Table 5.

The absorption properties of studied D-π-A dyes derivatives obtained by DFT/B3LY/6-31G level in the gas phase.

Gas
Dye	SN	λmax (nm)	eV	(f)	MO Contribution
D1-CM-A1	S1	685	1.8092	0.0	H →L (54.07%)
					H →L +1 (40.18%)
					H →L + 2 (5.22%)
	S2	552.19	2.2453	0.0	H →L (45.85%)
					H →L + 1 (49.33%)
					H →L + 2 (4.33%)
	S3	533.17	2.3254	0.5075	H – 1→ L (95.52%)
	S4	430.26	2.8816	0.4739	H -2→ L (71.35%)
					H -1 → L (27.38%)
	S5	420.9	2.9457	0.4991	H -2 → L (22.54%)
					H -2 → L+1 (5.15%)
					H -1 → L (4.01%)
					H -1 → L (64.20%)
					H -1 →L (2.788%)
	S6	393.22	3.153	0.0006	H →L+1 (10.33%)
					H →L +2 (86.62%)
D2-CM-A2	S1	614.86	2.0164	0.521	H→L (98.90%)
	S2	472.03	2.6266	0.0021	H -1 L (98.79%)
	S3	438.89	2.825	1.032	H -2→L (8.44%)
					H→L +1 (90.28%)
	S4	420.2	2.9506	0.0154	H -2 →L (86.82%)
					H→L +1 (7.48%)
	S5	367.31	3.3755	0.0156	H→L (97.98%)
	S6	361.13	3.4332	0.0212	H -1 →L+1 (94.54%)
D3-CM-A3	S1	622.05	1.9932	0.0418	H -1 –L (6.62%)
					HL (92.85%)
	S2	616.57	2.0109	0.2079	H -1→L (91.37%)
					H→L (6.88%)
	S3	476.81	2.6003	0.0572	H -2→L (96.56)
	S4	435.31	2.8482	0.0003	H -7L (7.32%)
					H -5→L (91.58%)
	S5	405.95	3.0541	0.0023	H -3 L (96.40%)
	S6	399	3.1074	0.0125	H -L +1 (97.93%)
D4-CM-A4	S1	633.44	1.9573	0.3501	H -L (98.87%)
	S2	435.62	2.8462	0.185	H -2→L (2.43%)
					H -1→L (89.62%)
					H →L +1 (6.59%)
	S3	415.3	2.9854	0.6973	H -1 →L (5.64%)
					H →L+1 (91.46%)
	S4	409.37	3.0287	0.0004	H -→5→L (10.91%)
					H -4 →L (2.18%)
					H -3→L (85.56%)
	S5	393.78	3.1485	0.0234	H -2 →L (94.67%)
					H -1 →L (2.54%)
	S6	343.76	3.6067	0.0002	H -5 →L (81.26%)
					H -4→L (3.95)
					H -3 →L (12.91%)
D5-CM-A5	S1	643.86	1.9256	0.1515	H -2→L (9.13%)
					H -1→L (18.72%)
					H →L (6.59%)
	S2	589.46	2.1034	0.0663	H -2→L (46.20%)
					H -1→L (25.45%)
					H →L (25.93%)
	S3	492.34	2.5183	0.0186	H -2→L (41.06)
					H -1→L (54.44%)
					H →L (2.04%)
	S4	430.2	2.882	0.01	H -4→L (11.12%)
					H -3→L (83.57%)
					H -3→L (2.29%)
	S5	422.95	2.9314	0.0501	H -4→L (83.37%)
					H -3→L (10.63%)
	S6	420.95	2.9468	0.1183	H -1→L (23.36%)
					H →L +1 (79.02%)
					H →L +2 (12.14%)
D6-CM-A6	S1	695.17	1.7835	0.0841	H →L (98.83%)
	S2	653.87	1.8962	0.2448	H -4→L (3.21%)
					H -1→L (94.49%)
	S3	584.44	2.1214	0.0111	H -3→L (54.88%)
					H -2→L (38.42%)
					H -1→L (4.41%)
	S4	481.28	2.5761	0.0751	H -4→L (3.60)
					H -3→L (39.35%)
					H -2→L (55.14%)
	S5	424.14	2.9232	0.0243	H -4→L (10.36%)
					H -1→L+1 (3.99%)
					H→L +1 (83.58%)
	S6	421.47	2.9417	0.0829	H -4→L (82.19%)
					H →L +1 (9.81%)