Research Article
Quantum Calculation for Musk Molecules Infrared Spectra towards the Understanding of Odor
Table 3
Most important wavenumbers for compounds 1–5, 8, 10, and 12, according to DFT, B3LYP, and experimental data.
| | | | | | | | | | Highest | | | | | | | C–0 | DIFF | C=0 | DIFF | C–H | DIFF | C–H | DIFF | C=C | DIFF | N=O | DIFF | N=O | DIFF |
| 1 | | | | | | | | | | | | | | | | | | | GGA/PW91 | 1207 | 1215 | 28 | 33 | 1748 | −9 | 3017 | 3034 | −160 | −108 | 1479 | −18 | | | | | | | B3LYP | 1181 | 1210 | 54 | 38 | 1786 | −47 | 3033 | 3069 | −176 | −143 | 1517 | −56 | | | | | | | Exp. | 1235 | 1248 | | | 1739 | | 2857 | 2926 | | | 1461 | | | | | | | | 2 | | | | | | | | | | | | | | | | | | | GGA/PW91 | 1099 | 1231 | 10 | 7 | 1739 | −7 | 2999 | 3027 | −153 | −94 | 1474 | −14 | | | | | | | B3LYP | 1124 | 1240 | −15 | −2 | 1778 | −46 | 3012 | 3058 | −166 | −125 | 1512 | −52 | | | | | | | Experimental data | 1109 | 1238 | | | 1732 | | 2846 | 2933 | | | 1460 | | | | | | | | 3 | | | | | | | | | | | | | | | | | | | GGA/PW91 | 1121 | 1220 | −12 | 18 | 1738 | −6 | 2991 | 3037 | −145 | −104 | 1481 | −21 | | | | | | | B3LYP | 1194 | 1254 | −85 | −16 | 1774 | −42 | 3029 | 3063 | −183 | −130 | 1510 | −50 | | | | | | | Exp. | 1109 | 1238 | | | 1732 | | 2846 | 2933 | | | 1460 | | | | | | | | 4 | | | | | | | | | | | | | | | | | | | GGA/PW91 | | | | | 1726 | −11 | 2990 | 3051 | −124 | −123 | 1475 | −15 | 1687 | | | | | | B3LYP | | | | | 1774 | −59 | 3010 | 3051 | −144 | −123 | 1513 | −53 | 1707 | | | | | | Exp. | | | | | 1715 | | 2866 | 2928 | | | 1460 | | | | | | | | 5 | | | | | | | | | | | | | | | | | | | GGA/PW91 | | | | | 1733 | −18 | 2994 | 3039 | −128 | −111 | 1473 | −13 | 1706 | | | | | | B3LYP | | | | | 1773 | −58 | 3031 | 3057 | −165 | −129 | 1511 | −51 | 1718 | | | | | | Exp. | | | | | 1715 | | 2866 | 2928 | | | 1460 | | | | | | | | 8 | | | | | | | | | | | | | | | | | | | GGA/PW91 | | | | | 1685 | 5 | 3005 | 3083 | −115 | −122 | 1483 | −13 | 1594 | 11 | | | | | B3LYP | | | | | 1738 | −48 | 3033 | 3089 | −143 | −128 | 1518 | −48 | 1639 | −34 | | | | | Exp. | | | | | 1690 | | 2890 | 2961 | | | 1470 | | 1605 | | | | | | 10 | | | | | | | | | | | | | | | | | | | GGA/PW91 | | | | | 1759 | −19 | | | | | | | | | | | | | B3LYP | | | | | 1807 | −67 | | | | | | | | | | | | | Exp. | | | | | 1740 | | | | | | | | | | | | | | 12 | | | | | | | | | | | | | | | | | | | GGA/PW91 | | | | | | | 3019 | 3086 | −139 | −105 | 1487 | −7 | 1598 | 7 | 1356 | 4 | 1547 | 3 | B3LYP | | | | | | | 3041 | 3090 | −161 | −109 | 1512 | −32 | 1610 | −5 | 1373 | −13 | 1599 | −49 | Exp. | | | | | | | 2880 | 2981 | | | 1480 | | 1605 | | 1360 | | 1550 | |
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