Table 1. Experimental and Calculated Structural Parameters of Cu2O2 Cores.
bond length (Å) |
|||||
---|---|---|---|---|---|
Cu–Cu | Cu–O | O–O | Cu oxidation state | ref | |
trans (end-on) μ-1,2-peroxo dicopper(II) | 4.36 | – | 1.43 | 2+ | (38,41) |
4.149–4.300 | 1.860–2.113 | 1.270–1.449 | This worka | ||
(side-on) μ-η2,η2-peroxo dicopper(II) | 3.52–3.59 | 1.97–1.98 | 1.37–1.54 | 2+ | (38,39,42) |
3.059–3.597 | 1.910–1.983 | 1.416–1.508 | this worka | ||
bis-μ-oxo dicopper(III) | 2.74–2.83 | 1.80–1.83 | 2.29–2.37 | 3+ | (37−39,42) |
2.644–2.872 | 1.772–1.870 | 2.265–2.359 | this worka | ||
EXAFS best fit | 3.40 ± 0.05 | 1.911 ± 0.009 | – | – | this work |
DFT calculations on zeolite-free molecular complexes with M06-HF-D and M06-L-D functionals.