Table 2
Experimental and theoretical frequencies (in cm-1) and integrated band strengths (cm molecule-1) of pure 14NH2CH(CH3)OH and 15NH2CH(CH3)OH.
| Theoretical B3LYP/6-311G++(2d,2p) | Experimental | ||||||
| Mode | Position 14N | Intensities | Δν(14N – 15N) | Position 14N | A | Δν(14N – 15N) | |
| (cm mol-1) | |||||||
|
|
|||||||
| ν(OH) | 3813 | 20 | 0 | – | – | – | |
| ν(NH) | 3589 | 2 | 10 | 3347 | 14 | ||
| ν(NH) | 3499 | 0 | 5 | 3285 | 5 | ||
| ν(CH3) | 3110 | 0 | 2978 | 0 | |||
| ν(CH3) | 3104 | 20 | 0 | 2978 | 0 | ||
| ν(CH3) | 3037 | 9 | 0 | 2934 | 0 | ||
| ν(CH) | 2987 | 35 | 0 | 2865 | 0 | ||
| δ(NH) | 1652 | 26 | 4 | 1616 | 4 | ||
| δ(CH) | 1502 | 3 | 0 | – | – | – | |
| δ(CH) | 1488 | 2 | 0 | – | – | – | |
| δ(CH) | 1442 | 40 | 1 | 1453 (1453) | 0 | ||
| δ(CH) | 1413 | 14 | 1 | 1374 (1377) | 1.4 × 10-18 | 0 | |
| δ(CH)+δ(OH) | 1391 | 0 | 0 | – | – | – | |
| δ(OH)+δ(CH) | 1292 | 50 | 0 | 1334 (1334) | 0 | ||
| ρ(NH) | 1261 | <1 | 0 | 1244 (1248) | 1.9 × 10-18 | 0 | |
| ν(C-O)+ν(C-N) | 1158 | 45 | 2 | 1134 | 0 | ||
| ν(C-N)+ν(C-C) | 1048 | 50 | 4 | 1101 (1101) | 1.0 × 10-17 | 1 | |
| ν(C-N)+ν(C-C) | 1022 | 4 | 2 | ||||
| ν(C-O)+ν(C-N) | 953 | 30 | 2 | 925 (922) | 1.2 × 10-17 | 5 | |
| ω(NH2) | 822 | 100 | 8 | – | – | – | |
Notes. Values into parenthesis are related to NH2CH(CH3)OH in a H2O environment. Ab initio calculations are performed using the B3LYP method with the 6-311G++(2d, 2p) basis set. The theoretical intensities are normalized. Vibration mode: stretching (ν), bending (δ), rocking (ρ), inversion (ω).
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