Table 6. Chemical Reactivity Descriptors and Dipole Moment (μ, Debye) of Investigated Compounds 7, 8, and 16–27.
comp. no. | ELUMO | EHOMO | ΔE | χ | Η | δ | ω | I | A | μ |
---|---|---|---|---|---|---|---|---|---|---|
7 | –1.28 | –6.28 | 5.00 | 3.78 | 2.50 | 0.40 | 2.86 | 6.28 | 1.28 | 4.87 |
8 | –1.12 | –6.45 | 5.33 | 3.79 | 2.67 | 0.38 | 2.69 | 6.45 | 1.12 | 4.69 |
16 | –1.31 | –6.26 | 4.95 | 3.79 | 2.48 | 0.40 | 2.89 | 6.26 | 1.31 | 9.95 |
17 | –1.33 | –6.27 | 4.94 | 3.80 | 2.47 | 0.40 | 2.92 | 6.27 | 1.33 | 8.92 |
18 | –1.31 | –6.25 | 4.94 | 3.78 | 2.47 | 0.40 | 2.89 | 6.25 | 1.31 | 8.82 |
19 | –1.12 | –6.41 | 5.29 | 3.77 | 2.65 | 0.38 | 2.68 | 6.41 | 1.12 | 5.43 |
20 | –1.24 | –6.20 | 4.96 | 3.72 | 2.48 | 0.40 | 2.79 | 6.20 | 1.24 | 8.86 |
21 | –1.11 | –6.39 | 5.28 | 3.75 | 2.64 | 0.38 | 2.66 | 6.39 | 1.11 | 8.66 |
22 | –1.63 | –6.40 | 4.77 | 4.02 | 2.39 | 0.42 | 3.38 | 6.40 | 1.63 | 8.60 |
23 | –1.50 | –6.41 | 4.91 | 3.96 | 2.46 | 0.41 | 3.19 | 6.41 | 1.50 | 8.02 |
24 | –1.89 | –6.52 | 4.63 | 4.21 | 2.32 | 0.43 | 3.82 | 6.52 | 1.89 | 9.13 |
25 | –1.58 | –6.56 | 4.98 | 4.07 | 2.49 | 0.40 | 3.33 | 6.56 | 1.58 | 8.57 |
26 | –1.47 | –6.56 | 5.09 | 4.02 | 2.55 | 0.39 | 3.17 | 6.56 | 1.47 | 8.10 |
27 | –1.88 | –6.68 | 4.80 | 4.28 | 2.40 | 0.42 | 3.82 | 6.68 | 1.88 | 9.34 |