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 language | English |
|---|---|
| Pages (from-to) | 5594-5612 |
| Number of pages | 19 |
| Journal | Organometallics |
| Volume | 21 |
| Issue number | 25 |
| DOIs | |
| Publication status | Published - Dec 9 2002 |
ASJC Scopus subject areas
- Physical and Theoretical Chemistry
- Organic Chemistry
- Inorganic Chemistry
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Lanza, G., Fragalà, I. L., & Marks, T. J. (2002). 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. Organometallics, 21(25), 5594-5612. https://doi.org/10.1021/om0207764