Table 1.
The HOMO-LUMO energies (in eV) for 1, ligand and aromatic analytes, ligand.
| Ligand/1/Analyte | HOMO | LUMO |
|---|---|---|
| H3btc | −7.73 | −1.97 |
| 1 | −2.21 | −1.13 |
| 2-nitrotoluene (2-NT) | −7.28 | −2.32 |
| 4-nitrotoluene (4-NT) | −7.36 | −2.32 |
| Nitrobenzene (NB) | −7.60 | −2.43 |
| 2, 6-dinitrotoluene (2,6-DNT) | −7.91 | −2.87 |
| 2, 4-dinitrotoluene (2,4-DNT) | −8.11 | −2.98 |
| 1, 3-dinitrobenzene (1,3-DNB) | −8.42 | −3.14 |
| 2,4,6-trinitrophenol (TNP) | −8.54 | −3.55 |
| 1,2,4-trimethylbenzene1,2,4-TMB | −6.03 | 0.28 |
| 1,3,5-trimethylbenzene1,3,5-TMB | −6.18 | 0.26 |
| 2,4-DNP | −7.62 | −3.33 |
| o-nitrophenol (ONP) | −6.80 | −2.72 |
| p-nitrophenol (PNP) | −7.43 | −2.39 |