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Monomeric and dimeric chemical parameters of 2BT carboxylic acid.
| Energy (eV) | Monomer | Dimer |
|---|---|---|
| HOMO | −6.54 | −9.30 |
| LUMO | −2.19 | −5.33 |
| HOMO-LUMO | −4.35 | −3.97 |
| Chemical parameters | ||
| Ionization potential (I) | 6.54 | 9.30 |
| Electronic affinity (A) | 2.19 | 5.33 |
| Electronegativity (χ) | −4.36 | −7.31 |
| Chemical hardness(η) | 2.17 | 1.98 |
| Global softness (S) | 0.23 | 0.25 |
| Chemical potentiel (μ) | 4.36 | 7.31 |
| Electrophilicity (ѱ) | 4.37 | 13.35 |
