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. Author manuscript; available in PMC: 2023 Sep 28.
Published in final edited form as: J Am Chem Soc. 2023 Sep 11;145(37):20610–20623. doi: 10.1021/jacs.3c07399

Table 3.

Summary of Fitting Parameters for X-Band EPR Spectra of HEAz Variantsa

Variant g A (MHz) Aiso(MHz) α 2
WTAz [2.262, 2.056, 2.042] [−177, 33, 33] −37 0.49
M121EAz [2.285, 2.061, 2.059] [−307, 84, 10] −71 0.65
HEAz (M121H/H46E) [2.239, 2.062, 2.034] [−462, 95, 70] −99 0.74
HESAz (M121H/H46E/N47S) [2.250, 2.072, 2.025] [−458, 70, 60] −109 0.75
HENAz (M121H/H46E/F114N) [2.232, 2.058, 2.040] [−414, 83, 31] −101 0.69
HENSAz (M121H/H46E/F114N/N47S) [2.244, 2.057, 2.045] [−420, 70, 28] −107 0.71
HEPAz (M121H/H46E/F114P) [2.252, 2.056, 2.030] [−482, 70, 51] −120 0.78
a

α2 corresponds to the fractional metal character calculated by using κ = 0.30 for all variants. The assignment of signs was based on the assumption of a Cu(3dx2y2)-dominated SOMO, where the dipolar hyperfine contribution (z, y, x) = (−4/7, 2/7, 2/7)Pd. Values for g and A for WTAz are reproduced from ref 14.