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

doi:10.1021/om0207764

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

Northwestern University

Research output: Contribution to journal › Article › peer-review

116 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 language	English
Pages (from-to)	5594-5612
Number of pages	19
Journal	Organometallics
Volume	21
Issue number	25
DOIs	https://doi.org/10.1021/om0207764
Publication status	Published - Dec 9 2002

ASJC Scopus subject areas

Physical and Theoretical Chemistry
Organic Chemistry
Inorganic Chemistry

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10.1021/om0207764

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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 › peer-review

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