hydrogen transfer/elimination and in particular b-fluorine elimination steps. In, addition, we will work on a combinatorial high throughput computational approach to search for active fluoroolefin coordination polymerization catalysts.

• DFG Programme: Research Grants
• International Connection: USA
• Participating Person: Professor Dr. Klaus H. Theopold