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Issue 42, 2018
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Computational chemical analysis of Eu(III) and Am(III) complexes with pnictogen-donor ligands using DFT calculations

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Abstract

We demonstrated density functional calculations of Eu(III) and Am(III) complexes with pnictogen-donor (X) ligands, (CH3)2X–CH2–CH2–X(CH3)2 (X = N, P, As and Sb). We investigated the optimized structures of the complexes and the Gibbs energy differences in the complex formation reactions. The results indicated that the N- and P-donor ligands exhibit Am(III) ion selectivity over Eu(III) ions; especially, the P-donor ligand showed the highest selectivity. The tendency of the Am(III)/Eu(III) selectivity by the pnictogen-donor ligands was found to be comparable to that of the soft acid classification in the hard and soft acids and bases rule. Mulliken's spin population analysis indicated that the bonding properties between the metal ion and the pnictogen atoms correlated with the Am(III)/Eu(III) selectivity. In particular, the participation of f-orbital electrons of the metal ion in the covalency was indicated to play an important role in the selectivity.

Graphical abstract: Computational chemical analysis of Eu(iii) and Am(iii) complexes with pnictogen-donor ligands using DFT calculations

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Publication details

The article was received on 16 May 2018, accepted on 14 Aug 2018 and first published on 18 Aug 2018


Article type: Paper
DOI: 10.1039/C8DT01973H
Citation: Dalton Trans., 2018,47, 14924-14931
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    Computational chemical analysis of Eu(III) and Am(III) complexes with pnictogen-donor ligands using DFT calculations

    T. Kimura, M. Kaneko, M. Watanabe, S. Miyashita and S. Nakashima, Dalton Trans., 2018, 47, 14924
    DOI: 10.1039/C8DT01973H

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