SCHEDULED MAINTENANCE
Binding affinity of pyridines with AmIII/CmIII elucidated by density functional theory calculations†
Chuting
Yang 
*b
and
Haizhu
Yu
*a
*b
and
Haizhu
Yu
*a
Abstract
In recent decades, N-heterocyclic ligands have been extensively used in the separation of lanthanides/actinides, whereas the selective extraction of amercium or curium has been very challenging. Using density functional theory calculations, this study is devoted to the investigation of the binding affinity of a series of modelling pyridine ligands with AmIII and CmIII. The structure–property correlations between the amercium and curium systems and the binding affinity were obtained, and promising strategies for efficient separation of AmIII/CmIII were proposed.
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