Molecular modeling of the regiochemistry of olefin insertion with single-site polymerization catalysts

A. Correa*, G. Talarico, Luigi Cavallo

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

8 Scopus citations

Abstract

The regiochemistry of propene insertion promoted by metallocene and postmetallocene Column 4 metal catalysts is investigated with quantum mechanics techniques. It is shown that steric effects dominate the regiochemistry of monomer insertion with classical metallocene-based catalysts, whereas both electronic and steric effects contribute to the regiochemistry of propene insertion with postmetallocene catalysts.

Original languageEnglish (US)
Pages (from-to)170-175
Number of pages6
JournalKinetics and Catalysis
Volume47
Issue number2
DOIs
StatePublished - Mar 1 2006

ASJC Scopus subject areas

  • Catalysis
  • Chemistry(all)
  • Modeling and Simulation
  • Computer Science Applications

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