Study of Synthesis, Characterization, DFT, and In Vitro Biological Activity of Cu(II), Co(II), and Fe(II) Metal Complexes Based on Heterocyclic Azo Pyrazole Dye Ligand

Table 5

E_HOMO, E_LUMO, E_gap, and quantum parameters for the HL ligand and its complexes.

Compound	EHOMO (eV)	ELUMO (eV)	Egap (eV)	ƞ (eV)	χ (eV)	S (eV)^−1	μ (eV)	ω (eV)
HL ligand	−11.85	−5.17	6.68	3.34	8.51	0.14	−8.51	10.84
[Cu(II)L]	−8.64	−5.29	2.35	1.17	11.28	0.42	−6.96	20.61
[Co(II)L]	−12.51	−9.36	3.15	2.57	10.93	0.31	−10.93	37.92
[Fe(II)L]	−7.89	−4.95	2.94	1.47	6.42	0.34	−6.42	14.01