Theoretical insights into the separation of Am(III) over Eu(III) with PhenBHPPA

Dalton Transactions : an International Journal of Inorganic Chemistry
Han WuWei-Qun Shi

Abstract

Due to the similar chemical properties of actinides An(iii) and lanthanides Ln(iii), their separation in spent nuclear fuel reprocessing is extremely challenging. A 1,10-phenanthroline dipicolinamide-based ligand (PhenBHPPA) has been identified to possess a selectivity for Am(iii) over Eu(iii) and could potentially be used for group actinide extraction. In this study, quasi-relativistic density functional theoretical calculations have been used to disclose the interaction mechanisms of Am(iii) and Eu(iii) complexes with PhenBHPPA. The electronic structures, bonding nature, QTAIM (Quantum Theory of Atoms in Molecules) analyses and thermodynamic behaviors of the Am(iii) and Eu(iii) complexes with PhenBHPPA have been explored in detail. According to the Wiberg bond indices (WBIs) and QTAIM analyses, interactions between the ligand and metal cations (Am(iii) and Eu(iii)) exhibit a weakly covalent character. Thermodynamic analyses show that the charged complexes [ML(NO3)2](+) appear to be the most stable species in the complexation processes. Moreover, it is more energetically favorable for PhenBHPPA to bind to Am(iii) compared to Eu(iii). Our study could render new insights into understanding the selectivity of the ligand towards m...Continue Reading

References

Feb 16, 2006·Journal of the American Chemical Society·Laurence PetitCarlo Adamo
Feb 1, 2007·Chemical Society Reviews·Henk H DamWillem Verboom
Apr 13, 2010·Dalton Transactions : an International Journal of Inorganic Chemistry·Nidhu L BanikMelissa A Denecke
Jul 27, 2010·Chemistry : a European Journal·Polly L ArnoldRobert P Tooze
Oct 19, 2010·Inorganic Chemistry·Xiaoyan CaoMichael Dolg
Jul 21, 2011·Journal of the American Chemical Society·Frank W LewisJean-Pierre Simonin
Sep 29, 2011·Physical Chemistry Chemical Physics : PCCP·Antonio PrestianniCarlo Adamo
Dec 3, 2011·Inorganic Chemistry·Michael SteppertClemens Walther
Dec 14, 2011·Journal of Computational Chemistry·Tian Lu, Feiwu Chen
Oct 25, 2012·Chemical Society Reviews·Robert D Hancock
Dec 12, 2012·Dalton Transactions : an International Journal of Inorganic Chemistry·Lindsay E RoyLeigh R Martin
Oct 22, 2013·The Journal of Physical Chemistry. a·Carter W AbneyWenbin Lin
Feb 1, 2014·Angewandte Chemie·Benedikt NiepötterDietmar Stalke
Apr 29, 2014·Dalton Transactions : an International Journal of Inorganic Chemistry·Cong-Zhi WangWei-Qun Shi
Sep 4, 2014·Inorganic Chemistry·Qun-Yan WuWei-Qun Shi

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Citations

Jun 1, 2016·Dalton Transactions : an International Journal of Inorganic Chemistry·Justyna FlorekFreddy Kleitz
Aug 3, 2017·Dalton Transactions : an International Journal of Inorganic Chemistry·H V LavrovYu A Ustynyuk
Mar 7, 2020·Dalton Transactions : an International Journal of Inorganic Chemistry·Cui WangWei-Qun Shi
Apr 27, 2017·Dalton Transactions : an International Journal of Inorganic Chemistry·Holm PetzoldDieter Schaarschmidt
Sep 25, 2021·Dalton Transactions : an International Journal of Inorganic Chemistry·Junfeng QianJian Lin

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