Table 1.
Summary of the structural and spectroscopic properties of [FurNeu](Cu2(μ-O))(OTf)2, 5, and oxygen-activated Cu-ZSM-538 determined theoretically and experimentally.
| 5 | Cu-ZSM-5/O2 | |
|---|---|---|
| Cu⋯Cu / Å | 2.844 | 3.29 |
| 2.91 (EXAFS) | ≈2.9 (EXAFS, not significant) | |
| Cu–O / Å | 1.791 | 1.75/1.76 |
| 1.79 (Cu-O/N, EXAFS) | ||
| Cu–O–Cu / ° | 105.17 | 139 |
| νs / cm−1 | 565 | 456 |
| 456 (exp.) | ||
| νas / cm−1 | 619 | 852 |
| 870 (exp.) | ||
| Cu–O–Cu bend / cm−1 | 236 | 253 |
| 237 (exp.) | ||
| λ (CuII d-d) / nm | 648 | |
| 644 (exp.) | 752 (exp.) | |
| λ (O→ CuII LMCT / nm | <450 | |
| <450 (exp.) | 441 (exp.) |