A Density Functional Study on Activation and Ion-Pair Formation in Group IV Metallocene and Related Olefin Polymerization Catalysts

5/26/99


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Table of Contents

Title Page

Activation of Precatalysts

Reactions of the Contact Ion-Pair

Major Sections of study

Computational Details

Enthalpy of Methide Abstraction

Charge Analysis of Methide Abstraction

Effect of Alkyl Substitution on Amido Ligand

Effect of Methyl Substitution on Cp Rings

Toluene Complexed Ion and Ion-pairs from Mono-Cp Catalyst

Toluene Complexed Ion and Ion-pairs from CGC Catalyst

Toluene Complexed Ion and Ion-pairs from Bis-Cp Catalyst

Olefin Complexed Ion and Ion-pairs from Mono-Cp Catalyst

Olefin Complexed Ion and Ion-pairs from CGC Catalyst

Olefin Complexed Ion and Ion-pairs from Bis-Cp Catalyst

Activation Pathway for Mono-Cp and CGC Catalysts

Activation Pathway for Bis-Cp Catalysts

Future Work

Conclusions

Author: Mary Chan

Email: marchan@ucalgary.ca

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