Table 1.
Selected IR/Raman vibrations of MN and FMN (liquids/25 °C, calcd B3LYP/6‐311G(d,p), cm−1).
|
|
MN |
FMN |
||||||
|---|---|---|---|---|---|---|---|---|
|
|
IR |
Raman |
IR |
Raman |
||||
|
|
expt. |
calcd. |
expt. |
calcd. |
expt. |
calcd. |
expt. |
calcd. |
|
ν asNO2 |
1622 (s) |
1714 (s) |
1636 (w) |
1714 (w) |
1670 (s) |
1767 (s) |
1689 (w) |
1767 (w) |
|
ν sNO2 |
1281 (s) |
1324 (s) |
1285 (m) |
1324 (w) |
1291 (s) |
1340 (m) |
1296 (m) |
1340 (w) |
|
νCF |
– |
– |
– |
– |
1047 (m) |
1032 (w) |
1049 (w) |
1032 (w) |
|
νCO |
989 (s) |
1015 (m) |
991 (m) |
1015 (m) |
996 (s) |
1023 (s) |
1005 (w) |
1023 (w) |
|
νNO |
854 (s) |
862 (s) |
860 (m) |
862 (m) |
811 (s) |
824 (s) |
822 (m) |
824 (m) |
|
δNO2 |
652 (m) |
661 (m) |
664 (w) |
661 (m) |
654 (m) |
647 (w) |
660 (w) |
647 (m) |