Table 6. Electronic Transition, Absorption Wavelengths λ_Max (nm), Excitation Energies, E_ex (eV), and Oscillator Strengths (f) Obtained by TD-DFT/B3LYP/6-31+G(d,p) Calculation for all of the cis-Azo Compounds from the Optimized Initial Geometry at B3LYP/6-31+G(d,p)^e.

compound	electronic transition	λmax	f	Ex	MOa	MOb	symc	wave functionsd
cis-DZ	S0 → S1	371.78	0.0056	3.3348	8 → 9	0.70904	B1	H → L (100%)
	S0 → S2	205.43	0.0277	6.0355	8 → 10	0.70584	B2	H → L + 1 (99%)
	S0 → S3	183.64	0.0000	6.7516	7 → 9	0.70622	A2	H – 1 → L (99%)
cis-DFDZ	S0 → S1	194.49	0.0000	6.3748	14 → 17	0.70624	A2	H – 2 → L (99%)
	S0 → S2	192.79	0.0104	6.4312	15 → 18	0.34743	B1	H – 1 → L + 1 (24%)
					16 → 17	0.61543		H → L (75%)
	S0 → S3	180.82	0.0058	6.8569	15 → 18	0.61259	B1	H – 1 → L + 1 (75%)
					16 → 17	–0.34590		H → L (23%)
cis-AzoFL	S0 → S1	517.82	0.1774	2.3944	92 → 95	–0.24158	B	H – 2 → L (11%)
					94 → 95	0.65138		H → L (84%)
	S0 → S2	359.45	0.3765	3.4492	92 → 95	0.63933	B	H – 2 → L (81%)
					94 → 95	0.25998		H → L (13%)
	S0 → S3	352.82	0.0486	3.5141	93 → 95	0.65249	A	H – 1 → L (85%)
					94 → 96	–0.23956		H → L + 1 (11%)

^aMolecular orbitals involved in the transition.

^bMolecular orbital coefficients.

^csym, orbital symmetry-singlet.

^dThe wave functions based on the eigenvectors predicted by TD-DFT. H and L are used to denote the HOMO and LUMO.

^ePercentage of contribution obtained by (100 × c × c × 2), where c is the coefficient.