Table 3.
Experimental and predicted 13C-NMR chemical shifts (δ ppm) of stereoisomers 2a and 2b obtained at the B3LYP/6–31+G(d,p) level of theory.
| 2a | 2b | Experimental | |||
|---|---|---|---|---|---|
| Gas | PCM | Gas | PCM | ||
| C1 | 154.2 | 159.2 | 154.4 | 159.2 | 159.11 |
| C2 | 130.6 | 125.1 | 130.1 | 124.8 | 126.28 |
| C3 | 185.2 | 184.6 | 185.3 | 184.7 | 187.76 |
| C4 | 124.1 | 119.7 | 123.9 | 119.4 | 120.94 |
| C5 | 172.2 | 176.6 | 172.0 | 176.7 | 173.88 |
| C6 | 32.6 | 33.2 | 31.8 | 32.3 | 31.9 |
| C7 | 35.3 | 36.0 | 34.5 | 35.2 | 33.7 |
| C8 | 32.2 | 33.2 | 31.5 | 32.6 | 31.2 |
| C9 | 60.9 | 58.5 | 59.8 | 57.6 | 55.6 |
| C10 | 46.5 | 49.6 | 45.5 | 48.8 | 44.2 |
| C11 | 75.0 | 74.4 | 74.5 | 73.9 | 69.9 |
| C12 | 36.9 | 39.9 | 37.6 | 41.2 | 47.3 |
| C13 | 51.4 | 50.8 | 52.1 | 51.2 | 46.9 |
| C14 | 52.3 | 51.6 | 51.8 | 51.1 | 56.9 |
| C15 | 23.4 | 24.3 | 23.2 | 24.1 | 23.9 |
| C16 | 32.0 | 31.0 | 37.3 | 35.9 | 35.2 |
| C17 | 88.2 | 86.7 | 86.4 | 85.3 | 84.94 |
| C18 | 14.9 | 16.0 | 12.9 | 14.1 | 16.42 |
| C19 | 20.9 | 19.7 | 20.0 | 18.7 | 21.3 |
| C20 | 72.3 | 71.6 | 76.9 | 75.8 | 75.02 |
| C21 | 65.3 | 64.6 | 64.7 | 63.9 | 63.98 |