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Issue 3, 1999
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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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Article type: Paper
DOI: 10.1039/A807809B
Citation: J. Chem. Soc., Dalton Trans., 1999,0, 487-488
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    Simulation of ethylene insertion in an aluminium catalyst

    M. Reinhold, J. E. McGrady and R. J. Meier, J. Chem. Soc., Dalton Trans., 1999, 0, 487
    DOI: 10.1039/A807809B

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