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DFT results for LEV:[N4444]Cl(2:1) DES cluster at BP86-d3/def-TZVP theoretical level. (a) Optimized structure of the cluster, reporting interaction energy, ΔE, OH(LEV)–Cl hydrogen bonds (red dashed lines), and Cl–N([N4444]) (green dashed line). (b) Electron localization function in the plane containing OH(LEV)–Cl hydrogen bonds. (c) σ-profiles calculated from the COSMO-RS method. (d) Density of states (DOS) indicating different contributions. (e) AIM. (f) NCI analysis.
