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. 2021 Sep 12;1248:131481. doi: 10.1016/j.molstruc.2021.131481

Table 4.

Obtained Reactivity descriptors of compound 19 from DFT calculations.

compound 19
Ionization potential (IP) 8.743 eV
Electron affinity (EA) 5.772 eV
Electronegativity (χ) 7.257 eV
Chemical Potential (μ) -7.257 eV
Chemical hardness (η) 1.485 eV
Chemical softness (S) 0.673 eV
Electrophilicity index(ω) 17.728 eV
Energy change (ΔE) -17.728eV
Maximal charge acceptance(ΔNmax) 4.886 eV
ΔE/ΔNmax −3.629 eV