Table 4.
Comparision between experimental and calculated chemical shifts (ppm) of 2c.
| Nuclei | Experimental | B3LYP/6-311G | Diff |
|---|---|---|---|
| C-1 | 150,05 | 159,38 | −9,33 |
| C-2 | 153,10 | 157,97 | −4,87 |
| C-3 | 164,73 | 177,25 | −12,52 |
| C-4 | 136,69 | 143,60 | −6,91 |
| C-5 | 129,59 | 138,49 | −8,90 |
| C-6 | 128,77 | 130,81 | −2,04 |
| C-7 | 147,19 | 159,28 | −12,09 |
| C-8 | 128,77 | 129,87 | −1,10 |
| C-9 | 129,59 | 130,45 | −0,86 |
| C-10 | 31,40 | 36,74 | −5,30 |
| C-11 | 135,03 | 140,48 | −5,45 |
| C-12 | 129,08 | 136,18 | −7,10 |
| C-13 | 124,00 | 134,79 | −10,79 |
| C-14 | 127,17 | 133,93 | −6,76 |
| C-15 | 124,06 | 134,86 | −10,80 |
| C-16 | 129,08 | 137,99 | −8,91 |
| H-17 | 12,01 | 6,88 | 5,13 |
| H-18 | 11,80 | 7,23 | 4,57 |
| H-19 | 8,14 | 8,44 | −0,30 |
| H-20 | 8,40 | 8,56 | −0,16 |
| H-21 | 8,40 | 8,48 | −0,08 |
| H-22 | 8,14 | 7,52 | 0,62 |
| H-23 | 3,89 | 3,93 | −0,04 |
| H-24 | 3,89 | 3,63 | 0,26 |
| H-25 | 7,29 | 7,13 | 0,16 |
| H-26 | 7,29 | 7,33 | −0,04 |
| H-27 | 7,29 | 7,30 | −0,01 |
| H-28 | 7,29 | 7,40 | −0,11 |
| H-29 | 7,29 | 7,42 | −0,13 |