Fluoxetine | ||||||||||||
| Experimental [13] | AM1 | PM3 | HF | DFT | |||||||
Freq∙cm−1 | Freq∙cm−1 | Intensity | Freq∙cm−1 | Intensity | Freq∙cm−1 | Intensity | Freq∙cm−1 | Intensity | ||||
N-H | 3300 - 3500 | 3395 | 23.31 | 3361 | 3.84 | 3772 | 31.36 | 3502 | 31.02 | |||
C-Haromatic | 3150 - 3050 | 3190 | 96.40 | 3073 | 62.75 | 3434 | 6.83 | 3263 | 5.97 | |||
C-C | 1400 - 1650 | 1540 | 405.3 | 1468 | 570.3 | 1401 | 442.9 | 1339 | 447.4 | |||
C-N |
| 1358 | 4.11 | 1334 | 11.6 | 1298 | 2.77 | 1268 | 84.58 | |||
C-F | 1250 | 1278 | 127.7 | 1208 | 58.94 | 1285 | 181.9 | 1114 | 226.2 | |||
Patent 1 | ||||||||||||
| Experimental [13] | AM1 | PM3 | HF | DFT | |||||||
Freq∙cm−1 | Freq∙cm−1 | Intensity | Freq∙cm−1 | Intensity | Freq∙cm−1 | Intensity | Freq∙cm−1 | Intensity | ||||
N-H | 3300 - 3500 | 3472 | 18.17 | 3517 | 7.40 | 3859 | 137.5 | 3609 | 167.18 | |||
C-Haromatic | 3150 - 3050 | 3402 | 215.8 | 3065 | 55.15 | 3402 | 43.39 | 3239 | 14.15 | |||
C-C | 1400 - 1650 | 1321 | 318.3 | 1462 | 86.82 | 1458 | 468.1 | 1336 | 500.06 | |||
C-N | 1358 - 1130 | 1331 | 3.37 | 1367 | 44.98 | 1350 | 6.16 | 1430 | 23.63 | |||
C-F | 1250 | 1321 | 318.3 | 1371 | 168.43 | 1245 | 373.06 | 1117 | 221.78 | |||
Patent 2 | ||||||||||||
| Experimental [13] | AM1 | PM3 | HF | DFT | |||||||
Freq∙cm−1 | Freq∙cm−1 | Intensity | Freq∙cm−1 | Intensity | Freq∙cm−1 | Intensity | Freq∙cm−1 | Intensity | ||||
N-H | 3300 - 3500 | 3393 | 29.21 | 3373 | 4.32 | 3795 | 2.77 | 3530 | 0.39 | |||
C-Haromatic | 3150- 3050 | 3181 | 65.67 | 3074 | 34.36 | 3392 | 18.73 | 3218 | 59.91 | |||
C-C | 1400 - 1650 | 1450 | 61.27 | 1376 | 75.20 | 1331 | 97.67 | 1561 | 212.04 | |||
C-N | 1358 - 1130 | 1465 | 22.42 | 1416 | 1.16 | 1251 | 21.49 | 1376 | 75.20 | |||
O-H | 3500 - 3450 | 3478 | 79.15 | 3879 | 15.69 | 4005 | 62.59 | 3633 | 16.69 | |||
Patent 3 | ||||||||||||
| Experimental [13] | AM1 | PM3 | HF | DFT | |||||||
Freq∙cm−1 | Freq∙cm−1 | Intensity | Freq∙cm−1 | Intensity | Freq∙cm−1 | Intensity | Freq∙cm−1 | Intensity | ||||
N-H | 3300 - 3500 | 3394 | 28.81 | 3373 | 4.36 | 3798 | 3.36 | 3532 | 0.33 | |||
C-Haromatic | 3150 - 3050 | 3242 | 161.49 | 3125 | 116.3 | 3359 | 29.38 | 3195 | 33.91 | |||
C-C | 1400 - 1650 | 1670 | 177.4 | 1431 | 32.96 | 1691 | 179.6 | 1558 | 152.25 | |||
C-N | 1358 - 1130 | 1403 | 6.91 | 1415 | 1.01 | 1380 | 8.25 | 1268 | 7.17 | |||
O-H | 3500 - 3450 | 3482 | 97.55 | 3899 | 23.27 | 4014 | 63.29 | 3648 | 11.78 | |||
Patent 4 | ||||||||||||
| Experimental [13] | AM1 | PM3 | HF | DFT | |||||||
Freq∙cm−1 | Freq∙cm−1 | Intensity | Freq∙cm−1 | Intensity | Freq∙cm−1 | Intensity | Freq∙cm−1 | Intensity | ||||
N-H | 3300 - 3500 | 3459 | 16.73 | 3516 | 7.52 | 3798 | 3.36 | 3532 | 0.33 | |||
C-Haromatic | 3150 - 3050 | 3187 | 91.65 | 31.25 | 116.3 | 3359 | 29.38 | 3195 | 33.91 | |||
C-C | 1400 - 1650 | 1620 | 69.78 | 1431 | 32.96 | 1691 | 179.6 | 1558 | 152.25 | |||
C-N | 1358 - 1130 | 1479 | 12.62 | 1415 | 1.01 | 1380 | 8.25 | 1268 | 7.17 | |||
C-Cl |
| 3482 | 97.55 | 3899 | 23.27 | 4014 | 63.29 | 3648 | 11.78 | |||