Simulation of ethylene insertion in an aluminium catalyst
- 1 January 1999
- journal article
- research article
- Published by Royal Society of Chemistry (RSC) in J. Chem. Soc., Dalton Trans.
- No. 3,p. 487-488
- https://doi.org/10.1039/a807809b
Abstract
Ethylene insertion into [AlMe{MeC(NMe)2}]+ has been studied using quantum mechanical simulations. Both plane-wave 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.Keywords
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