Table 2.
The values of Molecular descriptor calculated at B3LYP/6-31G∗∗ in aqueous phase with the IEexp% for different concentrations.
| Compound | Ci/M |
IEexp % |
EHOMO(eV) | ELUMO(eV) | EL-H(eV) | μ (D) | IP (eV) | EA (eV) | χ (eV) | Ƞ (eV) | σ (eV−1) | ΔN | ω (eV) | Log P | M g.mol−1 | Vmcm3.mol−1 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| P1 | 0.5 10−3 | 17.70 | -6.727 | -0.949 | 5.77 | 4.090 | 6.727 | 0.949 | 3.840 | 2.89 | 0.345 | 0.547 | 2.55 | 0.770 | 110.113 | 89.90 |
| P2 | 0.5 10−3 | 25.60 | -6.511 | -2.274 | 4.24 | 4.130 | 6.511 | 2.274 | 4.390 | 2.19 | 0.456 | 0.615 | 4.400 | 0.980 | 172.183 | 143.10 |
| P3 | 0.5 10−3 | 98.50 | -6.013 | -2.496 | 3.51 | 5.310 | 6.013 | 2.496 | 4.250 | 1.76 | 0.568 | 0.780 | 5.131 | 1.590 | 188.248 | 154.50 |
| P4 | 2.8 10−3 | 69.05 | -7.088 | -2.271 | 4.817 | 6.317 | 7.088 | 2.271 | 4.679 | 2.409 | 0.415 | 0.481 | 4.545 | 0.860 | 180.594 | 122.30 |
| P5 | 2.3 10−3 | 82.42 | -6.253 | -1.808 | 4.445 | 6.203 | 6.253 | 1.808 | 4.031 | 2.222 | 0.450 | 0.668 | 3.656 | 0.420 | 213.664 | 157.00 |
| P6 | 2.2 10−3 | 83.04 | -5.691 | -1.967 | 3.724 | 5.733 | 5.691 | 1.967 | 3.829 | 1.862 | 0.537 | 0.851 | 3.936 | 0.570 | 222.674 | 169.00 |
| P7 | 1.0 10−3 | 81.10 | -6.228 | -1.577 | 4.711 | 2.433 | 6.228 | 1.577 | 3.902 | 2.325 | 0.430 | 0.666 | 3.274 | 0.380 | 196.207 | 163.70 |
| P8 | 1.0 10−3 | 97.00 | -6.068 | -2.095 | 3.973 | 8.399 | 6.068 | 2.095 | 4.081 | 1.986 | 0.503 | 0.736 | 4.192 | 3.140 | 336.836 | 268.70 |
| P9 | 1.0 10−3 | 91.00 | -6.476 | -1.714 | 4.572 | 5.787 | 6.476 | 1.714 | 4.095 | 2.381 | 0.419 | 0.610 | 3.521 | 2.530 | 320.770 | 257.20 |
| P10 | 1.0 10−3 | 87.00 | -6.558 | -1.742 | 4.816 | 6.438 | 6.558 | 1.742 | 4.150 | 2.408 | 0.415 | 0.592 | 3.576 | 1.280 | 278.734 | 219.50 |
| P11 | 1.0 10−3 | 93.00 | -6.068 | -2.095 | 3.973 | 6.550 | 6.558 | 2.095 | 4.326 | 2.231 | 0.448 | 0.599 | 4.194 | 1.880 | 294.799 | 230.90 |
| P12 | 1.0 10−4 | 90.00 | -6.038 | -1.985 | 4.053 | 8.900 | 6.038 | 1.985 | 4.011 | 2.026 | 0.493 | 0.737 | 3.970 | 2.150 | 216.302 | 185.90 |
| P13 | 1.0 10−4 | 65.00 | -6.392 | -1.523 | 4.869 | 5.438 | 6.392 | 1.523 | 3.957 | 2.869 | 0.348 | 0.530 | 2.728 | 1.540 | 200.236 | 174.50 |
| P14 | 1.0 10−4 | 87.00 | -6.392 | -1.360 | 5.032 | 2.976 | 6.392 | 1.360 | 3.876 | 2.516 | 0.397 | 0.620 | 2.985 | 2.280 | 274.338 | 209.30 |
| P15 | 1.0 10−4 | 69.00 | -6.446 | -1.632 | 4.814 | 4.519 | 6.446 | 1.632 | 4.039 | 2.407 | 0.415 | 0.615 | 3.388 | 1.940 | 286.325 | 247.90 |
| P16 | 1.0 10−4 | 83.00 | -6.392 | -1.360 | 5.032 | 2.525 | 6.392 | 1.360 | 3.876 | 2.516 | 0.397 | 0.620 | 2.985 | 2.810 | 302.391 | 250.50 |
| P17 | 2.2 10−3 | 95.84 | -7.380 | -2.460 | 4.920 | 7.050 | 7.380 | 2.460 | 4.920 | 2.46 | 0.390 | 0.422 | 4.920 | 1.180 | 229.665 | 177.80 |
| P18 | 2.2 10−3 | 95.67 | -5.920 | -1.820 | 4.100 | 6.880 | 5.920 | 1.820 | 3.870 | 2.05 | 0.487 | 0.763 | 3.652 | 1.910 | 229.665 | 165.50 |
| P19 | 2.1 10−3 | 72.64 | -7.190 | -2.550 | 5.360 | 2.870 | 7.190 | 2.550 | 4.870 | 2.68 | 0.373 | 0.397 | 4.424 | 1.760 | 234.638 | 165.60 |
| P20 | 2.1 10−3 | 85.20 | -7.090 | -2.220 | 4.870 | 6.230 | 7.090 | 2.220 | 4.660 | 2.44 | 0.409 | 0.479 | 4.449 | 1.840 | 234.638 | 165.60 |
| P21 | 1.0 10−4 | 90.20 | -7.631 | -1.910 | 5.721 | 6.356 | 7.631 | 1.910 | 4.770 | 2.860 | 0.349 | 0.389 | 3.977 | 3.267 | 323.350 | 239.40 |