Table 3.
QCC-NCA results for [Fe(OEP)(NO)] for conformer 1-F based on different computational methods
| Method | Vibrational Frequency [cm−1] | Force Constant [mdyn/Å] a | ||||
|---|---|---|---|---|---|---|
| ν(N-O) | ν(Fe-NO) | δip(Fe-N-O) | fN-O | fFe-NO | fFe-N-O | |
| B3LYP/LanL2DZ: DFT | 1617 | 501 | 407 | 11.032 | 2.246 | 0.448 |
| QCC-NCA b | 1671 (1599) |
522 (510/507) |
388 (383) |
12.169 | 2.841 | 0.324 |
| BP86/LanL2DZ*: DFT | 1712 | 620 | 414 | 12.798 | 3.854 | 0.469 |
| QCC-NCA b | 1671 (1598) |
522 (508) |
388 (381) |
12.148 | 2.938 | 0.346 |
a
The force constant fFe-N-O is given in [mdyn·Å]
b
Values in brackets are calculated for the corresponding 15N18O labeled complex