Table 7.
Observed and calculated13C chemical shifts (δ in ppm) for the three species of tacrine in aqueous solutions by using the 6-311G* method.
| H atom | B3LYP/6–311* Methoda |
Expb | |||
|---|---|---|---|---|---|
| Free base | Form I Cation | Form I Hydrochloride | Form III Hydrochloride | ||
| 3-C | 25.2 | 41.2 | 23.4 | 23.7 | 22 |
| 4-C | 25.2 | 40.7 | 23.5 | 25.7 | 24 |
| 5-C | 25.3 | 40.5 | 22.9 | 23.1 | 22 |
| 6-C | 113.8 | 131.1 | 112.5 | 114.2 | 112 |
| 7-C | 37.0 | 48.7 | 30.3 | 31.1 | 30 |
| 8-C | 163.9 | 174.6 | 157.7 | 156.1 | 154 |
| 9-C | 152.9 | 174.9 | 156.6 | 157.8 | 158 |
| 10-C | 120.3 | 135.2 | 117.4 | 117.9 | 115 |
| 11-C | 151.0 | 158.0 | 141.7 | 140.6 | 138 |
| 12-C | 123.2 | 142.8 | 124.7 | 125.3 | 124 |
| 13-C | 132.3 | 139.8 | 122.4 | 121.8 | 120 |
| 14-C | 126.2 | 147.8 | 129.4 | 129.7 | 128 |
| 15-C | 131.6 | 155.7 | 136.9 | 137.7 | 138 |
| RMSDa | 6.7 | 19.0 | 1.9 | 1.8 | |
a
This work GIAO/B3LYP/6-311G* Ref. to TMS.
b
From Ref [45].