Table 5.
Band assignments in NIR spectra of CD3CH2OH based on GVPT2//B2PLYP-GD3BJ/def2-TZVP//CPCM calculations. Band numbering corresponds to that presented in Figure 5D.
| Peak Number | ν exp | ν calc | Assignment (Major Contribution) |
|---|---|---|---|
| 1 | 8405.0 | 8511 | 3νasCH2 |
| 2 | 8307.6 | 8323 | 2νsCH2 + νasCH2 |
| 3 | 7098.5 | 7124 (t) 7100 (g) |
2νOH |
| 4 | 6841.1 | 6897 | [νCO, δas’CD3] + νsCH2 + νasCH2 |
| 5 | 6517.6 | 6510 | νsCH2 + νOH |
| 6 | 6324.0 | 6261 | [δipCOH, δtwistCH2] + δwaggCH2 + νOH |
| 7 | 6268.0 | 6111 | [δrock’CD3, νCC] + νas’CD3 + νOH |
| 8 | 6070.4 | 6059 | 2[δipCOH, δtwistCH2] + νOH |
| 9 | 5966.3 | 5966 | [δsCD3, νCC] + δwaggCH2 + νOH |
| 10 | 5839.1 | 5825 | 2νasCH2 |
| 11 | 5772.1 | 5793 | 2νasCH2 |
| 12 | 5628.0 | 5686 | 2νsCH2 |
| 13 | 5533.0 | 5641 | 2νsCH2 |
| 14 | 5427.9 | 5419 | 2δtwistCH2 + νasCH2 |
| 15 | 5358.0 | 5367 | [νCO, δas’CD3] + νsCD3 + νas’CD3 |
| 16 | 5286.8 | 5287 | δsCD3 + δtwistCH2 + νasCH2 |
| 17 | 5190.0 | 5188 | 2[δsCD3, νCC] + νsCH2 |
| 18 | 5102.7 | 5084 | δoopCOH + 2δwaggCH2 |
| 19 | 5007.1 | 5028 | δwaggCH2 + νOH |
| 20 | 4955.8 | 4987 | [δtwistCH2, δipCOH, δwaggCH2] + νOH |
| 21 | 4853.8 | 4853 | [δipCOH, δtwistCH2] + νOH |
| 22 | 4764.7 | 4768 | [δsCD3, νCC] + νOH |
| 23 | 4676.7 | 4676 | νCO + νOH |
| 24 | 4558.4 | 4511 | δas’CD3 + [δtwistCH2, δipCOH] + νas’CD3 |
| 25 | 4443.0 | 4429 | δscissCH2 + νasCH2 |
| 26 | 4390.5 | 4390 | δscissCH2 + νasCH2 |
| 27 | 4329.0 | 4356 | δscissCH2 + νsCH2 |
| 28 | 4263.8 | 4332 | δscissCH2 + νsCH2 |
| 29 | 4174.6 | 4180 | 2[δtwistCH2, δipCOH, δwaggCH2] + δscissCH2 |
| 30 | 4100.0 | 4107 | τCC + δoopCOH + νOH |