H2O coordination in macropa complexes of f elements (Ac, La, Lu): feasibility of the 11th coordination site.
The feasibility of an additional ligand coordination at the 11th coordination site of actinium, lanthanum and lutetium ions in 10-fold coordinated macropa complexes has been studied by means of density functional theory calculations. The study covered the two main macropa conformers, Δ(δλδ)(δλδ) and Δ(λδλ)(λδλ), favoured by larger (Ac3+, La3+) and smaller (Lu3+) ions, respectively. At the molecular level, the coordination of H2O is the most favourable to the largest Ac3+, while only slightly less to La3+. Protonation of the picoline arms enhances the coordination by shifting the metal ion closer to the open site of the ligand. The choice of macropa conformer has only a slight influence on the strength and bonding properties of the H2O coordination. Aqueous solution environment decreases considerably the energy gain of H2O coordination at the 11th coordination site.
KOVACS Attila;
VARGA Zoltán;
2021-04-27
SPRINGER/PLENUM PUBLISHERS
JRC122423
1040-0400 (online),
https://link.springer.com/article/10.1007%2Fs11224-020-01717-3,
https://publications.jrc.ec.europa.eu/repository/handle/JRC122423,
10.1007/s11224-020-01717-3 (online),
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