Table 7.
Band assignments in NIR spectra of CD3CD2OD based on GVPT2//B2PLYP-GD3BJ/def2-TZVP//CPCM calculations. Band numbering corresponds to that presented in Figure 6B.
| Peak Number | νExp | νCalc | Assignment (Major Contribution) |
|---|---|---|---|
| 1 | 7771.0 | 7799 | 3νOD |
| 2 | 6468.0 | 6525 | νsCD3 + [νas’CD3, νasCD2] + νasCD3 |
| 3 | 6450.0 | 6447 | 3νasCD2 |
| 4 | 6290.1 | 6267 | 2νsCD2 + νasCD2 |
| 5 | 5276.0 | 5289 | 2νOD |
| 6 | 4948.0 | 5020 | [νCO, δtwistCD2] + 2[δscissCD2, νCO] |
| 7 | 4902.2 | 4929 | [δtwistCD2, δrockCD2] + 2[δscissCD2, νCO] |
| 8 | 4779.2 | 4795 | νsCD2 + νOD |
| 9 | 4509.0 | 4510 | [δasCD3, δas’CD3] + [νCC, δwaggCD2] +νasCD3 |
| 10 | 4437.4 | 4465 | 2νas’CD3, νasCD3 + νas’CD3 |
| 11 | 4409.3 | 4434 | 2νasCD3, νasCD2 + νas’CD3 |
| 12 | 4325.2 | 4381 | 2[δscissCD2, νCO] + νsCD3 |
| 13 | 4269.5 | 4337 | 2νasCD2 |
| 14 | 4170.2 | 4241 | [νsCD2, νsCD3] + νasCD2 |