Correlation between Quantumchemically Calculated LUMO Energies and the Electrochemical Window of Ionic Liquids with Reduction-Resistant Anions

Figure 2

Structures of [bmim⁺][BF₄ ⁻] and [bmim⁺] cation, showing the electrostatic potential projected on the van der Waals surface (surface = electron density of 0.002 e/au³, property = electrostatic potential) and the position of the LUMO on [bmim⁺][BF₄ ⁻] and on the cation [bmim⁺] only. Red and blue in the orbitals refer to the phase only, and not to charge.