Regiochemistry of propene insertion with group 4 polymerization catalysts from a theoretical perspective

Andrea Correa, Giovanni Talarico, Luigi Cavallo*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

25 Scopus citations


The regiochemistry of monomer insertion in propene polymerization promoted by group 4 metal catalysts has been investigated by using DFT methods. We calculated primary and secondary propene insertion on metallocenes, constrained geometry catalysts and post-metallocene systems analyzing the effects of ligand framework, growing chain and metal. Our study supports the concept that for metallocene-based catalysts the regiochemistry of propene is mainly originated by steric effects. Instead, for octahedral systems a delicate balance between steric and electronic effects is found. This allows to play with the electronic properties of the ligand framework to tune finely the regiochemistry of polymerization.

Original languageEnglish (US)
Pages (from-to)4519-4527
Number of pages9
JournalJournal of Organometallic Chemistry
Issue number21
StatePublished - Oct 1 2007


  • DFT calculations
  • Propene polymerization
  • Regiochemistry

ASJC Scopus subject areas

  • Biochemistry
  • Physical and Theoretical Chemistry
  • Organic Chemistry
  • Inorganic Chemistry
  • Materials Chemistry

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