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Calculated impact of the modulation of the 1,2-HOPO ring on the log Ka of ligands and ZrL4 complex stability ΔG and ΔH in the reaction field of water at 298.15 K (calculated structure of complexes available in Figures S5, S6 and S7).
|
|
|
|
|---|---|---|---|
|
|
|||
| log Ka(calc) | 5.8 | 5.8 | 4.5 |
| ΔGZrL4(kcal/mol) | −72.9 | −78.1 | −88.4 |
| ΔHZrL4(kcal/mol) | −82.3 | −91.7 | −99.0 |
