Research Article
Quantum Calculation for Musk Molecules Infrared Spectra towards the Understanding of Odor
Table 5
Calculated central frequencies for bands near 700, 1000, and 1500 cm−1 for 1–23 compounds for GGA/PW91 collected data.
| | Musk | Central frequency (cm−1) | TD | Around 700 | Ave, std. | Diff. | Around 1000 | Ave, std. | Diff. | Around 1500 | Ave, std. | Diff. |
| MCM | 1 | 742 | 743 | −1 | 1030 | 1049 | −19 | 1429 | 1411 | 18 | 0 | 2 | 761 | 12 | 18 | 1096 | 31 | 47 | 1404 | 11 | −7 | 0 | 3 | 748 | | 5 | 1047 | | −2 | 1417 | | 6 | 0 | 4 | 734 | | −9 | 1016 | | −33 | 1405 | | −6 | 0 | 5 | 730 | | −13 | 1057 | | 8 | 1402 | | −9 | 0 |
| PCM | 6 | 751 | 733 | 18 | 1046 | 1020 | 26 | 1423 | 1480 | −57 | 0 | 7 | 769 | 34 | 36 | 1051 | 48 | 31 | 1424 | 54 | −56 | 0 | 8 | 678 | | −55 | 977 | | −43 | 1527 | | 47 | 0 | 9 | 731 | | −2 | 1066 | | 46 | 1532 | | 52 | 0 | 10 | 736 | | 3 | 959 | | −61 | 1495 | | 15 | 0 |
| NM | 11 | 735 | 755 | −20 | 1033 | 1019 | 14 | 1634 | 1589 | 45 | 0 | 12 | 763 | 17 | 8 | 1002 | 16 | −17 | 1567 | 39 | −22 | 0 | 13 | 766 | | 11 | 1023 | | 4 | 1567 | | −22 | 0 |
| ACM | 14 | 784 | 784 | 0 | 1084 | 1086 | −2 | 1402 | 1411 | −9 | 0 | 15 | 762 | 23 | −22 | 1079 | 9 | −7 | 1401 | 16 | −10 | 0 | 16 | 807 | | 23 | 1096 | | 10 | 1429 | | 18 | 0 |
| MCa | 17 | 751 | 743 | 8 | 1067 | 1049 | 17 | 1405 | 1411 | −7 | 0 | 18 | 726 | 12 | −17 | 1049 | 31 | 0 | 1417 | 11 | 6 | 0 |
| Aa | 19 | 779 | 784 | −6 | 1073 | 1086 | −13 | 1411 | 1411 | 0 | 0 | 20 | 757 | 23 | −28 | 1105 | 9 | 19 | 1403 | 16 | −8 | 1 |
| Na | 21 | 733 | 755 | −21 | 1033 | 1019 | 13 | 1557 | 1589 | −32 | 0 | 22 | 757 | 17 | 2 | 1006 | 16 | −13 | 1549 | 39 | −40 | 0 | 23 | 717 | | −38 | 1060 | | 41 | 1655 | | 66 | 2 |
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TD: total deviations.
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