Table 9.
Band assignments in NIR spectra of CD3CH2OD based on GVPT2//B2PLYP-GD3BJ/def2-TZVP//CPCM calculations. Band numbering corresponds to that presented Figure 6D.
| Peak Number | ν calc | Assignment (Major Contribution) |
|---|---|---|
| 1 | 8560 | 3νasCH2, 2νsCH2 + νasCH2 |
| 2 | 8508 | 3νasCH2 |
| 3 | 8305 | 2νsCH2 + νasCH2 |
| 4 | 7802 | 3νOD |
| 5 | 7088 | δscissCH2 + νsCH2 + νasCH2 |
| 6 | 6736 | δrockCH2 + νsCH2 + νasCH2 |
| 7 | 6706 | [νCO, δas’CD3] + νsCH2 + νasCH2 |
| 8 | 6614 | 3νas’CD3 |
| 9 | 6505 | νsCD3 +νasCD3 +νas’CD3 |
| 10 | 6382 | 2νsCD3 + νasCD3, 2νsCD3 + νas’CD3 |
| 11 | 5821 | [δoopCOD, τCC] + νasCH2 + νsCH2 |
| 12 | 5785 | 2νasCH2, δwaggCH2 + δscissCH2 + νasCH2 |
| 13 | 5638 | 2νsCH2, νsCH2 + νasCH2 |
| 14 | 5547 | νOD + νsCH2 |
| 15 | 5473 | δrockCH2 + δscissCH2 + νasCH2 |
| 16 | 5288 | 2νOD |
| 17 | 5106 | [τCC, δoopCOD] + 2δwaggCH2 |
| 18 | 4986 | 2[νCC, δsCD3] + νOD |
| 19 | 4585 | δrock’CD3 + 2δwaggCH2 |
| 20 | 4503 | [τCC, δoopCOD] + δwaggCH2 + νasCH2 |
| 21 | 4459 | 2νasCD3 |
| 22 | 4431 | [δas’CD3, νCO] + [νCC, δsCD3] + νas’CD3 |
| 23 | 4385 | δscissCH2 + νasCH2 |
| 24 | 4324 | 2νas’CD3, δscissCH2 + νsCH2 |
| 25 | 4237 | δwaggCH2 + νsCH2 |
| 26 | 4167 | δtwistCH2 + νasCH2 |
| 27 | 4112 | δtwistCH2 + νsCH2 |
| 28 | 4015 | [δrockCD3, δrockCH2] + δrockCH2 + νas’CD3 |