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A Valence Bond Analysis of Olefin Polymerization Catalysts

A Valence Bond Analysis of Olefin Polymerization Catalysts. Timothy K. Firman and Tom Ziegler. Olefin Polymerization. Very important industrial processes Many non-metallocene catalysts have recently been discovered

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A Valence Bond Analysis of Olefin Polymerization Catalysts

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  1. A Valence Bond Analysis of Olefin Polymerization Catalysts Timothy K. Firman and Tom Ziegler

  2. Olefin Polymerization • Very important industrial processes • Many non-metallocene catalysts have recently been discovered • A variety of d0 homogeneous catalysts are known, as well as some which are d6, d7, or d8. • A better understanding of the effects of changing metal and ligands will lead to better catalysts

  3. Second Row Transition Metals

  4. Addition of an Amine Group

  5. Linked Ligands Electronically analogous to the previous model Ethyl bridges will restrict geometry, increasing uptake energy by lowering reorganization costs

  6. LocalizedOrbitals Olefin insertion

  7. More Localized Orbitals Chain Termination (via b-hydride transfer)

  8. Future Work • Analysis of amide/amine systems which include constraining ligands • Further investigation of electronic effects of ligands on transition state energies • Exploration of p-conjugated ring ligands with variable ligand-metal bond order.

  9. Acknowledgements Tom Ziegler Rochus Schmid Tom Gilbert Sergei Patchkovskii The Ziegler Group NSERC and Nova

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