Table 7.
Comparision between experimental and calculated chemical shifts (ppm) of 2f.
| Nuclei | Experimental | B3LYP/6-311G | Diff |
|---|---|---|---|
| C-1 | 150,25 | 160,11 | −9,86 |
| C-2 | 153,40 | 158,42 | −5,02 |
| C-3 | 164,80 | 180,64 | −15,84 |
| C-4 | 136,40 | 145,42 | −9,02 |
| C-5 | 129,46 | 137,88 | −8,42 |
| C-6 | 124,30 | 130,48 | −6,18 |
| C-7 | 146,10 | 159,42 | −13,32 |
| C-8 | 124,30 | 130,13 | −5,83 |
| C-9 | 129,46 | 133,65 | −4,19 |
| C-10 | 131,90 | 133,46 | −1,56 |
| C-11 | 129,24 | 135,55 | −6,31 |
| C-12 | 126,91 | 134,59 | −7,68 |
| C-13 | 131,10 | 137,45 | −6,35 |
| C-14 | 126,91 | 134,92 | −8,01 |
| C-15 | 129,24 | 136,19 | −6,95 |
| H-17 | 12,48 | 7,28 | 5,20 |
| H-18 | 12,19 | 6,78 | 5,41 |
| H-19 | 8,21 | 8,27 | −0,06 |
| H-20 | 8,44 | 8,53 | −0,09 |
| H-21 | 8,44 | 8,51 | −0,07 |
| H-22 | 8,21 | 8,01 | 0,20 |
| H-23 | 7,88 | 8,04 | −0,16 |
| H-24 | 7,53 | 7,44 | 0,09 |
| H-25 | 7,62 | 7,50 | 0,12 |
| H-26 | 7,57 | 7,46 | 0,11 |
| H-27 | 7,80 | 7,76 | 0,04 |