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. 2022 Sep 16;7(38):34359–34369. doi: 10.1021/acsomega.2c03923

Table 4. Global Parameters for Complexes I–III (in eV).

properties of complex mathematical formula complex I complex II complex III
EHOMO EHOMO –5.87 –6.209 –5.697
ELUMO ELUMO –2.723 –2.977 –2.669
ΔE ΔE = ELUMO – EHOMO 3.147 3.232 3.028
ionization potential (IP) IP = −EHOMO 5.87 6.209 5.697
chemical potential (μ) Inline graphic –4.2965 –4.593 –4.183
electron affinity (EA) EA = −ELUMO 2.723 2.977 2.669
electronegativity (EN) Inline graphic 4.2965 4.593 4.183
global hardness (η) Inline graphic 1.5735 1.616 1.514
softness (S) Inline graphic 0.3177 0.3094 0.3302
electrophilicity index (ω) Inline graphic 5.8659 6.5271 5.7785