Metal-Ligand Interactions in Scandium Complexes with Radiopharmaceutical Applications.

ABSTRACT: 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

SUBMITTER: Kovacs A 

PROVIDER: S-EPMC10731654 | biostudies-literature | 2023 Dec

REPOSITORIES: biostudies-literature