Quantum chemical modelling of extraction separation of minor actinides and lanthanides: the state of the art

The review deals with the results of theoretical modelling of the structures and properties of actinide and lanthanide complexes with donor organic ligands used as selective extractants for separation of these elements in liquid high-level waste processing in the nuclear fuel cycle. The advantages and drawbacks of various types of ligands are discussed, including phosphinodithioic acids, tri- and polydentate ligands with O-donor centres, ligands based on N-heterocycles with softer N-donor centres and amides of N-heterocyclic carboxylic acids, which contain both types of donor atoms. A critical analysis of the potential of modern quantum chemistry methods in establishing structure extraction behaviour relationships for various types of ligands is presented.