Table 5 Calculated energies and properties of H2L(Keto-Enol), H2L(Enol-Enol), and complexes [Pt(H2L)Cl2], [Fe(HL)2], [Zn2(HL)2]2+ and [Cd2(HL)2]2+
Property | H2L(Keto-Enol) | H2L(Enol-Enol) | [Pt(H2L)Cl2] | [Fe(HL)2] | [Zn2(HL)2]2+ | [Cd2(HL)2]2+ |
|---|---|---|---|---|---|---|
E (a.u.) | − 993.875 | − 993.864 | − 2033.325 | − 2109.415 | − 2116.791 | − 2081.677 |
HOMO (eV) | − 6.0045 | − 5.8649 | − 6.4564 | − 5.1152 | − 10.9926 | − 10.8199 |
LUMO (eV) | − 2.1832 | − 2.0741 | − 3.2112 | − 2.1911 | − 7.7158 | − 7.4974 |
Eg (eV) | 3.8213 | 3.7908 | 3.2452 | 2.9241 | 3.2768 | 3.3225 |
Dipole moment (Debye) | 3.5389 | 1.0872 | 12.7423 | 2.0595 | 0.3000 | 0.4378 |
I = − EHOMO | 6.0045 | 5.8649 | 6.4564 | 5.1152 | 10.9926 | 10.8199 |
A = − ELUMO | 2.1832 | 2.0741 | 3.2112 | 2.1911 | 7.7158 | 7.4974 |
χ = (I + A)/2 | 4.0938 | 3.9695 | 4.8338 | 3.6531 | 9.3542 | 9.1586 |
η = (I − A)/2 | 1.9106 | 1.8954 | 1.6226 | 1.4620 | 1.6384 | 1.66125 |
S = 1/2η | 0.2617 | 0.2638 | 0.3081 | 0.3420 | 0.3052 | 0.3010 |
μ = − χ | − 4.09385 | − 3.9695 | − 4.8338 | − 3.6531 | − 9.3542 | − 9.1586 |
ω = μ2/2η | 4.3858 | 4.1566 | 7.2001 | 4.5640 | 26.7032 | 25.2463 |