Issue 3, 1999

Simulation of ethylene insertion in an aluminium catalyst

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.

Article information

Article type
Paper

J. Chem. Soc., Dalton Trans., 1999, 487-488

Simulation of ethylene insertion in an aluminium catalyst

M. Reinhold, J. E. McGrady and R. J. Meier, J. Chem. Soc., Dalton Trans., 1999, 487 DOI: 10.1039/A807809B

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