Basicity of Some Organic Superbases in Acetonitrile

Abstract

It is shown that the pKa values of strong neutral organic (super)bases in acetonitrile are well described by the density functional theory (DFT) employing the isodensity polarization continuum model (IPCM) for treating solvent−solute interactions. High pKa values are predicted for two model compounds, and their synthesis is strongly recommended.