Table 3.
The comparison of the observed wavenumbers (cm−1) and wavenumber shifts (Δν = νMH − νM) for the CH3COCHO–NH2OH (MH) complexes present in the Ar and N2 matrices with the corresponding calculated values for the complexes IMHk and IMHa. In parentheses, the calculated band intensities are given (km mol−1).
| Approximate Description |
Experimental | Calculated | ||||||
|---|---|---|---|---|---|---|---|---|
| Ar | N2 | Δν | ||||||
| ν M | ν MH | Δν 1 | ν M | ν MH | Δν 1 | IMHk | IMHa | |
| Hydroxylamine | ||||||||
| ν(OH) | 3635.5 | 3511.7 3507.6 |
−125.8 | 3637.6 | 3505.7 3495.2 |
−137.1 | −148 (138) | −156 (73) |
| δ(NOH) 2 | 1351.2 | 1404.1 | +52.9 | 1367.4 | 1402.7 1400.3 |
+34.1 | +64 (58) | +62 (51) |
| ω(NH2) | 1118.3 | 1134.1 1131.2 |
+14.4 | 1133.0 | 1139.3 1140.6 |
+7.0 | +17 (117) | +11 (109) |
| ν(NO) | 895.6 | 904.8 902.9 |
+8.3 | 895.3 | +9 (5) | +13 (6) | ||
| Methylglyoxal | ||||||||
| ν(CH) | 2843.1 2840.7 |
2858.2 | +16.3 | 2844.7 2840.2 2835.9 |
−1 (60) | +24 (51) | ||
| νket(C=O) | 1733.5 | 1737.7 | +4.2 | 1739.0 1737.2 1735.9 |
1741.3 | +3.9 | −5 (132) | +4 (61) |
| νald(C=O) | 1726.4 | 1705.4 | −21.0 | 1730.1 1727.9 |
1710.8 | −18.2 | +6 (27) | −10 (97) |
| δ(CH3) 2 | 1420.0 | 1416.1 | −3.9 | 1423.2 1420.8 |
0 (8) +3 (24) −3 (36) |
+5 (6) +3 (25) −2 (31) |
||
| νas(C–C) | 1228.3 | 1233.7 | +5.4 | 1234.5 1229.9 |
1240.5 1237.1 |
+6.6 | +5 (14) | +5 (15) |
| νs(C–C) | 777.1 | 784.7 | +7.6 | 780.9 | 785.8 | +4.8 | +6 (15) | +6 (15) |
| 779.5 | 782.3 | |||||||
| 777.6 | ||||||||
1 In the case when the splitting of the band was observed, the average of the two wavenumbers at, which the two peaks appear was taken into account to calculate Δν value. 2 The 1416.1, 1404.1 cm−1 bands observed in the spectra of the complex in Ar matrix are assigned to the coupled δ(NOH)+δ(CH3) vibrations.