A DFT Study of Ethylene Polymerization by Zirconocene-boron Catalytic Systems View Full Text


Ontology type: schema:Chapter     


Chapter Info

DATE

2001

AUTHORS

Ilya E. Nifant’ev , Leila Yu Ustynyuk , Dmitri N. Laikov

ABSTRACT

The effect of anion A on the energy profile of the interaction Cp2ZrEt+A + C2H4 → Cp2ZrBu+A (A = CH3B(C6F5)3, B(C6F5)4) was studied. The addition of olefin to the ion pair Cp2ZrEt+A is characterized by an appreciable energy barrier and even can be the rate-determining stage of the overall process. The “front-perpendicular” approach of ethylene molecule to nonagostic isomer of Cp2ZrEt+A (5c) was found to be energetically most favorable. The results suggest that “nonagostic” reaction channels characterized by stabilization of intermediates and transition states should be growing in importance with enhancement of the nucleophilicity of the counterion. More... »

PAGES

72-85

Book

TITLE

Organometallic Catalysts and Olefin Polymerization

ISBN

978-3-642-63987-6
978-3-642-59465-6

Author Affiliations

Identifiers

URI

http://scigraph.springernature.com/pub.10.1007/978-3-642-59465-6_7

DOI

http://dx.doi.org/10.1007/978-3-642-59465-6_7

DIMENSIONS

https://app.dimensions.ai/details/publication/pub.1025564513


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