A simple numerical experiment is presented which allows tuning the lithium electrophilicity, a parameter strongly affected by the solvent and additives coordination. A series of coordination of Li+ to carbanions or polydentate nucleophiles is examined showing the potential and the limits of this approach. The results suggest that such a simple trick can be remarkably helpful to model and decipher the effects of solvation on the structure and properties of lithiated organometallic species.
Keywords: An initio calculations; Carbanions; Lithium; Molecular modeling; Solvent effects.