Engineering Commons^™

Possible Side Reactions Due To Water In Emulsion Polymerization By Late Transition Metal Complexes Ii: Deactivation Of The Catalyst By A Wacker-Type Reaction, Roger L. Dekock, Iordan H. Hristov, Grant D. W. Anderson, Inigo Göttker-Schnetmann

University Faculty Publications and Creative Works

The transition metal catalyzed ethylene polymerization in water suspensions has been increasingly successful in the last couple of years. Water, however, adversely affects the polymerization process by deactivating the catalyst in a Wacker-type reaction. The cationic Pd(II)-diimine Brookhart catalyst 1 is studied here by a combination of quantum mechanics and molecular mechanics to determine the nature of the decomposition reaction. The study considers the decomposition process to take place in two stages. In the first stage, a coordinated olefin is attacked by a hydroxide group to ultimately produce a β-hydroxy-ethyl complex 2. The second step represents a decomposition to acetaldehyde …