H2O coordination in macropa complexes of f elements (Ac, La, Lu): feasibility of the 11th coordination site
Open Access
- 29 January 2021
- journal article
- research article
- Published by Springer Science and Business Media LLC in Structural Chemistry
- Vol. 32 (2), 643-653
- https://doi.org/10.1007/s11224-020-01717-3
Abstract
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.Keywords
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