Table 5 Electronic and global descriptors of the of the 2-(aryl)benzo[d]imidazo[2,1-b]thiazole-7-sulfonamide derivatives (5a-5h)
Compound | EHOMO (eV) | ELUMO (eV) | ΔE (eV) | η (eV) | μ (eV) | IP | ω (eV) | χ (eV) | A (eV) | ΔNmax (eV) | S (eV⁻1) |
|---|---|---|---|---|---|---|---|---|---|---|---|
5a | −5.75 | −1.89 | 3.86 | 1.93 | −3.82 | 5.75 | 3.78 | 3.82 | 1.89 | 1.98 | 0.52 |
5b | −6.20 | −2.10 | 4.10 | 2.05 | −4.15 | 6.20 | 4.21 | 4.15 | 2.10 | 2.03 | 0.49 |
5c | −6.21 | −2.09 | 4.12 | 2.06 | −4.15 | 6.21 | 4.19 | 4.15 | 2.09 | 2.02 | 0.49 |
5d | −6.18 | −2.05 | 4.13 | 2.07 | −4.12 | 6.18 | 4.10 | 4.12 | 2.05 | 1.99 | 0.48 |
5e | −6.12 | −1.99 | 4.13 | 2.07 | −4.05 | 6.12 | 3.97 | 4.05 | 1.99 | 1.96 | 0.48 |
5f | −6.36 | −2.13 | 4.24 | 2.12 | −4.25 | 6.36 | 4.25 | 4.25 | 2.13 | 2.00 | 0.47 |
5g | −6.29 | −2.02 | 4.27 | 2.13 | −4.16 | 6.29 | 4.05 | 4.16 | 2.02 | 1.95 | 0.47 |
5h | −5.98 | −1.94 | 4.04 | 2.02 | −3.96 | 5.98 | 3.87 | 3.96 | 1.94 | 1.96 | 0.49 |