Table 8.

Quantum chemical parameters (eV) as well as FMO energy gap and dipole moment values of free ligand (HL) and metal complexes (1a-2a).

Compounds	HOMO (eV)	LUMO (eV)	H-L gap (eV)	χ	η	σ	μ i	ω	ΔNmax	μ (debye)
(HL)	−5.177	−1.192	3.985	3.155	1.963	0.510	−3.155	2.535	1.607	0.86
(1a)	−4.178	−2.308	1.871	3.243	0.935	1.070	−3.243	5.624	3.468	12.27
(2a)	−4.163	−2.240	1.923	3.202	0.962	1.040	−3.202	5.329	3.328	10.06