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MAS NMR Experimental and DFT Calculated 19F Isotropic Chemical Shifts for Mefloquine
| Crystallographically inequivalent molecules | Functional group | δiso (ppm) MAS NMR | δiso (ppm) DFT |
|---|---|---|---|
|
| |||
| a | 2CF3 | 8.8 | 7.4 |
| a | 8CF3 | 15.6 | 15.5 |
| b | 2CF3 | 8.2 | 1.5 |
| b | 8CF3 | 16.1 | 16.1 |
| c | 2CF3 | 8.6 | 1.6 |
| c | 8CF3 | 15.8 | 14.9 |
