Table 4. Experimental and calculated chemical shifts for H16, H9, H5, H11, H3, C7, C6, C4, C2 and C1 .
a and b are the empirical parameters of equation (5); R 2 is the fitting coefficient. The values of a, b and R2 are derived from linear regression by scaling method.
| Experimental | Computed mono | Computed dimer | Computed solvated | |
|---|---|---|---|---|
| Chloroform | ||||
| H16 | 11.17 | 8.63 | 13.44 | 8.71 |
| H9 | 8.37 | 8.55 | 8.67 | 8.67 |
| H5 | 8.35 | 8.46 | 8.63 | 8.60 |
| H11 | 8.31 | 8.32 | 8.49 | 8.50 |
| H3 | 8.27 | 7.73 | 8.47 | 8.29 |
| a | 0.1353 | 1.7139 | 0.0718 | |
| b | 7.1344 | −5.7037 | 7.9152 | |
| R 2 | 0.2304 | 0.9998 | 0.2972 | |
| Acetonitrile | ||||
| C7 | 166.08 | 166.98 | 173.13 | 170.72 |
| C6 | 151.71 | 155.72 | 157.10 | 154.49 |
| C4 | 136.52 | 137.68 | 137.64 | 140.03 |
| C2 | 131.79 | 135.75 | 135.75 | 135.60 |
| C1 | 124.57 | 125.56 | 127.00 | 128.85 |
| a | 0.9954 | 1.1174 | 1.0033 | |
| b | 2.8538 | −12.695 | 3.3344 | |
| R2 | 0.9905 | 0.9952 | 0.9982 | |
| methanol | ||||
| C7 | 166.41 | 168.51 | 173.34 | 173.94 |
| C6 | 150.76 | 166.16 | 157.37 | 154.33 |
| C4 | 136.42 | 148.15 | 137.25 | 140.76 |
| C2 | 130.76 | 145.96 | 136.23 | 135.84 |
| C1 | 123.36 | 135.86 | 127.26 | 129.26 |
| a | 0.7814 | 1.0843 | 1.0307 | |
| b | 42.324 | −7.1764 | 0.9435 | |
| R 2 | 0.9204 | 0.9882 | 0.9935 | |
| DMSO | ||||
| C7 | 175.30 | 167.20 | 173.11 | 173.04 |
| C6 | 159.53 | 154.86 | 157.08 | 153.95 |
| C4 | 145.85 | 138.61 | 137.62 | 142.08 |
| C2 | 140.20 | 135.24 | 135.76 | 135.26 |
| C1 | 133.25 | 127.95 | 127.00 | 128.48 |
| a | 0.9483 | 1.1097 | 1.0458 | |
| b | 1.7562 | −21.26 | −11.177 | |
| R2 | 0.9936 | 0.9908 | 0.9965 | |
| DMF | ||||
| C7 | 166.59 | 170.97 | 175.73 | 170.56 |
| C6 | 151.09 | 155.64 | 155.85 | 153.95 |
| C4 | 137.47 | 137.29 | 137.95 | 142.04 |
| C2 | 131.51 | 135.79 | 136.28 | 135.32 |
| C1 | 124.41 | 127.82 | 127.80 | 128.34 |
| a | 1.0638 | 1.1342 | 0.9909 | |
| b | −1.938 | −14.579 | 5.1279 | |
| R 2 | 0.9884 | 0.9873 | 0.9987 | |