Zirconocene interaction with MAO on (111) and (100)

JUAN, ALFREDO; DAMIANI, DANIEL; PISTONESI, CAROLINA

MACROMOLECULAR THEORY AND SIMULATIONS

WILEY-V C H VERLAG GMBH

Lugar: Weinheim; Año: 2000 vol. 9 p. 381 - 387

1022-1344

This work examines a polymerisation catalyst based on zirconocene with methylaluminoxane (MAO) as a cocatalyst on silica surfaces. alculations were carried out using the Atom Superposition and Electron De1ocalisation method (ASED-MO) considering the (111) and (100) silica planes, both completely and partially hydrated. Our results suggest the production of a cationic zirconocene as a [mal step for the active site formation for (111) silica plane, occurring preferentially on partially hydrated silica. On the contrary this may not be possible for the (l (0) plane, esulting in this case in the formation of a MAO-zirconocene complex as a final and most stable state.his work examines a polymerisation catalyst based on zirconocene with methylaluminoxane (MAO) as a cocatalyst on silica surfaces. alculations were carried out using the Atom Superposition and Electron De1ocalisation method (ASED-MO) considering the (111) and (100) silica planes, both completely and partially hydrated. Our results suggest the production of a cationic zirconocene as a [mal step for the active site formation for (111) silica plane, occurring preferentially on partially hydrated silica. On the contrary this may not be possible for the (l (0) plane, esulting in this case in the formation of a MAO-zirconocene complex as a final and most stable state.