A large class of widely accepted mechanisms which allow an unprecedent tailoring of the polymerization catalytic systems for both Z and E isomers of internal olefins is investigated. The insertion reactions of Z- and E-butene with catalytic systems based on the C2-symmetric Me2Si(1-indenyl)2 ligand (bisInd in the following) and on the Cs-symmetric Me2Si(cyclopentadienyl-9-fluorenyl) ligand (CpFlu in the following) is studied. A double approach, based on combined quantum mechanics/molecular mechanics (QM/MM) techniques and on selected ethene/2-butene copolymerization runs is utilized. The insertion of Z-butene is favored with Cs-symmetric metallocenes, whereas insertion of E-butene should be favored with Cs-symmetric metallocenes.
|Number of pages
|American Chemical Society, Polymer Preprints, Division of Polymer Chemistry
|Published - Mar 2000
ASJC Scopus subject areas
- Polymers and Plastics