Table 3. Experimental and calculated 13C SS-NMR chemical shifts (p.p.m.).
Deviations compared to the experimental values are indicated in parentheses. All calculations are based on optimized structures at 1200 eV (as described in the text) and are carried out at 1200 eV.
| Experimentala | (I) | (II) | Average (I) | Average (II) | |||||
|---|---|---|---|---|---|---|---|---|---|
| C1 | 14.0 | 11.8 | (−2.2) | 11.8 | (−2.2) | 13.2 | (−0.8) | 10.9 | (−3.1) |
| C2 | 23.5 | 19.4 | (−4.1) | 20.9 | (−2.6) | 20.6 | (−2.9) | 22.1 | (−1.4) |
| C3 | 165.7 | 176.4 | (10.7) | 168.2 | (2.5) | 165.4 | (−0.3) | 161.4 | (−4.3) |
| C4 | 161.9 | 165.4 | (3.5) | 163.1 | (1.2) | 159.3 | (−2.6) | 162.6 | (0.7) |
| C5 | 138.9 | 138.9 | (0.0) | 140.3 | (1.4) | 140.4 | (1.5) | 140.6 | (1.7) |
| C6 | 127.6 | 125.5 | (−2.1) | 128.1 | (–0.2)b | 126.2 | (−1.4) | 128.4 | (0.8) |
| C7 | 130.5 | 128.7 | (−1.8) | 131.6 | (1.1) | 132.5 | (2.0) | 132.0 | (1.5) |
| C8 | 145.0 | 147.4 | (2.4) | 147.1 | (2.1) | 148.9 | (3.9) | 148.2 | (3.2) |
| C9 | 132.0 | 131.5 | (−0.5) | 133.3 | (1.3) | 136.6 | (4.6) | 135.0 | (3.0) |
| C10 | 128.3 | 125.9 | (−2.4) | 126.7 | (−0.9)b | 126.9 | (−1.4) | 128.5 | (0.2) |
| C11 | 21.3 | 17.8 | (−3.5) | 17.9 | (−3.4) | 18.9 | (−2.4) | 19.3 | (−2.0) |
| MAD | 3.0 | 1.7 | 2.2 | 2.0 | |||||
| RMSD | 4.0 | 1.9 | 2.5 | 2.3 | |||||
Notes: (a) experimental values and resonance assignments from Hangan et al. (2010 ▶); (b) the assignments of the topologically equivalent atoms C6 and C10 are exchanged: C6 is matched to the experimental value of C10, and vice versa (see main text).