Theoretical Study of Actinide Complexes with Macropa
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Updated: Dec 3, 2025

Thermochemical Studies of NiII and ZnII Ternary Complexes Using Ion Mobility-Mass Spectrometry
Published on: June 8, 2022
1Joint Research Centre, European Commission, Postfach 2340, D-76125 Karlsruhe, Germany.
Abstract:
The complex formation of actinium (Ac3+) and californium (Cf3+) ions with macropa (a promising ligand for medical applications, e.g., in targeted α therapy) has been studied by means of density functional theory (DFT) calculations. This work is focused on the structural and bonding properties, the latter on the basis of charge transfer data and topological properties of the electron density distribution. The effect of water solvent on the energetics has been investigated using the SMD model. A comparative analysis with the related properties of two representative lanthanide (La, Lu) complexes has been performed.
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