. 2023 Jun 1;62(23):8812–8822. doi: 10.1021/acs.inorgchem.3c00196

Table 4. Energies of the S₁ and T₁ States (cm^–1) Obtained from TD-DFT Calculations and Estimated Donor–Acceptor Distances, R_L (Å), Corresponding to the Unoccupied Molecular Orbitals Centroid to the Metal Ion.

complex	S₁	T₁	difference	R_L
[Y(bpcd)(Coum)]
trans-O,O	31514	25636	5878	3.37
trans-N,N	31865	25606	6259	3.47
cis-O,O-N,N	31769	25612	6157	3.28
[Y(bpcd)(tta)]
trans-O,O	29008	19640	9368	3.51
trans-N,N	29138	19582	9556	3.54
cis-O,O-N,N	29122	19631	9491	3.50
[La(bpcd)(Coum)(H₂O)_n]
trans-O,O (n = 1)	32614	26033	6581	3.98
trans-N,N (n = 2)	32552	25882	6670	4.08
cis-O,O-N,N (n = 1)	32045	25632	6413	3.83
[La(bpcd)(tta)(H₂O)_n]
trans-O,O (n = 1)	29674	20007	9667	3.89
trans-N,N (n = 2)	29671	20026	9645	3.96
cis-O,O-N,N (n = 1)	29179	19512	9667	3.76

Table 4. Energies of the S1 and T1 States (cm–1) Obtained from TD-DFT Calculations and Estimated Donor–Acceptor Distances, RL (Å), Corresponding to the Unoccupied Molecular Orbitals Centroid to the Metal Ion.