A Computational Study of Lithium Cuprate Mixed Aggregates

Lithium dialkylcuprates may potentially form mixed aggregates with many species in solution. Those include excess alkyllithium used to prepare the cuprate, lithium halide, and lithium cyanide from cuprate preparation and from coupling reactions with alkyl halides, higher order cuprates, and species resulting from incomplete cuprate reactions. The M06 DFT method was used to elucidate the structures and energies of formation of potential mixed aggregates. A comparison was made to available experimental data.