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. 2020 Dec 31;6(1):301–316. doi: 10.1021/acsomega.0c04595

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