Table 2
Maxima of the absorption bands observed in the FTIR spectra of the 365 nm + 2217 nm photolyzed CH3CH2CHO/Cl2/para-H2 matrices and the corresponding computed values.
| Species | Assignment | para-H2 | Computational data | Literature | data | Refs. [Add. refs.] |
|---|---|---|---|---|---|---|
| (cm−1) | (cm−1; km mol−1) | (cm−1) | ||||
| Identified species | ||||||
| cis-CH3CH2•CO | COstr (a′) | 1849.2 | 1891.1 (116.7) | – | – | |
| gauche-CH3CH2•CO | COstr (a′) | 1864.1 | 1904.1 (146.0) | – | – | |
| CH3CHCO | COstr (a′) | 2129.2 | 2165.8 (594.6) | 2129.2 | Das & Lee (2013) (para-H2) | |
| 2126.0 | [Johnstone & Sodeau 1992] | |||||
| [Winter et al. 1998] | ||||||
| Tentatively identified species | ||||||
| trans-CH3•CHCHO | COstr (a′) | 1543.4 | 1535.2 (57.9) | – | – | |
| cis-CH3•CHCHO | COstr (a′) | 1548.1 | 1541.9 (32.9) | 1578(a) | Yacovitch et al. (2011) (gas phase)(a) | |
| cis-•CH2CH2CHO | COstr (a′) | 1784.7 | 1786.1 (151.2) | – | – | |
| syn-cis-CH3CH2•CHOH | OHstr (a′) | 1781.3 | 3612.5 | 3605.8 (19.6) | – | – |
| Unassigned features: 1802.5, 1778.7, 1576.1, 1451.5, 1450.4, 1374.4, 924.6, 854.7 | ||||||
Notes. Tentative assignments are in italics. Non-scaled anharmonic vibrational frequencies and intensities (in parentheses) were computed at the (U)B3LYP/cc-pVTZ//(U)B3LYP/cc-pVTZ level. (a)The gas-phase value of 1578 cm–1 attributed to the COstr mode of the cis-CH3•CHCHO radical may be overestimated as the spectral bands are very broad. Yacovitch et al. (2011) did not provide the error bars for this vibrational frequency measurement.
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