Table 3.

Computed absorption wavelength ${\lambda }_{TD-DFT}$ in (nm), vertical transition energy ${\Delta E}_{0-0}$ in (eV), molecular orbitals involved in the transitions (major contributions) and oscillator strength $f_{0n}$ values of dimine compound 4 at TD-DFT/B3LYP/6-31+G(d).

Solvant	${\mathit{\lambda }}_{\mathit{T}\mathit{D}-\mathit{D}\mathit{F}\mathit{T}}$	${\Delta \mathit{E}}_{\mathbf{0}-\mathbf{0}}$	MOs	${\mathit{f}}_{\mathbf{0}\mathit{n}}$
Gas phase	413	2.36	H→L(+1) (94%)	0.81
		2.90	H(-1)→L (95%)
	519	3.17	H→L (99%)	0.35
Tetrachloromethane	356	3.83	H(-5)→L (58%)	0.55
		3.58	H(-1)→L(+1) (80%)
	412	3.11	H→L(+1) (95%)	0.88
		3.79	H(-1)→L (94%)
	548	2.26	H→L (97%)	0.48
Chloroform	352	3.79	H(-5)→L (54%)	0.56
		3.57	H(-1)→L(+1) (83%)
	401	3.10	H→L(+1) (95%)	0.89
		2.75	H(-1)→L (95%)
	556	2.23	H→L (98%)	0.47
Acetonitrile	352	3.77	H→L(+2) (55%)	0.46
		3.56	H(-1)→L(+1) (68%)
	390	3.11	H→L(+1) (95%)	0.90
		3.72	H(-1)→L (96%)
	562	2.20	H→L (98%)	0.45
Dimethylformamide	351	3.77	H→L(+2) (57%)	0.47
		3.56	H(-1)→L(+1) (70%)
	392	3.10	H→L(+1) (95%)	0.92
		2.72	H(-1)→L (95%)
	563	2.20	H→L (98%)	0.47
Dimethylsulfoxide	352	3.77	H→L(+2) (58%)	0.47
		3.56	H(-1)→L(+1) (69%)
	392	3.10	H→L(+1) (95%)	0.93
		2.72	H(-1)→L (96%)
	563	2.20	H→L (98%)	0.47
Ethanol	351	3.71	H→L(+2) (53%)	0.48
		3.53	H(-1)→L(+1) (70%)
	391	3.11	H→L(+1) (95%)	0.89
		2.73	H(-1)→L (96%)
	562	2.20	H→L (98%)	0.46
Heptane	339	3.84	H(-5)→L(+2) (57%)	0.54
		3.59	H(-1)→L(+1) (70%); H(-2)→L (45%)
	417	3.11	H→L(+1) (95%)	0.87
		2.80	H(-1)→L (94%)
	545	2.27	H→L (98%)	0.47