223Ra-radiolabeling: predicting stability using molecular modelling

Tailoring an efficient computational methodology for studying ligand interactions with heavy radiometals in solution: the case of radium

“…Before experimental results are reported, the equilibrium constant was determined for the metal exchange reaction (8) using the ωB97X, M08-HX and MN15 functionals: 26 Ra(macropa) + Ba 2+ → Ba(macropa) + Ra 2+ Although macropa showed a tendency for binding to large over small ions, which was confirmed for alkaline-earth ions up to barium, 65 the results for radium establish a divergence for the larger ions. Indeed, the affinity of deprotonated macropa 2− for Ra 2+ was determined significantly weaker than that for Ba 2+ .…”

“…Indeed, the affinity of deprotonated macropa 2− for Ra 2+ was determined significantly weaker than that for Ba 2+ . 26 The calculated values of the equilibrium constant, with n varied by up to 3, are presented in Table 10. According to the number of water molecules used to cluster the Ra( ii ) and Ba( ii ) complexes, the mean value of log K exc varies between 0.9 and 2.1, i.e.…”

“…Before experimental results are reported, the equilibrium constant was determined for the metal exchange reaction (8) using the oB97X, M08-HX and MN15 functionals: 26 Ra(macropa) + Ba 2+ -Ba(macropa) + Ra 2+…”

“…This work goes beyond the few previous theoretical investigations of the chemistry of Ra. [23][24][25][26][27] It presents an approach for tailoring a relativistic-quantum-mechanical-based low-cost methodology that allows for the accurate study of its coordination chemistry, which is generalizable to any other metallic radioelements.…”