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Calculated theoretical parameters of presented POX in aqueous media.
| Parameter | Monomer | Dimer | Trimer |
|---|---|---|---|
| EHOMO (eV) | -5.4260 | -5.2555 | -5.1367 |
| ELUMO (eV) | -0.1204 | -0.0942 | -0.2022 |
| ΔE (eV) | 5.3056 | 5.1613 | 4.9345 |
| I (eV) | 5.4260 | 5.2555 | 5.1367 |
| A (eV) | 0.1204 | 0.0942 | 0.2022 |
| χinhi (eV) | 2.7725 | 2.6748 | 2.6764 |
| ηinhi (eV) | 2.6520 | 2.5806 | 2.4662 |
| χFe (eV) | 7 | 7 | 7 |
| ηFe (eV) | 0 | 0 | 0 |
| ΔEb-d (eV)−1 | -0.6632 | -0.6569 | -0.6168 |
| μ(D) | 1.799 | 0.848 | 4.673 |
| ΔN | 0.7970 | 0.8380 | 0.8765 |
