Olefin oligomerization reactions theoretical studies using cyclometallated palladium(II) catalysts and experimental studies on platinum(II) analogues

Doctoral Thesis

2012

Permanent link to this Item
http://hdl.handle.net/11427/10908
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thesis_sci_2012_zheng_f.pdf (6.79 MB)
Authors
Zheng, Feng
Supervisors
Moss, John R
Hutton, Alan T
Mapolie, Selwyn F
Van Sittert, Cornie GCE
Journal Title
Link to Journal
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Publisher
Publisher

University of Cape Town

Department
Department of Chemistry
Faculty
Faculty of Science
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Abstract
Ethylene oligomerization reactions catalysed by cyclometallated palladium(II) N-benzylidenebenzylamine complexes were studied theoretically. Density functional theory (DFT) calculations are reported on the interaction of various MAO models with the methylated pre-catalyst. The neutral MAO dissociation process is shown to remain the major interaction that takes place in the Pd/MAO interactions. On the other hand, the formal methyl abstraction process could be also feasible if more energy is provided. Therefore, the relative energies were calculated for intermediates and transition states for both Cossee-type and metallacycle mechanisms.
Description

Includes abstract.


Includes bibliographical references.

Keywords
Chemistry

Reference:

Zheng, F. 2012. Olefin oligomerization reactions theoretical studies using cyclometallated palladium(II) catalysts and experimental studies on platinum(II) analogues. University of Cape Town.

Collections
PhD / Doctoral