Table 6.
Chemical descriptor parameters of dyes 2a-f
| Parameter | 2a | 2b | 2c | 2d | 2e | 2f |
|---|---|---|---|---|---|---|
| EHOMO (eV) | −5.6487 | −5.7317 | −5.7815 | −5.7809 | −5.8084 | −5.6027 |
| ELUMO (eV) | −2.1135 | −2.2223 | −2.2574 | −2.2122 | −2.2835 | −2.0879 |
| ∆E (kcal/mol) | 3.5352 | 3.5094 | 3.5241 | 3.5687 | 3.5249 | 3.5148 |
| IP (eV) | 5.6487 | 5.7317 | 5.7815 | 5.7809 | 5.8084 | 5.6027 |
| EA (eV) | 2.1135 | 2.2223 | 2.2574 | 2.2122 | 2.2835 | 2.0879 |
| χ(eV) | 3.8811 | 3.9770 | 4.0194 | 3.9966 | 4.0460 | 3.8453 |
| µ (eV) | −3.8811 | −3.9770 | −4.0194 | −3.9966 | −4.0460 | −3.8453 |
| η(eV) | 1.7676 | 1.7547 | 1.7620 | 1.7843 | 1.7624 | 1.7574 |
| S(eV− 1) | 0.5657 | 0.5699 | 0.5675 | 0.5604 | 0.5674 | 0.5690 |
| ω(eV) | 4.2607 | 4.5069 | 4.5844 | 4.4758 | 4.6441 | 4.2068 |
| µ (D) | 0.0099 | 2.0583 | 2.6626 | 3.1672 | 4.9366 | 0.5978 |