Simulation of ethylene insertion in an aluminium catalyst
Ethylene insertion into [AIMe{MeC(NMe)2}]+ has been studied using quantum mechanical simulations. Both planewave Car-Parrinello and localised basis set DFT calculations predict an insertion barrier of approximately 25 kcal mol-1, in close agreement with estimates derived from experimental data. The...
| Main Authors: | , , |
|---|---|
| Format: | Journal article |
| Published: |
1999
|
| _version_ | 1826298612136542208 |
|---|---|
| author | Reinhold, M McGrady, J Meier, R |
| author_facet | Reinhold, M McGrady, J Meier, R |
| author_sort | Reinhold, M |
| collection | OXFORD |
| description | Ethylene insertion into [AIMe{MeC(NMe)2}]+ has been studied using quantum mechanical simulations. Both planewave Car-Parrinello and localised basis set DFT calculations predict an insertion barrier of approximately 25 kcal mol-1, in close agreement with estimates derived from experimental data. The calculated barrier for insertion into a methyl bridged dinuclear aluminium species is over 10 kcal mol-1 higher, suggesting that the monomeric species is the active catalyst. |
| first_indexed | 2024-03-07T04:49:30Z |
| format | Journal article |
| id | oxford-uuid:d47bb035-ad60-4de2-afaf-b4d75835ea40 |
| institution | University of Oxford |
| last_indexed | 2024-03-07T04:49:30Z |
| publishDate | 1999 |
| record_format | dspace |
| spelling | oxford-uuid:d47bb035-ad60-4de2-afaf-b4d75835ea402022-03-27T08:18:44ZSimulation of ethylene insertion in an aluminium catalystJournal articlehttp://purl.org/coar/resource_type/c_dcae04bcuuid:d47bb035-ad60-4de2-afaf-b4d75835ea40Symplectic Elements at Oxford1999Reinhold, MMcGrady, JMeier, REthylene insertion into [AIMe{MeC(NMe)2}]+ has been studied using quantum mechanical simulations. Both planewave Car-Parrinello and localised basis set DFT calculations predict an insertion barrier of approximately 25 kcal mol-1, in close agreement with estimates derived from experimental data. The calculated barrier for insertion into a methyl bridged dinuclear aluminium species is over 10 kcal mol-1 higher, suggesting that the monomeric species is the active catalyst. |
| spellingShingle | Reinhold, M McGrady, J Meier, R Simulation of ethylene insertion in an aluminium catalyst |
| title | Simulation of ethylene insertion in an aluminium catalyst |
| title_full | Simulation of ethylene insertion in an aluminium catalyst |
| title_fullStr | Simulation of ethylene insertion in an aluminium catalyst |
| title_full_unstemmed | Simulation of ethylene insertion in an aluminium catalyst |
| title_short | Simulation of ethylene insertion in an aluminium catalyst |
| title_sort | simulation of ethylene insertion in an aluminium catalyst |
| work_keys_str_mv | AT reinholdm simulationofethyleneinsertioninanaluminiumcatalyst AT mcgradyj simulationofethyleneinsertioninanaluminiumcatalyst AT meierr simulationofethyleneinsertioninanaluminiumcatalyst |