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. 2024 May 31;9(23):25014–25026. doi: 10.1021/acsomega.4c02129

Table 6. Quantum Chemical Descriptors (in eV) of the Ligand and Its Cu(II) Complexes.

  HOMO LUMO Eg χ μ η σ ω Nu
IQL –6.02438 –2.61531 3.409 4.320 –4.320 1.705 0.293 5.474 0.183
CuL –5.87308 –3.81126 2.062 4.842 –4.842 1.031 0.485 11.372 0.088
CuL2 –6.42165 –3.16700 3.255 4.794 –4.794 1.627 0.307 7.062 0.142