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 |
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ASJC Scopus subject areas
- Inorganic Chemistry
- Organic Chemistry
Cite this
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. / Lanza, Giuseppe; Fragalà, Ignazio L.; Marks, Tobin J.
In: Organometallics, Vol. 21, No. 25, 09.12.2002, p. 5594-5612.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Energetic, structural, and dynamic aspects of ethylene polymerization mediated by homogeneous single-site "constrained geometry catalysts" in the presence of cocatalyst and solvation
T2 - An investigation at the ab initio quantum chemical level
AU - Lanza, Giuseppe
AU - Fragalà, Ignazio L.
AU - Marks, Tobin J
PY - 2002/12/9
Y1 - 2002/12/9
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=0038488812&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=0038488812&partnerID=8YFLogxK
U2 - 10.1021/om0207764
DO - 10.1021/om0207764
M3 - Article
VL - 21
SP - 5594
EP - 5612
JO - Organometallics
JF - Organometallics
SN - 0276-7333
IS - 25
ER -