Metal–ligand interactions in complexes of cyclen-based ligands with Bi and Ac

Abstract The structural and bonding properties of Bi Ac complexes with cyclen-based chelating ligands have been studied using relativistic DFT calculations in conjunction TZ2P all-electron basis sets. Besides the parent cyclen ligand, study has covered its extensions pyridine-type (L py ), carboxylate (DOTA, DOTPA), picolinate (MeDO2PA) phosphonate (DOTMP) pendant arms. effect ring size probed by increasing it from [12]aneN 4 to [16]aneN . Additional DOTA included H 2 O ligand at 9th coordination site as well p-SCN-Bn substituent (a popular linker targeting vector). focuses on complex stability, nature differences between complexes. metal–ligand interactions analysed Extended Transition State method combined Natural Orbitals Chemical Valence theory Quantum Theory Atoms Molecules models.