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. 2019 Apr 17;10(19):5044–5055. doi: 10.1039/c8sc03350a

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.