Table 6. Some Electronic Properties of DEAE-Cellulose and Its Sulfates (1–4).
| parameters (eV) | DEAE-cellulose | DEAE-cellulose-Sul1 | DEAE-cellulose-Sul2 | DEAE-cellulose-Sul3 | DEAE-cellulose-Sul4 |
|---|---|---|---|---|---|
| EHOMO | –5.2640 | –5.4709 | –5.5647 | –5.5707 | –4.9821 |
| ELUMO | 1.2656 | –0.6982 | –1.6346 | –1.8199 | –2.6313 |
| energy band gap (ΔE) | 6.5296 | 4.7726 | 3.9301 | 3.7508 | 2.3508 |
| chemical potential (μ) | –1.9992 | –3.0845 | –3.5997 | –3.6953 | –3.8067 |
| softness (ς) | 0.3063 | 0.4191 | 0.5089 | 0.5332 | 0.8508 |
| ionization energy (I) | 5.2640 | 5.4709 | 5.5647 | 5.5707 | 4.9821 |
| electron affinity (A) | –1.2656 | 0.6982 | 1.6346 | 1.8199 | 2.6313 |
| electronegativity (χ) | 1.9992 | 3.0845 | 3.5997 | 3.6953 | 3.8067 |
| chemical hardness (η) | 3.2648 | 2.3863 | 1.9651 | 1.8754 | 1.1754 |
| electrophilicity index (ω) | 0.6121 | 1.9936 | 3.2970 | 3.6406 | 6.1644 |
| maximum charge-transfer index (ΔNmax) | 0.6124 | 1.2926 | 1.8318 | 1.9704 | 3.2387 |