Benzoazacrown compound: a highly effective chelator for therapeutic bismuth radioisotopes.

A new benzoazacrown ligand HBATA was synthesized and its complexation ability towards bismuth cations was evaluated. Binding of cation occurs at room temperature in a few minutes and formed complex exhibits the same level of inertness as highly stable complex with the well-known in biologically relevant and challenging media under conditions.

Predictive Models for HOMO and LUMO Energies of N-Donor Heterocycles as Ligands for Lanthanides Separation.

Quantum chemical calculations combined with QSPR methodology reveal challenging perspectives for the solution of a number of fundamental and applied problems. In this work, we performed the PM7 and DFT calculations and QSPR modeling of HOMO and LUMO energies for polydentate N-heterocyclic ligands promising for the extraction separation of lanthanides because these values are related to the ligands selectivity in the respect to the target cations. Data for QSPR modeling comprised the PM7 calculated HOMO and LUMO energies of N-donor heterocycles, including several types of both known and virtual undescribed polydentate ligands.