Table 6 The FMO’s energies and chemical reactivity descriptors of the ligand and its complexes (eV)
Compound | EH | EL | ΔEH−L | χ | η | S | ω | ω+ | ω− |
|---|---|---|---|---|---|---|---|---|---|
H2L | − 6.32 | − 2.27 | 4.05 | 4.29 | 2.02 | 0.49 | 4.56 | 2.66 | 6.96 |
Cu(II) | − 6.06 | − 2.83 | 3.23 | 4.45 | 1.61 | 0.62 | 6.13 | 4.11 | 8.55 |
Co(II) | − 5.83 | − 2.58 | 3.25 | 4.21 | 1.62 | 0.62 | 5.45 | 3.55 | 7.76 |
Ni(II) | − 5.91 | − 2.84 | 3.07 | 4.37 | 1.54 | 0.65 | 6.23 | 4.23 | 8.61 |
Zn(II) | − 5.71 | − 2.41 | 3.29 | 4.06 | 1.65 | 0.61 | 5.01 | 3.18 | 7.25 |