Table 10.
Contributions (in %) from the first and second overtones as well as binary and ternary combinations into NIR spectra of ethanol isotopomers based on GVPT2//B2PLYP-GD3BJ/def2-TZVP//CPCM calculations. a
| 10,000–4000 cm−1 | |||||
| 2νx | 3νx | νx + νy | νx + νy + νz | 2νx + νy | |
| CH3CH2OH | 26.1 | 1.7 | 47.0 | 14.3 | 10.9 |
| CH3CH2OD | 18.0 | 2.2 | 51.2 | 17.4 | 11.1 |
| CH3CD2OH | 35.8 | 1.7 | 41.5 | 11.8 | 9.2 |
| CD3CH2OH | 40.9 | 1.2 | 32.6 | 15.1 | 10.1 |
| CD3CD2OH | 46.0 | 0.3 | 23.7 | 15.8 | 14.2 |
| CD3CD2OD | 43.1 | 2.0 | 19.2 | 17.8 | 17.9 |
| CH3CD2OD | 27.9 | 3.2 | 44.7 | 15.0 | 9.2 |
| CD3CH2OD | 36.0 | 2.5 | 35.5 | 10.8 | 15.2 |
| 10,000–7500 cm−1 | |||||
| 2νx | 3νx | νx + νy | νx + νy + νz | 2νx + νy | |
| CH3CH2OH | 0.0 | 39.7 | 0.0 | 22.3 | 38.0 |
| CH3CH2OD | 0.0 | 55.5 | 0.0 | 15.4 | 29.1 |
| CH3CD2OH | 0.0 | 43.9 | 0.0 | 30.5 | 25.6 |
| CD3CH2OH | 0.0 | 66.9 | 0.0 | 1.4 | 31.7 |
| CD3CD2OH | 0.0 | 0.0 | 0.0 | 43.0 | 57.0 |
| CD3CD2OD | 0.0 | 100.0 | 0.0 | 0.0 | 0.0 |
| CH3CD2OD | 0.0 | 69.9 | 0.0 | 16.7 | 13.4 |
| CD3CH2OD | 0.0 | 76.3 | 0.0 | 0.5 | 23.2 |
| 7500–4000 cm−1 | |||||
| 2νx | 3νx | νx + νy | νx + νy + νz | 2νx + νy | |
| CH3CH2OH | 26.5 | 1.2 | 47.6 | 14.2 | 10.5 |
| CH3CH2OD | 18.4 | 1.0 | 52.4 | 17.5 | 10.7 |
| CH3CD2OH | 36.0 | 1.4 | 41.8 | 11.7 | 9.1 |
| CD3CH2OH | 41.4 | 0.4 | 33.0 | 15.3 | 9.9 |
| CD3CD2OH | 46.0 | 0.3 | 23.7 | 15.8 | 14.2 |
| CD3CD2OD | 43.7 | 0.5 | 19.5 | 18.0 | 18.2 |
| CH3CD2OD | 28.4 | 2.0 | 45.5 | 15.0 | 9.1 |
| CD3CH2OD | 37.0 | 0.5 | 36.4 | 11.1 | 15.0 |
a The comparison is based on integrated intensity (cm−1) summed over simulated bands, convoluted with the use of Cauchy−Gauss product function (details in the text) in relation to the total integrated intensity.