Metal-Ligand Interactions in Scandium Complexes with Radiopharmaceutical Applications.

The radioisotopes of scandium (43Sc, 44Sc, and 47Sc) are potential candidates for use in imaging and therapy both separately and as elementally matched pairs for radiotheranostics. In the present study the bonding interactions of Sc3+ with 18 hepta- to decadentate ligands are compared using density functional theory (DFT) calculations. The bonding analysis is based on the natural bond orbital (NBO) model. The main contributions to the bonding were assessed using natural energy decomposition analysis (NEDA). Most of the ligands have anionic character (charges from 2- to 8-); thus the electrical term determines the major differences in the interaction energies. However, interesting features were found in the covalent contributions manifested by the ligand → Sc3+ charge transfer (CT) interactions. Significant differences could be observed in the energetic contributions of the N and O donors to the total CT.