Metal-ligand bonding in bispidine chelate complexes for radiopharmaceutical applications

Abstract The complexes of selected radionuclides relevant for nuclear medicine (In III , Bi Lu Ac and in addition La comparative purposes) with the octadentate (6,6?-((9-hydroxy-1,5-bis(methoxycarbonyl)-2,4-di(pyridin-2-yl)-3,7-diazabicyclo[3.3.1]nonane-3,7-diyl)bis(methylene))dipicolinic acid) ligand, H 2 bispa have been studied by density functional theory calculations modelling both isolated aqueous solution conditions. properties focus are encapsulation efficiency ligand different-size metals (M), differences bonding various M ions analysed using Bader’s atoms molecules possibility characteristics nona- decacoordination O ligands. computed results confirmed strong steric effects case In complex excluding higher than octacoordination. depend strongly on interplay sizes electronic structures ions. computations support high stability solution, where also solvation energies (as dissociation products) play a significant role.