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 J. Marks

Research output: Contribution to journalArticle

112 Citations (Scopus)

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
Pages (from-to)5594-5612
Number of pages19
JournalOrganometallics
Volume21
Issue number25
DOIs
Publication statusPublished - Dec 9 2002

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ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Organic Chemistry
  • Inorganic Chemistry

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