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Density functional theory was used to study the coordination of Cm 3+  and Ce 4+  with pridine (Py), water (H 2 O) and chloride anion (Cl − ). The competitive coordination of Cl −  and Py was investigated to simulate the ligand exchange between Cl −  and Py at high concentration of hydrochloric acid (HCl), where Cm 3+  and Ce 4+  may exist in the form of [CmCl 6 ] 3−  and [CeCl 6 ] 2− , while that of water and Py to simulate the process at low concentration or without the presence of Cl − .

A density functional theory study of the competitive complexation of pyridine against H 2 O and Cl −− to Cm 3+ and Ce 4+