Olefin oligomerization reactions theoretical studies using cyclometallated palladium(II) catalysts and experimental studies on platinum(II) analogues
Includes abstract. === Includes bibliographical references. === 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 mod...
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| Format: | Doctoral Thesis |
| Language: | English |
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University of Cape Town
2015
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| Online Access: | http://hdl.handle.net/11427/10908 |
| Summary: | Includes abstract. === Includes bibliographical references. === 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. |
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