OLEFIN POLYMERIZATION CATALYSTS BEYOND GROUP-IV METALLOCENES Tom Ziegler, Liqun Deng, Rochus Schmid and Peter Margl, Department of Chemistry, University of Calgary, Calgary, Alberta, Canada T2N 1N4

Abstract We present an investigation on the potential of first row transition metals with a d-electron count from 1 to 8 as olefin polymerization catalysts by means of first principles density functional theory (DFT) type calculations. We considered generic model systems with the cationic catalyst bearing two or three nitrogen ligands (NH₂^- and NH₃) as well as elaborate ligand designs with bulky substituents on the chelating nitrogen atoms. A discussion will be given of catalysts under development by various experimental groups as well as potential catalysts designed by DFT calculations