Ion pairs formed in metallocene-based systems by the “double activation” mechanism and their catalytic activity |
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Authors: | L Yu Ustynyuk E A Fushman A Razavi |
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Institution: | (1) Faculty of Chemistry, Moscow State University, Moscow, 117234, Russia;(2) Semenov Institute of Chemical Physics, Russian Academy of Sciences, Moscow, 117977, Russia;(3) Centre de Recherche Du Groupe Total, Zone Industrielle C, B-7181 Seneffe (Feluy), Belgium |
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Abstract: | The DFT method is used to study the interaction between metallocene catalyst precursors used in ethylene and propylene polymerization
and two molecules of the Al-containing cocatalyst Al(C6F5)3. The participation of two Al centers in metallocene activation accounts for the catalytic activity and other properties of
the catalytic systems. Two energy parameters characterizing the number of active sites and the polymerization rate per site
are calculated.
Published in Russian in Kinetika i Kataliz, 2006, Vol. 47, No. 2, pp. 215–222.
The article was translated by the authors. |
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