Energetic, structural, and dynamic aspects of ethylene polymerization mediated by homogeneous single-site "constrained geometry catalysts" in the presence of cocatalyst and solvation: An investigation at the ab initio quantum chemical level

Giuseppe Lanza*, Ignazio L. Fragalà, Tobin Jay Marks

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

118 Scopus citations

Abstract

Energetic, structural, and dynamic aspects of ethylene polymerization mediated by homogeneous single-site constrained geometry catalysts in the presence of cocatalyst and solvation were investigated. Structures with short Ti+···[H3CB(C6F5 )3]- contacts involved metal coordinative saturation by the CH3- group or a counteranion aryl F. For structures with longer Ti+···[H3CB(C6F5 )3- contacts, the counteranion remained out of the metal coordination sphere and agostic interactions occurred between the n-propyl chain and Ti.

Original languageEnglish (US)
Pages (from-to)5594-5612
Number of pages19
JournalOrganometallics
Volume21
Issue number25
DOIs
StatePublished - Dec 9 2002

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Organic Chemistry
  • Inorganic Chemistry

Fingerprint

Dive into the research topics of 'Energetic, structural, and dynamic aspects of ethylene polymerization mediated by homogeneous single-site "constrained geometry catalysts" in the presence of cocatalyst and solvation: An investigation at the ab initio quantum chemical level'. Together they form a unique fingerprint.

Cite this