Simulation of ethylene insertion in an aluminium catalyst

Ethylene insertion into [AlMe{MeC(NMe)(2)}](+) has been studied using quant um mechanical simulations. Both planewave Car-Parrinello and localised basi s set DFT calculations predict an insertion barrier of approximately 25 kca l mol(-1), in close agreement with estimates derived from experimental data . The calculated barrier for insertion into a methyl bridged dinuclear alum inium species is over 10 kcal mol(-1) higher, suggesting that the monomeric species is the active catalyst.