Theory-assisted design of catalysts for random copolymerization of functionalized olefins

The goal of the project is to design new transition-metal complexes with a reactivity that is highly selective for the alkene double bond function. The selectivity will be exploited in the development of functional group tolerant catalysts for coordinatio n copolymerization of ethylene with polar monomers. It is expected that such a catalyst, in turn, will offer control of the polymer microstructure (and thus the polymer properties) by further tailoring to obtain stereocontrol. We intend to obtain active a nd functional group tolerant catalysts for coordination copolymerization by a tight integration of theory-driven quantitative structure-activity relationships (QSAR) catalyst design with expertise in organic, inorganic and organometallic synthesis, struct ural characterization as well as catalyzed olefin polymerization. Target structures based on the mid- and late-transition metals will be generated by the QSAR prediction-approach and subsequently subjected to synthesis and testing of catalytic activity. O ptimization of stereospecificity of developed catalysts for copolymerization will probably have to be left for a future project.