{"id":{"repo_id":"cape-town","oai_identifier":"oai:open.uct.ac.za:11427/10908"},"canonical_url":"https://search.dev.ndltd.org/etd/cape-town/oai:open.uct.ac.za:11427/10908","repository":{"repo_id":"cape-town","name":"University of Cape Town","base_url":"https://open.uct.ac.za/oai/request"},"display":{"title":"Olefin oligomerization reactions theoretical studies using cyclometallated palladium(II) catalysts and experimental studies on platinum(II) analogues","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.","abstract_html":"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.","abstract_has_math":false,"creators":["Zheng, Feng"],"institution":"Department of Chemistry","degree_name":null,"degree_level":null,"degree_discipline":null,"degree_department":null,"school":null,"contributors":[],"advisors":["Moss, John R","Hutton, Alan T","Mapolie, Selwyn F","Van Sittert, Cornie GCE"],"committee_chairs":[],"committee_members":[],"year":2012,"date_issued":"2012","date_published":"2012","updated_at":"2026-07-22T22:23:26Z","subjects":[],"languages":["eng"],"rights":[],"rights_urls":[],"identifier_entries":[]},"links":{"outbound_url":"http://hdl.handle.net/11427/10908","outbound_label":"Handle","outbound_source":"dc:identifier.uri"},"metadata_groups":[{"id":"people","label":"People","entries":[{"key":"dc:contributor.advisor","label":"Advisor","values":["Moss, John R","Hutton, Alan T","Mapolie, Selwyn F","Van Sittert, Cornie GCE"]},{"key":"dc:creator","label":"Author","values":["Zheng, Feng"]}]},{"id":"academic_context","label":"Academic Context","entries":[{"key":"dc:date.accessioned","label":"Dc Date Accessioned","values":["2015-01-01T13:08:57Z"]},{"key":"dc:date.available","label":"Dc Date Available","values":["2015-01-01T13:08:57Z"]},{"key":"dc:date.issued","label":"Date","values":["2012"]},{"key":"dc:publisher.department","label":"Dc Publisher Department","values":["Department of Chemistry"]},{"key":"dc:publisher.institution","label":"Dc Publisher Institution","values":["University of Cape Town"]},{"key":"dc:type","label":"Dc Type","values":["Doctoral Thesis"]},{"key":"dc:type.qualificationlevel","label":"Dc Type Qualificationlevel","values":["Doctoral"]},{"key":"dc:type.qualificationname","label":"Dc Type Qualificationname","values":["PhD"]}]},{"id":"language_rights","label":"Language and Rights","entries":[{"key":"dc:language.iso","label":"Language (ISO)","values":["eng"]}]},{"id":"identifiers","label":"Identifiers","entries":[{"key":"dc:identifier.uri","label":"Identifier URI","values":["http://hdl.handle.net/11427/10908"]}]},{"id":"additional","label":"Additional Metadata","entries":[{"key":"dc:description","label":"Description","values":["Includes abstract.","Includes bibliographical references."]},{"key":"dc:description.abstract","label":"Abstract","values":["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."]},{"key":"dc:title","label":"Title","values":["Olefin oligomerization reactions theoretical studies using cyclometallated palladium(II) catalysts and experimental studies on platinum(II) analogues"]}]}],"canonical_facts":{"dc:contributor.advisor":["Moss, John R","Hutton, Alan T","Mapolie, Selwyn F","Van Sittert, Cornie GCE"],"dc:creator":["Zheng, Feng"],"dc:date.accessioned":["2015-01-01T13:08:57Z"],"dc:date.available":["2015-01-01T13:08:57Z"],"dc:date.issued":["2012"],"dc:description":["Includes abstract.","Includes bibliographical references."],"dc:description.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."],"dc:identifier.uri":["http://hdl.handle.net/11427/10908"],"dc:language.iso":["eng"],"dc:publisher.department":["Department of Chemistry"],"dc:publisher.institution":["University of Cape Town"],"dc:title":["Olefin oligomerization reactions theoretical studies using cyclometallated palladium(II) catalysts and experimental studies on platinum(II) analogues"],"dc:type":["Doctoral Thesis"],"dc:type.qualificationlevel":["Doctoral"],"dc:type.qualificationname":["PhD"]},"updated_at":"2026-07-22T22:23:26Z"}