Table 2. Computed quantum chemical descriptors for synthetic dyes D1–D4.

Molecular descriptor	(D1)	(D2)	(D3)	(D4)
E HOMO (eV)	−5.972	−5.915	−6.168	−6.051
E LUMO (eV)	−2.495	−2.525	−2.900	−2.538
η (eV)	1.738	1.695	1.634	1.756
σ (eV)−1	0.575	0.589	0.611	0.569
χ (eV)	4.233	4.220	4.534	4.294
μ (eV)	−4.233	−4.220	−4.534	−4.294
μ o (D)	3.563	2.804	6.088	4.187
〈α〉 (au)	232.376	240.241	255.520	230.103