Research Article
Synthesis, X-Ray Structure, Hirshfeld Surface Analysis, DFT Calculations, and Molecular Docking Studies of Nickel(II) Complex with Thiosemicarbazone Derivative
Table 4
Reactivity descriptors (in eV) of NiL2 complex, computed at B3LYP/LANL2DZ/6-311G (d, p) level of theory.
| Parameter | |
| EHOMO | −5.037 | ELUMO | −4.577 | Energy gap, ΔEGAP = ELUMO − EHOMO | 0.460 | Ionisation potential, I = −EHOMO | 5.037 | Electron affinity, A = −ELUMO | 4.577 | Hardness, η = ELUMO − EHOMO 2 | 0.230 | Softness, S = 1/2η | 2.174 | Chemical potential, μ = − (I + A)/2 | −4.807 | Absolute electronegativity, χ = (I + A)/2 | 4.807 | Electrophilicity, ω = χ2/2η | 50.233 |
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