Probing the validity of the -CH2SiMe3 group as a model of the growing chain in mechanistic studies of olefin polymerization with group 4 catalysts

Jean Marie Ducéré, Luigi Cavallo*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

14 Scopus citations


Using a DFT approach we investigated the geometry and the stability of cationic bisindenyl zirconocenes paired up with a counterion and of general formula [rac-Me2Si(1-Ind)2ZrR]+/[MeB(C 6F5)3]- and [rac-Me 2Si(1-Ind)2ZrR]+/[B(C6F 5)4]-, R = -CH2SiMe3 or -CH2CHMe2 groups. The two R groups are differently agostic-bonded to the metal. The calculations evidence rather good similarity when systems bearing the two different R groups are compared in terms of geometry, relative energies, and the ion-pair separation energies. They validate to a large extent the -CH2SiMe3 group as a model of the growing chain in catalytic olefin polymerizations. However, they also underline some geometric differences that should be considered when mechanistic schemes are developed from experiments.

Original languageEnglish (US)
Pages (from-to)1431-1433
Number of pages3
Issue number6
StatePublished - Mar 13 2006

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Organic Chemistry
  • Inorganic Chemistry

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