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.

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