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Depicts the vibrational frequencies for II1, II2 and II3, without the CuB site. 7–8 cm−1 shifts were calculated in ν(N-O) and ν(Fe-N). For the extreme case of proximal Imidazole deprotonation, a 42 cm−1 shift in ν(N-O) is observed.
| Fe-NO models | ν(N-O) in cm−1 | ν(Fe-N) in cm−1 | δ(Fe-N-O) in cm−1 |
|---|---|---|---|
| II1/dmol3 | 1677 | 415 | 512 |
| II3/dmol3 | 1670 | 418 | 520 |
| II4/dmol3 | 1628 | 407 | 489 |
