Table 2. Best Fit Results for Cu K-Edge XAFS Data Analysis of Complexes 10, 15, and 16a.
| sample 10 Cu(II) |
sample 16 Cu(II) |
sample 15 Cu(I) |
|||||
|---|---|---|---|---|---|---|---|
| N | R (Å) | σ2 × 102 (Å2) | R (Å) | σ2 × 102 (Å2) | R (Å) | σ2 × 102 (Å2) | |
| Cu–N | 2 | 1.959(5) | 0.68(5) | 1.967(7) | 0.24(3) | 2.001(3) | 3.2(2) |
| Cu–CR | 2 | 1.89(2) | 1.62(2) | ||||
| Cu–Cl(P) | 2 | 2.23(1) | 0.64(4) | 2.21(2) | 2.3(2) | 2.16(1) | 0.69(3) |
| Cu–C/N(2) | 4 | 2.97(3) | 0.86(2) | 2.85(2) | 0.75(3) | 2.92(2) | 1.3(2) |
| 3.35(3) | 0.45(2) | ||||||
| Cu–CPh3 | 9 | 3.29(3) | 1.4(5) | ||||
| Cu–C(2) (SS + MS) | 4 | 4.08(3) | 4.40(3) | 0.8 | 4.05(8) | 2.1 | |
a
The Cu–CR shell originates from the carbons of R = CH3 groups of the pyrazoles; Cu–CPh3 originates from the C atoms of phenyl rings bonded to P of PPh3. The multiplicity numbers (N) are constrained to the structural model, and interatomic distances [R (Å)] and the MSRD (σ2) parameters are shown. Standard uncertainties on the last digit are reported in parentheses.