Table 5.
The Relative Free Energies (kJ·mol−1) at 298 K of DFT-Optimized Conformations for Lu3+ and La3+ Complexes Formed with OxyMepa and Oxyaapa. The Enantiomeric Pair with the Lowest Calculated Energy of Each Complex is Referenced as Zero.
| ΔG(Lu-OxyMepa) | ΔG(Lu-Oxyaapa) | ΔG(La-OxyMepa, q = 1) | ΔG(La-OxyMepa, q = 2) | ΔG(La-Oxyaapa) | ||
|---|---|---|---|---|---|---|
| anti conformations | N1SN2S(λλ) / N1RN2R(δδ) | +34.7 | +17.4 | +17.0 | --b | +21.2 |
| N1SN2S(λδ) / N1RN2R(δλ) | +6.2 | 0a | +0.5 | +11.3 | +19.8 | |
| N1SN2S(δλ) / N1RN2R(λδ) | +40.9 | +7.0 | +15.8 | +7.8 | +10.0 | |
| N1SN2S(δδ) / N1RN2R(λλ) | +27.3 | +7.2 | 0 | +12.0 | +21.6 | |
| syn confromations | N1SN2R(λλ) / N1RN2S(δδ) | +19.8 | +20.9 | +14.3 | +8.8 | +8.0 |
| N1SN2R(λδ) / N1RN2S(δλ) | +35.0 | +23.0 | +14.8 | +16.3 | +12.5 | |
| N1SN2R(δλ) / N1RN2S(λδ) | 0a | +9.1 | +5.5 | --b | 0 | |
| N1SN2R(δδ) / N1RN2S(λλ) | +22.5 | +22.0 | +10.4 | 0 | +13.9 |
a
The conformation found in the crystal structure.
b
One inner-sphere water molecule moved to the outer-sphere during the optimization.