Research Article
Quantum Calculation for Musk Molecules Infrared Spectra towards the Understanding of Odor
Table 2
Collection of observed versus calculated IR mode frequencies for compounds 1–23.
| | Vibrational modea |
Observed wavenumber (cm−1) [25] | Calculated wavenumber (cm−1) | | GGA/PW91 | B3LYP |
| | Cb–H | 3150–2850 | 3198–2898 | 3229–2953 | | C–H (aldehyde) | 2900–2800 | 2954–2892 | 2988–2939 | | C–H | up to 1465 | up to 1493 | up to 1540 | | C=C (alkene) | 1680–1600 | 1706–1687 | 1718–1707 | | C=C (aromatic) | 1600–1475 | 1618–1543 | 1650–1531 | | C=O (aldehyde) | 1740–1720 | 1715–1693 | 1772–1749 | | C=O (ketone) | 1725–1705 | 1733–1680 | 1784–1738 | | C=O (ester) | 1750–1730 | 1777–1742 | 1810–1768 | | C–O (alcohol, ether, and ester) | 1300–1000 | 1381, 1200–1018 | 1403, 1312–1006 | | nitro (R–NO2) | 1660–1500 | 1560–1520 | 1618–1531 | | nitro (R–NO2) | 1390–1260 | 1340–1310 | 1417–1250 |
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: stretching; : asymmetric stretching; : symmetric stretching; : bending.
C(sp2)–H, C(sp3)–H, and C(aromatic)–H.
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