Table 10
Vibrational wave numbers and IR intensities of anti,syn,cis−HO−ĊH−CH2−OH (anti,syn,cis-R5) radical.
| anti,syn,cis-R5 | |||
|---|---|---|---|
| Computed | para-H2 matrix | ||
![$\[\tilde{v}\]$](/articles/aa/full_html/2024/09/aa50649-24/aa50649-24-eq28.png){kind=small} (cm−1)(a) |
I(b) | ![$\[\tilde{v}\]$](/articles/aa/full_html/2024/09/aa50649-24/aa50649-24-eq29.png){kind=small} (cm−1)(c) |
I(c,d) |
| 3685.0 | 49 | − | − |
| 3666.7 | 19 | − | − |
| 2990.1 | 32 | −(*) | −(*) |
| 2952.6 | 3 | − | − |
| 2891.0 | 32 | −(*) | −(*) |
| 1455.5 | 2 | − | − |
| 1423.9 | 10 | −(*) | −(*) |
| 1382.3 | 27 | −(*) | −(*) |
| 1318.9 | 4 | − | − |
| 1271.1 | 38 | −(*) | −(*) |
| 1168.1 | 13 | −(*) | −(*) |
| 1136.5 | 56 | 1144.8(Δ) | 100(Δ) |
| 1069.7 | 100 | −(*) | −(*) |
| 1000.4 | 6 | − | − |
| 862.0 | 24 | −(*) | −(*) |
| 580.7 | 17 | − | − |
| 479.7 | 16 | − | − |
| 469.7 | 66 | − | − |
| 448.9 | 81 | − | − |
| 364.1 | 30 | − | − |
| 138.9 | 2 | − | − |
Notes. (Δ)Uncertain identification. (*)Overlaps with the bands of other species. (a)Computed at the CCSD(T)/cc-pVTZ level of theory with B3LYP/cc-pVTZ anharmonic corrections.(b)Relative IR intensity computed at the CCSD(T)/cc-pVTZ level of theory, normalized to the most intense band. (c)This work, starting from the EG precursor. (d)Relative IR intensity, normalized to the most intense band.
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