Tabelle Nitroporph + Ligand charakteristische Wellenzahlen: Unterschied zwischen den Versionen
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| ||PBE/DZP||gemessen||||PBE/DZP||A gemessen||B gemessen||||PBE/DZP||A||B | | ||PBE/DZP||gemessen||||PBE/DZP||A gemessen||B gemessen||||PBE/DZP||A||B | ||
|- | |- | ||
| NO2 asymm anti||1624||1573||||1622||1604||1587||||-2||31||14 | | style="color:#a0a0a0;" | NO2 asymm anti | ||
| style="color:#a0a0a0;" |1624 | |||
| style="color:#a0a0a0;" |1573|| | |||
| style="color:#a0a0a0;" |1622 | |||
| style="color:#a0a0a0;" |1604 | |||
| style="color:#a0a0a0;" |1587|| | |||
| style="color:#a0a0a0;" |-2 | |||
| style="color:#a0a0a0;" |31 | |||
| style="color:#a0a0a0;" |14 | |||
|- | |- | ||
| NO2 asymm syn||1581||1532||||1580||1531||1519||||-1||-1||-13 | | NO2 asymm syn||1581||1532||||1580||1531||1519||||-1||-1||-13 | ||
|- | |- | ||
| NO2 symm||1337||1351||||1332||1351||1342||||-5||0||-9 | | NO2 symm||1337||1351||||1332||1351||1342||||-5||0||-9 | ||
|} | |} | ||
Version vom 3. Februar 2010, 15:21 Uhr
Cyanopyridin
| Cyanopyridin | 2:1 Komplex | Downshift | |||||||
| PBE/DZP | gemessen | PBE/DZP | gemessen | PBE/DZP | gemessen | ||||
| CN-Streck | 2267 | 2242 | 2267 | 2239 | 0 | -3 |
Nitropyridin grob
| Nitropyridin | 2:1 Komplex | Downshift | ||||||||
| PBE/DZP | gemessen | PBE/DZP | A gemessen | B gemessen | PBE/DZP | A | B | |||
| NO2 asymm syn | 1581 | 1532 | 1580 | 1531 | 1519 | -1 | -1 | -13 | ||
| NO2 symm | 1337 | 1351 | 1332 | 1351 | 1342 | -5 | 0 | -9 |
Nitropyridin fein
| 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 |