(A) Cu K-edge EXAFS data analysis of complexes 10, 15, and 16 are reported. At
the top, the experimental k2χexp(k) (dots)
and best fit curves k2χfit(k) (black lines) are presented (vertically shifted
for clarity). The middle curves (orange) represent the partial contributions
used in the analysis of Cu(II) complex 10 (vertically
shifted for clarity) for the sake of the example, and the lowest curve
(gray) is the best fit residual k2(χfit – χth). (B) Corresponding FT moduli
are shown for experimental k2 weighted
EXAFS data (dots) and the best fit (black lines). The FT imaginary
(Imm-FT) part of the experimental spectrum, best fit, and partial
contributions are shown for complex 10 for the sake of
an example. The dashed lines highlight in-phase Imm-FT oscillations
for Cu–N and Cu–Cl contributions in Cu(II) complexes 10 and 16. The red arrow points out the structural
signal lack in the region of the Cu–Cl shell (red dashed line)
likely due to some antiphase structural signals. (C) Local structure
around Cu is shown to highlight the neighbor shells involved in the
analysis, being R = H (complex 10) or R = CH3 (complex 16) (see Scheme 1) and Y = Cl [Cu(II) complexes 10 and 16] and Y = P [Cu(I) complex 15].