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Zirconocene interaction with MAO on (111) and (100) silica surfaces
Author(s) -
Juan Alfredo,
Damiani Daniel,
Pistonesi Carolina
Publication year - 2000
Publication title -
macromolecular theory and simulations
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.37
H-Index - 56
eISSN - 1521-3919
pISSN - 1022-1344
DOI - 10.1002/1521-3919(20000801)9:7<381::aid-mats381>3.0.co;2-7
Subject(s) - methylaluminoxane , cationic polymerization , catalysis , chemistry , polymerization , polymer chemistry , atom (system on chip) , crystallography , metallocene , organic chemistry , polymer , computer science , embedded system
This work examines a polymerisation catalyst based on zirconocene with methylaluminoxane (MAO) as a cocatalyst on silica surfaces. Calculations were carried out using the Atom Superposition and Electron Delocalisation 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 final 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 (100) plane, resulting in this case in the formation of a MAO‐zirconocene complex as a final and most stable state.