DFT Study for the Spectroscopic and Structural Analysis of p-Dimethylaminoazobenzene

Table 5

Calculated and experimental electronic transition parameters of the DMAB by a B3LYP/6-311G++ method in gas and other solvents.

Media	Transitions with % contributions	Wavelength (nm)		Oscillator strength (f)	Energy (eV)
		Computed	Experimental
Gas	Excited state 1; H-1 → L (65.9)	499.8		0	2.4808
	Excited state 2; H → L (62.6)	399.5		0.9213	3.1037
	Excited state 3; H-3 → L (61.2); H-2 → L (21.7); H-2 → L + 3 (12.5); H → L + 1 (10.5); H → L + 3 (19.7)	299.5		0.0063	4.1401
Water	Excited state 1; H-1 → L (66.3)	481.7	538	0.0003	2.5741
	Excited state 2; H → L (62.5)	440.2	437	1.0712	2.8167
	Excited state 3; H-3 → L (61.0); H-2 → L (24.1); H → L + 1 (16.2); H → L + 2 (13.4)	307.4	301	0.0081	4.0329
DMSO	Excited state 1; H-1 → L (66.0)	485.3	540	0.0049	2.5548
	Excited state 2; H → L (62.8)	444.2	441	1.093	2.7911
	Excited state 3; H-3 → L (61.0); H-2 → L (24.3); H → L + 1 (15.9); H → L + 2 (13.6)	307.0	303	0.0089	4.0388
Acetonitrile	Excited state 1; H-1 → L (66.28)	485.4	539	0	2.5544
	Excited state 2; H → L (62.79)	438.9	440	1.0697	2.8249
	Excited state 3; H-3 → L (61.2); H-2 → L (23.4); H → L + 1 (16.2); H → L + 2 (14.0)	305.6	301	0.0087	4.0565
Ethanol	Excited state 1; H-1 → L (70.5)	480.9	536	0	2.5779
	Excited state 2; H → L (70.62)	440.4	438	1.0304	2.8153
	Excited state 3; H-4 → L (15.0); H-3 → L (58.85); H-2 → L (21.8); H → L + 1 (26.2)	302.8	298	0.0071	4.0940

H: HOMO; L: LUMO.