Theoretical study of actinide complexes with macropa

The complex formation of actinium (Ac3+) and californium (Cf3+) ions with macropa (a promising ligand for medical applications, e.g. targeted alpha therapy) has been studied by means of DFT calculations. The work is focussed on the structural and bonding properties, the latter on the basis 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.

KOVACS Attila; 

2020-10-29

AMER CHEMICAL SOC

JRC120931

2470-1343 (online),   

https://publications.jrc.ec.europa.eu/repository/handle/JRC120931,   

10.1021/acsomega.0c02873 (online),