Table 2
Positions and attributions of infrared absorption bands of photoproducts formed after the VUV irradiation of 14N or 15N hydroxyacetonitrile at 40 K during 240 min.
| aExp ν | bΔν14N-15N | cΔνHOCH2C14N | |||||||
| (cm-1) | Attribution | Identification | (cm-1) | (cm-1) | Band strength | ||||
|
|
|
||||||||
| 14N | 15N | Exp | Theo | Exp | Theo | (cm molecule-1) | |||
|
|
|||||||||
| 3300 | 3300 | ν(O-H) | H2O | – | – | – | – | – | |
| 2340 | 2340 | ν(C=O) | 12CO2 | – | – | 7.6 × 10-17 | |||
| 2276 | 2276 | ν(C=O) | 13CO2 | – | – | - | – | ||
| 2257 | 2236 | ν(C ≡ N) | CH3CN | 21 | 30 | 8 | −11 | 2.2 × 10-18 | |
| 2233 | 2204 | ν(C ≡ N) | CHOCN | 29 | 31 | 32 | 19 | – | |
| 2167 | 2151 | ν(C ≡ N) | NCCN | 16 | 35 | 98 | 109 | 2.2 × 10-18 | |
| 2136 | 2136 | ν(C ≡ O) | CO | – | – | 1.7 × 10-17 | |||
| 2087 | 2054 | ν(C ≡ N) | HCN complex | 33 | 35 | 178 | 148 | 5.1 × 10-18 | |
| 2035 | 2024 | ν(C=C=N) | HN=C=CH2 | 11 | 13 | 230 | 239 | 7.2 × 10-17 | |
| 1719 | 1714 | ν(C=O) | CH2O | – | – | 9.6 × 10-18 | |||
| 1697 | 1696 | ν(C=O) | CHOCN | 1 | 0 | 568 | 566 | d1 × 10-17 | |
| 1663 | – | δ(OH) | H2O | – | – | – | – | 1.2 × 10-17 | |
| 1498 | 1498 | ν(C=O) | CH2O | – | – | – | – | 3.9 × 10-18 | |
| 1370 | 1370 | δ(CH) | CHOCN | – | – | – | – | – | |
| 1125 | 1125 | ν(C–C) | HN=C=CH2 | – | – | – | – | – | |
| 905 | – | ν(C–C) | CHOCN | – | – | – | – | – | |
Notes. The frequency shifts between 14N and 15N (Δν14N-15N) obtained from experimental or theoretical data are reported. Experimental and theoretical frequency shifts in the nitrile region between the reactant HOCH2C14N, used as a reference, and the 14N photoproducts are reported (ΔνHOCH2C14N). Band strengths used for the calculation of column densities are also reported. Vibration mode: stretching (ν), bending (δ), rocking (ρ), torsion (τ), wagging (ω). Type of vibration mode: asymmetric (as), symmetric (s). Comb: combination mode. Harmon: harmonic mode.
These wavenumbers were obtained from the experimental irradiation of hydroxyacetonitrile 14N or 15N.
These data correspond to the difference between wavenumbers of 14N and 15N species obtained from the experiments (Exp) or from the theoretical calculation (Theo).
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