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 = χ^2/2η	50.233