A DFT study of ethylene polymerization by zirconocene catalysts View Full Text


Ontology type: schema:ScholarlyArticle     


Article Info

DATE

2000-07

AUTHORS

I. E. Nifant'ev, L. Yu. Ustynyuk, D. N. Laikov

ABSTRACT

A DFT study of ethylene polymerization by zirconocene catalysts was carried out. Stationary points corresponding to intermediates and transition states were located on the potential energy surface of the [Cp2ZrC2H5]++C2H4 model system. Three possible reaction mechanisms involving the formation of β-agostic complexes were considered. The energy and thermodynamic characteristics for different reaction pathways were calculated. Corresponding activation energies lie in the range 3.9–6.8 kcal mol−1. More... »

PAGES

1164-1173

Identifiers

URI

http://scigraph.springernature.com/pub.10.1007/bf02495756

DOI

http://dx.doi.org/10.1007/bf02495756

DIMENSIONS

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