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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 (Ac 3+ , La 3+ ) and smaller (Lu 3+ ) ions, respectively. At the molecular level, the coordination of H 2 O is the most favourable to the largest Ac 3+  while only slightly less to La 3+ . 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 H 2 O coordination. Aqueous solution environment decreases considerably the energy gain of H 2 O coordination at the 11th coordination site.

H2O coordination in macropa complexes of f elements (Ac, La, Lu): feasibility of the 11th coordination site