Table 3.
Band assignments in NIR spectra of CH3CH2OD based on GVPT2//B2PLYP-GD3BJ/def2-TZVP//CPCM calculations. Band numbering corresponds to that presented in Figure 5B.
| Peak Number | ν exp | ν calc | Assignment (Major Contribution) |
|---|---|---|---|
| 1 | 8428.0 | 8334 | 2νsCH2 + νasCH2 |
| 2 | 7777.5 | 7796 | 3νOD |
| 3 | 7260.0 | 7227 | δtwistCH2 + νasCH3 + νas’CH3 |
| 4 | 7099.1 | 7112 | δas’CH3 + νsCH2 + νasCH2 |
| 5 | 6133.4 | 6200 | τCC + νasCH3 + νas’CH3 |
| 6 | 5935.0 | 5946 | 2νas’CH3 |
| 7 | 5885.2 | 5895 | 2νasCH3 |
| 8 | 5850.0 | 5847 | [δasCH3, δas’CH3] + δscissCH2 + νasCH2 |
| 9 | 5765.6 | 5788 | 2νasCH2 |
| 10 | 5665.7 | 5669 | 2δwaggCH2 + νsCH2 |
| 11 | 5564.3 | 5559 | νOD + νsCH2 |
| 12 | 5494.3 | 5498 | νasCH2 + δtwistCH2 + δwaggCH2 |
| 13 | 5277.1 | 5289 | 2νOD |
| 14 | 4947.0 | 4963 | [δrockCH2, δrockCH3] + δtwistCH2 + νsCH2 |
| 15 | 4873.0 | 4846 | [δrockCH2, δrockCH3] + [δrockCH2, δrockCH3] + νsCH2 |
| 16 | 4720.8 | 4717 | [νCO, δrock’CH3, δipCOD] + [δrock’CH3, δipCOD, δscissCH2CO] +νOD |
| 17 | 4393.7 | 4397 | δscissCH2 + νasCH2 |
| 18 | 4331.8 | 4364 | [δsCH3, δwaggCH2] +νasCH3 |
| 19 | 4253.4 | 4275 | δtwistCH2 + νas’CH3 |
| 20 | 4155.1 | 4127 | [δrock’CH3, δipCOD, δscissCH2CO] +νasCH3 |
| 21 | 4105.0 | 4063 | [δrock’CH3, δipCOD, δscissCH2CO] + νsCH3 |
| 22 | 4054.1 | 4037 | [δrockCH2, δrockCH3] + δsCH2 |