Table 6 Schiff base and its complexes quantum mechanics parameters.
Compound | Schiff base | Iron III complex | Cobalt II complex | Nickel II complex | Copper II complex |
|---|---|---|---|---|---|
Formula | C21H22N5O8S2 | C21H24Cl2FeN5O9S2 | C21H26ClCoN5O10S2 | C21H26ClNiN5O10S2 | C22H28CuN6O13S2 |
Atoms | 58 | 64 | 66 | 66 | 72 |
SCF energy | − 2485.34 au | − 4745.20 au | − 4480.63 au | − 4605.98 au | − 4597.41 au |
Dipole | 8.22 Debye | 15.62 Debye | 14.20 Debye | 15.50 Debye | 15.88 Debye |
EHOMO | − 2.81 eV | − 0.19 | − 0.19 | − 0.17 | − 0.19 |
ELUMO | 0.48 eV | − 0.13 | − 0.12 | − 0.12 | − 0.14 |
ΔE | 3.28 eV | 0.06 | 0.07 | 0.05 | 0.05 |
I (I.E) | 2.81 eV | 0.19 | 0.19 | 0.17 | 0.19 |
Electron affinity (A) | − 0.48 eV | 0.13 | 0.12 | 0.12 | 0.14 |
Absolute electronegativity (χ) | 0.93 | 0.23 | 0.21 | 0.20 | 0.23 |
Absolute hardness (η) | 1.64 | 0.03 | 0.03 | 0.03 | 0.03 |
Absolute softness (σ) | 0.61 | 0.02 | 0.02 | 0.01 | 0.01 |
Global softness (S) | 0.30 | 15.80 | 14.48 | 18.14 | 18.25 |
Global electrophilicity (ω) | 0.26 | 0.83 | 0.65 | 0.70 | 1.01 |
Chemical potential (Pi) | − 0.93 | − 0.23 | − 0.21 | − 0.20 | − 0.23 |
Additional electronegativity (ΔNmax) | 0.57 | 7.23 | 6.13 | 7.14 | 8.61 |
