Table 2. Fit peak positions and areas from Cu L2,3-edge spectra and resulting experimental and B3LYP TDDFT calculated % Cu character in the CuII SOMO.
Compound | L3 location | L3 area | L2 location | L2 area | L3 + L2 area | Exp. % Cu character | Calc. % Cu character |
[CuCl4]2+ | 930.65 | 4.75(2) | 950.52 | 1.49(8) | 6.24(8) | 61 a | — |
[Cu(en)2]2+ | 931.01 | 5.28(2) | 950.99 | 1.80(6) | 7.08(7) | 70(1) | 68 |
[Cu(NH3)4]2+ | 930.51 | 4.97(1) | 950.51 | 1.94(5) | 6.90(5) | 68(1) | 64 |
aTaken from ref. 59.