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Issue 5, 2019
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Binding affinity of pyridines with AmIII/CmIII elucidated by density functional theory calculations

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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.

Graphical abstract: Binding affinity of pyridines with AmIII/CmIII elucidated by density functional theory calculations

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Publication details

The article was received on 26 Nov 2018, accepted on 19 Dec 2018 and first published on 20 Dec 2018


Article type: Paper
DOI: 10.1039/C8DT04669G
Dalton Trans., 2019,48, 1613-1623

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    Binding affinity of pyridines with AmIII/CmIII elucidated by density functional theory calculations

    J. Yu, J. Ma, C. Yang and H. Yu, Dalton Trans., 2019, 48, 1613
    DOI: 10.1039/C8DT04669G

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