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: | , , |
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| Format: | Journal article |
| Published: |
1999
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