Table 6 Quantum chemical properties of the synthesized ligands and their copper complexes

E (a.u)

−565.62

−1326.69

−581.69

−1358.73

Dipole moment (Debye)

6.44

4.92

3.46

0.06

E_HOMO (eV)

−7.51

−10.11

−7.89

−10.35

E_LUMO (eV)

−1.78

−5.54

−2.02

−7.53

ΔE (eV)

5.73

4.57

5.87

2.81

Electronegativity χ (eV)

8.94

4.96

7.82

4.65

ɳ (eV)

1.41

2.93

2.28

2.86

Chemical potentials σ (eV)⁻¹

0.71

0.34

0.44

0.35

Pi (eV)

−8.94

−4.96

−7.82

−4.65

Absolute softness S (eV)⁻¹

0.36

0.17

0.22

0.17

ω (eV)

28.42

4.19

13.41

3.77

ΔN_Max (eV)

6.36

1.69

3.43

1.62

I (eV)

10.34

7.89

10.11

7.51

A (eV)

7.53

2.02

5.54

1.78

Enthalpy (ΔH)

−565.50

−1326.39

−581.55

−1358.45

Free energy (ΔG)

−565.55

−1326.49

−581.60

−1358.54

Entropy (ΔS)

105.67

193.775

105.224

190.26