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. 2020 Aug 24;142(37):15884–15896. doi: 10.1021/jacs.0c06270

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-η22-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+ (3739,42)
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
a

DFT calculations on zeolite-free molecular complexes with M06-HF-D and M06-L-D functionals.