Tabelle Nitroporph + Ligand charakteristische Wellenzahlen
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Cyanopyridin
| Cyanopyridin | 2:1 Komplex | Downshift | |||||||
| PBE/DZP | gemessen | PBE/DZP | gemessen | PBE/DZP | gemessen | ||||
| CN-Streck | 2267 | 2242 | 2267 | 2239 | 0 | -3 |
Nitropyridin
| Nitropyridin | 2:1 Komplex | Downshift | ||||||||
| PBE/DZP | gemessen | PBE/DZP | A gemessen | B gemessen | PBE/DZP | A | B | |||
| NO2 asymm anti | 1624 | 1573 | 1622 | 1604 | 1587 | -2 | 31 | 14 | ||
| NO2 asymm syn | 1581 | 1532 | 1580 | 1531 | 1519 | -1 | -1 | -13 | ||
| NO2 symm | 1337 | 1351 | 1332 | 1351 | 1342 | -5 | 0 | -9 | ||
| NO2 distortion | 848 | 845 | 848 | 846 | 0 | 1 |