Table 6.
Calculated (in B3LYP/6-311++G** level) electronic parameters for 5-CQA and Li, Na and K 5-CQA.
| Parameters | 5-CQA | Li 5-CQA | Na 5-CQA | K 5-CQA | ||||
|---|---|---|---|---|---|---|---|---|
| Gas | MeOH | Gas | MeOH | Gas | MeOH | Gas | MeOH | |
| LUMO (hartree) | −0.2036 | −0.0812 | −0.0743 | −0.0799 | −0.0719 | −0.0797 | −0.0687 | −0.0796 |
| HOMO (hartree) | −0.3021 | −0.2269 | −0.2248 | −0.2264 | −0.2222 | −0.2263 | −0.2206 | −0.2262 |
| LUMO (eV) | −5.5389 | −2.2093 | −2.0226 | −2.1747 | −1.9554 | −2.1685 | −1.8697 | −2.1647 |
| HOMO (eV) | −8.2208 | −6.1743 | −6.1158 | −6.1607 | −6.0450 | −6.1579 | −6.0037 | −6.1555 |
| Energy gap (eV) | 2.6820 | 3.9650 | 4.0931 | 3.9859 | 4.0896 | 3.9895 | 4.1340 | 3.9908 |
| Ionisation potential (eV) | 8.2208 | 6.1743 | 6.1158 | 6.1607 | 6.0450 | 6.1579 | 6.0037 | 6.1555 |
| Electron affinity (eV) | 5.5389 | 2.2093 | 2.0226 | 2.1747 | 1.9554 | 2.1685 | 1.8697 | 2.1647 |
| Electronegativity (eV) | 6.8799 | 4.1918 | 4.0692 | 4.1677 | 4.0002 | 4.1632 | 3.9367 | 4.1601 |
| Electronic chemical potential (eV) | −6.8799 | −4.1918 | −4.0692 | −4.1677 | −4.0002 | −4.1632 | −3.9367 | −4.1601 |
| Chemical hardness (eV) | 1.3410 | 1.9825 | 2.0466 | 1.9930 | 2.0448 | 1.9947 | 2.0670 | 1.9954 |
| Chemical softness (eV) | 0.3729 | 0.2522 | 0.2443 | 0.2509 | 0.2445 | 0.2507 | 0.2419 | 0.2506 |
| Electrophilicity index (eV) | 17.6485 | 4.4316 | 4.0454 | 4.3578 | 3.9128 | 4.3445 | 3.7488 | 4.3365 |
| Total energy (a.u.) | −1297.950 | −1297.985 | −1304.95 | −1305.029 | −1459.7200 | −1459.795 | −1897.370 | −1897.433 |
| Dipole moment (Debay) | 6.1992 | 8.6622 | 9.0114 | 13.4233 | 11.7279 | 15.4030 | 14.0710 | 17.1000 |