Table 7. Energy Values^a of HOMO, LUMO, and Energy Gap Between Them, E_g (HOMO–LUMO), Dipole Moments^b (μ) of the AzoFL, DFDZ; Parent DZ and FL.

	DFTc			semiempiricald			dipole moment
compound	HOMO	LUMO	ΔEg	HOMO	LUMO	ΔEg	μgrounde,f	μexcitede,g
trans-AzoFL	–5.72	–2.51	3.21	–8.49	–1.02	7.46	0.00	0.00
							0.17	0.30
cis-AzoFL	–5.61	–2.33	3.28	–8.70	–0.81	7.89	3.12	3.12
							2.99	3.24
trans-DFDZ	–10.30	–3.15	7.14	–13.67	–2.21	11.42	0.00	0.00
							0.00	0.00
cis-DFDZ	–10.77	–2.93	7.84	–13.85	–2.02	11.83	0.22	0.22
							0.66	0.57
trans-DZ	–6.96	–1.99	4.98	–10.32	0.84	10.97	0.00	0.00
							0.00	0.00
cis-DZ	–7.07	–2.06	5.01	–0.86	–10.56	11.42	3.20	3.20
							2.70	3.99
FL	–6.04	–1.12	4.93	–8.71	–0.22	8.49	0.58	0.58
							0.37	0.70

^aEnergies are in electron volts (eV).

^bDipole moments are in debye.

^cDFT calculation using B3LYP/6-31+G(d,p).

^dSemiempirical ZIndo.

^eUpper value: DFT.

^fDown value: AM1.

^gDown value: ZIndo.