Table 6.
Ground-state properties of the ligand and its metal complexes by using B3LYP/6-311G and B3LYP/LANL2DZ, respectively.
| Parameter | Ligand | Zr complex | V complex | Ru complex | Cd complex |
|---|---|---|---|---|---|
| ET, Hartree | −1045.39976321 | −1471.25957091 | −2460.74826616 | −2215.06501660 | −1373.95124556 |
| EHOMO, eV | −4.64634638 | −5.43139524 | −2.28167581 | −5.84500851 | −6.04474017 |
| ELUMO, eV | −2.41038572 | −3.87490322 | −1.91459403 | −1.69363747 | −2.21391942 |
| ΔE, eV | 2.23596066 | 1.556492 | 0.367082 | 4.151371 | 3.830821 |
| I = -EHOMO, eV | 4.64634638 | 5.43139524 | 2.28167581 | 5.84500851 | 6.04474017 |
| A = -ELUMO, eV | 2.41038572 | 3.87490322 | 1.91459403 | 1.69363747 | 2.21391942 |
| χ, eV | 3.156018004 | 5.979020991 | 11.43143046 | 1.815941266 | 2.155846 |
| η, eV | 1.11798033 | 0.77824601 | 0.18354089 | 2.07568552 | 1.915410375 |
| S, eV−1 | 0.44723506 | 0.642470367 | 2.724188599 | 0.240884274 | 0.261040666 |
| μ, eV | −3.52836605 | −4.65314923 | −2.09813492 | −3.76932299 | −4.129329795 |
| Dipole moment (Debye) | 10.5480 | 24.5000 | 6.6523 | 7.1655 | 12.4971 |