. 2022 Jul 19;7(30):26336–26352. doi: 10.1021/acsomega.2c02205

Table 5. HOMO Energy, LUMO Energy, Energy Gap (E_g), Electronegativity (χ), Electronic Chemical Potential (μ), Global Hardness (η), Softness (σ), Electrophilicity (ω), Nucleophilicity Index (Nu), Dipole Moment of the Ligand, and Metal Complexes in eV (Cpds = Compounds).

Cpds.	E_HOMO	E_LUMO	E_g	χ	M	η	σ	Ω	Nu	dipole
H₂L	–6.117	–2.584	3.533	4.350	–4.350	1.766	0.283	5.357	0.187	4.737
1	–6.352	–2.772	3.580	4.562	–4.562	1.790	0.279	5.814	0.172	14.794
2	–6.120	–3.147	2.973	4.633	–4.633	1.487	0.336	7.220	0.138	1.863

Table 5. HOMO Energy, LUMO Energy, Energy Gap (Eg), Electronegativity (χ), Electronic Chemical Potential (μ), Global Hardness (η), Softness (σ), Electrophilicity (ω), Nucleophilicity Index (Nu), Dipole Moment of the Ligand, and Metal Complexes in eV (Cpds = Compounds).