Table II.
Calculated Molecular Descriptors of Counterions Using DFT
| Counterion (acid) | A (eV) | I (eV) | η (eV) | S (eV−1) | μ (eV) | ω (eV) |
|---|---|---|---|---|---|---|
| Phosphoric | 0.012 | 10.498 | 10.486 | 0.095 | −5.255 | 1.317 |
| Citric | 0.426 | 9.507 | 9.081 | 0.110 | −4.967 | 1.358 |
| Benzenesulfonic | 0.353 | 9.569 | 9.216 | 0.109 | −4.961 | 1.335 |
| Oxalic | 0.714 | 10.407 | 9.692 | 0.103 | −5.561 | 1.595 |
| Sulfuric | 0.771 | 11.359 | 10.587 | 0.094 | −6.065 | 1.737 |
| Ethanesulfonic | 0.103 | 12.134 | 12.032 | 0.083 | −6.119 | 1.556 |
| Naphthalenesulfonic | 0.945 | 8.306 | 7.361 | 0.136 | −4.625 | 1.453 |
| Toluenesulfonic | 0.305 | 9.122 | 8.817 | 0.113 | −4.713 | 1.260 |
| Formic | −0.986 | 11.100 | 12.086 | 0.083 | −5.057 | 1.058 |
| Methanesulfonic | 0.321 | 10.769 | 10.448 | 0.096 | −5.545 | 1.471 |
| HCl | −0.486 | 12.765 | 13.251 | 0.075 | −6.139 | 1.422 |