. 2022 May 4;61(19):7296–7307. doi: 10.1021/acs.inorgchem.1c03901

Table 3. Emission from the Lowest T₁ State (E_em), Distortion Energy E_dist (Defined as the Difference between the Energy of the Ground State at Its Optimum and at the Excited State Geometry), and Stabilization Energy E_stab (E_stab = E_dist + E_em)^a.

	structure
	Cu1_sym1		Cu1_nosym		Cu1_sym2
	C₂	C₁	C₁	C₁^b	C₂	C₁
E_em	1.668	1.507	1.460	1.449	1.544	1.405
λ_em	743	823	849	855	803	882
E_dist	0.281	0.371	0.365	0.387	0.333	0.404
E_stab	1.949	1.878	1.824	1.837	1.877	1.810
ΔE_ST	0.222	0.197	0.211	0.184	0.266	0.232
SOC	0.1	19.0	33.6	15.0	0.0	25.8
	20.2	34.2	37.8	27.0	20.3	37.9
	20.2	34.2	37.8	27.0	20.3	37.9

Energies in eV, emission wavelength in nm (λ_em), S₁-T₁ energy splitting (ΔE_ST) in eV at T₁ geometry and S₁-T₁ spin orbit coupling in cm^–1 of the lowest triplet states T₁ at T₁ geometry for the three rotamers and group symmetry.

The two phen ligands of Cu1 being inequivalent, the emission properties from both have been computed.

Table 3. Emission from the Lowest T1 State (Eem), Distortion Energy Edist (Defined as the Difference between the Energy of the Ground State at Its Optimum and at the Excited State Geometry), and Stabilization Energy Estab (Estab = Edist + Eem)a.

Table 3. Emission from the Lowest T₁ State (E_em), Distortion Energy E_dist (Defined as the Difference between the Energy of the Ground State at Its Optimum and at the Excited State Geometry), and Stabilization Energy E_stab (E_stab = E_dist + E_em)^a.