Abstract
Ab initio molecular orbital theory was used to characterize stationary points on the potential energy surface for the carboalumination of alkenes and alkynes. Activation energies and entropies of activation were calculated and found to be in good agreement with experimental values. A π-complex between the alkyl aluminum and the substrate is a stable precursor to the transition structure. The transition structures are four-centered. Substituent effects on the transition structure geometries are small and predictable, suggesting that standard values for geometrical parameters for this and related reactions are reasonable. The anomalous relative reactivities of substrates can be explained by considering the reaction to essentially be a nucleophilic attack, rather than an electrophilic one.
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