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Unusual Complexation Behaviors of R-BTPs with Water Molecule and Pd(II) Caused by Electronic Modulation of Substituents on BTP Backbone: New Insights Into Palladium Separation Under the Framework of Minor Actinides Partitioning

Abstract

2,6-Bis(5,6-dialkyl-1,2,4-triazin-3-yl)-pyridine (R-BTP) is one of the most promising classes of soft N-donor ligands for minor trivalent actinides (like Am(III), Cm(III) ) separation, but its complexation behavior with interfering element Pd(II) is still unknown. The substituents (R-) effect on the modulation of R-BTP’s complexation with Pd(II) were studied by single crystal diffractometry, 1H NMR spectroscopy, ESI-MS and density functional theory (DFT) calculation methods. The formation of both 1:1 and 2:1 complexes of R-BTP with Pd(II) were firstly identified and their electronic and geometric structures were determined. It has been found that modification of R-BTP skeleton with substituents (R-) changing from methyl (C1) to s-butyl (C4) leads to two different coordination models with water. The structure of 2:1 R-BTP/Pd(II) complexes is determined to be the unusual paramagnetic distorted six-coordinate compounds. However, the 1:1 species was found as a typical square-planar geometry. The extraction properties of Pd(II) and other fission or corrosion products by four R-BTPs were studied. This work can help to further understand the complexation behavior of Pd(II) with R-BTP, which provides theoretical insights for minor actinides and Pd(II) partitioning from high level active waste (HLW) using R-BTP type ligands.

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Publication details

The article was received on 20 Jan 2019, accepted on 07 May 2019 and first published on 08 May 2019


Article type: Paper
DOI: 10.1039/C9NJ00343F
New J. Chem., 2019, Accepted Manuscript

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    Unusual Complexation Behaviors of R-BTPs with Water Molecule and Pd(II) Caused by Electronic Modulation of Substituents on BTP Backbone: New Insights Into Palladium Separation Under the Framework of Minor Actinides Partitioning

    L. Xu, A. Zhang, N. Pu, Y. Lu, H. Yang, Z. Liu and Y. Ji, New J. Chem., 2019, Accepted Manuscript , DOI: 10.1039/C9NJ00343F

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