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

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 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

Fingerprint

ASJC Scopus subject areas

Physical and Theoretical Chemistry
Organic Chemistry
Inorganic Chemistry

Cite this

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

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

@article{717b491b07204209876458cddb848a6e,

title = "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",

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.}",

year = "2002",

month = dec

day = "9",

doi = "10.1021/om0207764",

language = "English",

volume = "21",

pages = "5594--5612",

journal = "Organometallics",

issn = "0276-7333",

publisher = "American Chemical Society",

number = "25",

}

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

AN - SCOPUS:0038488812

VL - 21

SP - 5594

EP - 5612

JO - Organometallics

JF - Organometallics

SN - 0276-7333

IS - 25

ER -

Access to Document

10.1021/om0207764