Table 6.
Band assignments in NIR spectra of CD3CD2OH based on GVPT2//B2PLYP-GD3BJ/def2-TZVP//CPCM calculations. Band numbering corresponds to that presented in Figure 6A.
| Peak Number | ν exp | ν calc | Assignment (Major Contribution) |
|---|---|---|---|
| 1 | 7099.0 | 7126 (t) 7102 (g) |
2νOH |
| 2 | 6444.0 | 6495 | νsCD2 + [νasCD2, νasCD3] + [νas’CD3, νasCD2] |
| 3 | 6232.1 | 6244 | 2δipCOH +νOH |
| 4 | 6162.9 | 6224 | 2[νCC, δwaggCD2] + νOH |
| 5 | 6063.0 | 6059 | [δscissCD2, νCO] + [νCC, δwaggCD2] + νOH |
| 6 | 5838.3 | 5861 | [νasCD2, νasCD3] + νOH |
| 7 | 5732.3 | 5746 | [δrockCD2, δrockCD3] + [δsCD3, δwaggCD2] + νOH |
| 8 | 5478.7 | 5488 | [νCC, δwaggCD2] + νsCD3 + [νasCD2, νasCD3] |
| 9 | 5285.8 | 5247 | νsCD3 + νasCD2 + νCO |
| 10 | 5160.0 | 5103 | [δtwistCD2, δrockCD3, δrockCD2] + 2[νCC, δwaggCD2] |
| 11 | 4903.7 | 4947 | δipCOH + νOH |
| 12 | 4769.2 | 4766 | [δscissCD2, νCO] + νOH |
| 13 | 4701.4 | 4714 | [δas’CD3, δasCD3] + νOH |
| 14 | 4598.4 | 4604 | [νCO, δwaggCD2] + νOH |
| 15 | 4525.0 | 4539 | [δtwistCD2, δrockCD3, δrockCD2] + δipCOH + [νas’CD3, νasCD2] |
| 16 | 4506.9 | 4499 | 2δscissCD2CO + νasCD3 |
| 17 | 4430.0 | 4447 | [νasCD2, νasCD3] +νasCD3, 2[νas’CD3, νasCD2] |
| 18 | 4409.6 | 4420 | [νasCD2, νasCD3] + [νas’CD3, νasCD2] |
| 19 | 4332.0 | 4334 | 2νasCD2 |
| 20 | 4267.4 | 4235 | [νsCD2, νsCD3] + νasCD2 |
| 21 | 4156.8 | 4140 | 2δoopCOH +νOH |
| 22 | 4013.0 | 4012 | δscissCD2CO +νOH |