Calculated S0 → S1 absorption wavelength (λabs), Mülliken charges (q) of carbon atom at 4 position of imidazolium ring in fundamental (S0) and first excited (S1) electronic state and octanol–water partition coefficient (KOW).
| Ionic liquid | Independents ions (C + A) | Ion-pair (CA) | log KOW (ref. 4) | ||||
|---|---|---|---|---|---|---|---|
| λ abs (nm) | q Mülliken | λ abs (nm) | q Mülliken | ||||
| C4 (S0) | C4 (S1) | C4 (S0) | C4 (S1) | ||||
| [Emim][Cl] | 199.9 | −0.092 | −0.061 | 372.3 | −0.146 | −0.215 | −5.4 |
| [Bmim][Cl] | 200.8 | −0.094 | −0.069 | 370.3 | −0.187 | −0.260 | −4.4 |
| [Dcmim][Cl] | 195.9a | −0.081 | −0.147 | 370.7 | −0.102 | −0.197 | −1.2 |
| [Bmim][BF4] | 200.8 | −0.094 | −0.069 | 197.4 | 0.002 | −0.017 | −2.0 |
| [Bmim][FAP] | 200.8 | −0.094 | −0.069 | 218.1 | −0.034 | −0.131 | 5.3 |
| [Allylmim][Cl] | 227.4 | −0.150 | −0.179 | 373.7 | 0.032 | −0.032 | −5.0 |
| [EtOHmim][Cl] | 230.3 | −0.027 | −0.021 | 373.8 | −0.106 | −0.183 | 1.4 |
| [Bu4MePy][Cl] | 233.4 | — | — | 756.6 | — | — | −3.8 |