Spectral, Molecular Modeling, and Biological Activity Studies on New Schiff’s Base of Acenaphthaquinone Transition Metal Complexes

Table 6

The HOMO energy (E_H), LUMO energy (E_L), energy gap (ΔE_H-L), electronegativity (χ), global hardness (η), softness (δ), electrophilicity (ω), and optical band gap () of the ligand and metal complexes in eV.

Compound	EH	EL	ΔEH-L	χ	Η	δ	ω
HAAT	−6.07	−4.11	1.96	5.09	0.98	1.02	13.25	2.56
Co(II)	−6.53	−4.04	2.49	5.29	1.25	0.80	11.21	2.74
Ni(II)	−6.15	−4.02	2.13	5.08	1.06	0.94	12.15	2.18
Zn(II)	−6.01	−3.98	2.03	5.00	1.02	0.98	12.30	2.39