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.