Table 3.
Isotropic 89Y nuclear shielding values (σiso), diamagnetic (σd) and paramagnetic (σp) contributions to σiso and 89Y NMR shifts calculated in aqueous solution (COSMO) at the TPSSh/DKH2/TZVP level.
| Y3+ complex | σiso | σd | σp | δcalc |
|---|---|---|---|---|
| [Y(DOTA)(H2O)]- (1) | 2843.6 | 4469.5 | -1625.8 | 96.4 |
| [Y(DOTAM)(H2O)]3+ (2) | 2827.6 | 4464.8 | -1637.6 | 112.4 |
| [Y(DO3A)(H2O)2] (3) | 2836.6 | 4464.9 | -1628.3 | 103.4 |
| [Y(P2C14Et4)]3+ (4) | 2899.6 | 4521.6 | -1622.0 | 40.4 |
| [Y(Me2DO2PA)]+ (10) | 2727.2 | 4461.4 | -1734.2 | 212.8 |
| [Y(CB-TE2PA)]+ (11) | 2729.9 | 4494.0 | -1764.2 | 210.1 |
| [Y(BP18C6)]+ (12) | 2977.3 | 4547.7 | -1570.4 | -37.3 |
| [Y(TTHA)]3- (13) | 2871.1 | 4489.1 | -1618.0 | 68.9 |
| [Y(IMDA)3]3- (14) | 2852.3 | 4378.4 | -1526.1 | 87.7 |
| [Y(DTPA)(H2O)]2- (15) | 2894.9 | 4446.1 | -1551.2 | 45.1 |
| [Y(EDTA)(H2O)2]- (16) | 2820.6 | 4386.6 | -1565.9 | 119.4 |
| [Y(DCTA)(H2O)2]- (17) | 2810.8 | 4440.9 | -16300 | 129.2 |
| [Y(DPTA)(H2O)2]- (19) | 2810.9 | 4407.4 | -1596.5 | 129.1 |
| [Y(EGTA)(H2O)]- (20) | 2898.0 | 4437.5 | -1539.5 | 42.0 |
| [Y(HIDA)2]- (21) | 2882.8 | 4406.6 | -1523.8 | 57.2 |
| [Y(H2O)8]3+ (26) | 2940.0 | 4060.5 | -1120.6 | 0.0 |