Table 2. Parameters Including the HOMO–LUMO Energies, Energy Gap, NBO Charge Transfer, Wavelength (λmax) in eV and nm along with the Oscillating Frequency (f), and Variable Excitation Energies (ΔE in eV) of Analytes@g-C3N4 and Li/g-C3N4 Complexesa.
| complex | HOMO (eV) | LUMO (eV) | Eg(eV) | NBO (e–) | λmax(eV) | λmax(nm) | f | ΔE(eV) |
|---|---|---|---|---|---|---|---|---|
| A | –8.08 | –0.51 | 7.58 | 4.96 | 250 | 0.290 | 4.96 | |
| A1 | –8.07 | –0.58 | 7.49 | –0.023 | 4.35 | 285 | 0.024 | 4.35 |
| A2 | –6.91 | –0.70 | 6.22 | –0.035 | 4.37 | 284 | 0.021 | 4.90 |
| A3 | –8.07 | –0.56 | 7.50 | –0.029 | 4.90 | 253 | 0.089 | 4.38 |
| A4 | –7.88 | –0.61 | 7.27 | –0.008 | 4.81 | 258 | 0.120 | 4.80 |
| B | –8.18 | –4.62 | 3.56 | 1.78 | 695 | 0.221 | 1.78 | |
| B1 | –7.97 | –4.50 | 3.47 | –0.002 | 1.65 | 749 | 0.106 | 1.29 |
| B2 | –8.08 | –4.61 | 3.46 | 0.008 | 1.99 | 623 | 0.171 | 1.92 |
| B3 | –8.02 | –4.53 | 3.49 | –0.017 | 1.92 | 645 | 0.187 | 1.99 |
| B4 | –8.00 | –4.72 | 3.27 | –0.014 | 1.18 | 1049 | 0.165 | 1.18 |
a
(A) g-C3N4, (A1) AA@g-C3N4, (A2) TAA@g-C3N4, (A3) BA@g-C3N4, (A4) TBA@g-C3N4, (B) Li/g-C3N4, (B1) AA@Li/g-C3N4, (B2) TAA@Li/g-C3N4, (B3) BA@Li/g-C3N4, and (B4) TBA@Li/g-C3N4.