Table 3. Theoretical and Experimental Data Characterizing the Emission of Complexes 1 and 2: Emission Energy (E_em), Phosphorescence Lifetime (τ), Emission Maxima (λ_max-em), and the Emission Quantum Yield (Φ_em).

Complex 1
theoretical dataa			experimental data at RTb
state	Eem	τ	λmax-em	τ	Φem
	(eV/nm)	(μs)	(nm/eV)	(μs)
(3MLCT)min	2.05/605	3.23	595/2.08	0.565	0.196

Complex 2
theoretical dataa			experimental data at RTc
state	Eem	τ	λmax-em	τ	Φem
	(eV/nm)	(μs)	(nm/eV)	(μs)
(3MLCT)min	2.44/508	2.80	524/2.37	1.25	0.71
(3LC-ppy)min	2.47/502	5.84
(3LC-bpy)min-td	2.39/519	1.51

^aDFT B3LYP/(6-31G**+LANL2DZ)-PCM energies (dichloromethane for complex 1 and acetonitrile for complex 2).

^bData measured in dichloromethane after excitation at 407 nm (3.05 eV).⁶

^cData measured in acetonitrile after excitation at 420 nm (2.95 eV).⁹