Table 5.
Selected quantum chemical parameters for the studied dyes considering both the neutral and the protonated species.
| Parameters | AR | AM | SS | TZ | ||||
|---|---|---|---|---|---|---|---|---|
| Neutral | Protonated | Neutral | Protonated | Neutral | Protonated | Neutral | Protonated | |
| EHOMO (eV) | −6.15 | −9.59 | −6.35 | −9.29 | −6.46 | −9.96 | −6.62 | −9.05 |
| ELUMO (eV) | −2.62 | −7.09 | −3.63 | −7.12 | −3.27 | −7.46 | −2.87 | −7.55 |
| ΔE (eV) | 3.53 | 2.5 | 2.72 | 2.17 | 3.19 | 2.5 | 3.75 | 1.5 |
| η (eV) | 1.77 | 1.25 | 1.36 | 1.085 | 1.60 | 1.25 | 1.88 | 0.75 |
| σ (eV) | 0.57 | 0.8 | 0.74 | 0.92 | 0.63 | 0.8 | 0.53 | 1.33 |
| ΔN | −0.74 | −0.54 | −0.74 | −0.56 | −0.67 | −0.68 | −0.60 | −0.87 |
| ω | 5.45 | 27.82 | 9.15 | 31.02 | 7.42 | 30.35 | 6.00 | 45.93 |
| μ (Debye) | 6.14 | 5.65 | 6.73 | 8.53 | 3.74 | 8.11 | 5.28 | 12.40 |
| IE (%) | 87.94 | 87.65 | 86.03 | 85.06 | ||||