Tabelle Nitroporph + Ligand charakteristische Wellenzahlen: Unterschied zwischen den Versionen
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zurück: [[Theoretische Untersuchungen zu Ni-Porphyrin • Ligand Komplexen#IR-Spektren]] | |||
===Cyanopyridin=== | |||
{| {{table}} | {| {{table}} | ||
| align="center" style="background:#f0f0f0;"|''' ''' | | align="center" style="background:#f0f0f0;"|''' ''' | ||
| Zeile 15: | Zeile 19: | ||
| CN-Streck||2267||2242||||2267||2239||||||0||-3 | | CN-Streck||2267||2242||||2267||2239||||||0||-3 | ||
|} | |} | ||
===Nitropyridin grob=== | |||
{| {{table}} | |||
| align="center" style="background:#f0f0f0;"|''' ''' | |||
| align="center" style="background:#f0f0f0;"|'''Nitropyridin''' | |||
| align="center" style="background:#f0f0f0;"|''' ''' | |||
| align="center" style="background:#f0f0f0;"|''' ''' | |||
| align="center" style="background:#f0f0f0;"|'''2:1 Komplex''' | |||
| align="center" style="background:#f0f0f0;"|''' ''' | |||
| align="center" style="background:#f0f0f0;"|''' ''' | |||
| align="center" style="background:#f0f0f0;"|''' ''' | |||
| align="center" style="background:#f0f0f0;"|'''Downshift''' | |||
| align="center" style="background:#f0f0f0;"|''' ''' | |||
| align="center" style="background:#f0f0f0;"|''' ''' | |||
|- | |||
| ||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=== | |||
{| {{table}} | |||
| align="center" style="background:#f0f0f0;"|''' ''' | |||
| align="center" style="background:#f0f0f0;"|'''Nitropyridin''' | |||
| align="center" style="background:#f0f0f0;"|''' ''' | |||
| align="center" style="background:#f0f0f0;"|''' ''' | |||
| align="center" style="background:#f0f0f0;"|'''2:1 Komplex''' | |||
| align="center" style="background:#f0f0f0;"|''' ''' | |||
| align="center" style="background:#f0f0f0;"|''' ''' | |||
| align="center" style="background:#f0f0f0;"|''' ''' | |||
| align="center" style="background:#f0f0f0;"|'''Downshift''' | |||
| align="center" style="background:#f0f0f0;"|''' ''' | |||
| align="center" style="background:#f0f0f0;"|''' ''' | |||
|- | |||
| ||PBE/DZP||gemessen||||PBE/DZP||A gemessen||B gemessen||||PBE/DZP||A||B | |||
|- | |||
| 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 symm||1337||1351||||1332||1351||1342||||-5||0||-9 | |||
|} | |||
--> | |||
Aktuelle Version vom 4. Februar 2010, 11:37 Uhr
zurück: Theoretische Untersuchungen zu Ni-Porphyrin • Ligand Komplexen#IR-Spektren
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 |