Energies of HOMO and LUMO, HOMO–LUMO energy gap (Egap), chemical hardness (η) and chemical potential (μ) of isolated ions and DILs calculated at M06-2X/ccpVDZ level.
| System | E HOMO/eV | E LUMO/eV | E gap/eV | η/eV | μ/eV |
|---|---|---|---|---|---|
| [Bis(mim)C5]2+ | −13.24 | −6.92 | −6.31 | 3.16 | −10.08 |
| [N111-C5-mim]2+ | −13.54 | −6.92 | −6.62 | 3.31 | −10.23 |
| [Bis(mim)C5-(C4)2]2+ | −12.93 | −6.67 | −6.25 | 3.13 | −9.80 |
| [NTf2]− | −3.90 | 3.54 | −7.44 | 3.72 | −0.18 |
| [Bis(mim)C5][NTf2]2 | −7.16 | −1.17 | −5.99 | 2.99 | −4.16 |
| [N111-C5-mim][NTf2]2 | −7.21 | −1.29 | −5.91 | 2.96 | −4.25 |
| [Bis(mim)C5-(C4)2][NTf2]2 | −7.28 | −0.94 | −6.33 | 3.17 | −4.11 |