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

110 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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Solvation
solvation
ethylene
polymerization
Metals
Polymerization
catalysts
Catalysts
Geometry
geometry
metals
saturation
interactions

ASJC Scopus subject areas

  • Inorganic Chemistry
  • Organic Chemistry

Cite this

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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.",
author = "Giuseppe Lanza and Fragal{\`a}, {Ignazio L.} and Marks, {Tobin J}",
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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.

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