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Journal

2015 | 60 | 4 | 847-851

Article title

Structure and separation quality of various N- and O-donor ligands from quantum-chemical calculations

Content

Title variants

Languages of publication

EN

Abstracts

EN
Although BTP (2,6-di(1,2,4-triazin-3-yl)pyridine) has been proven to be a highly effective N-donor ligand for the selective An(III)/Ln(III) separation, the origin of its selectivity is still under discussion. We present in this paper quantum-chemical calculations at the density functional theory (DFT) and MP2 level which highlight the role of the aquo ions in the separation process. Furthermore these data will be the reference for future force-field development to investigate the differences in An(III) complexation reactions compared to their Ln(III) counterparts.

Publisher

Journal

Year

Volume

60

Issue

4

Pages

847-851

Physical description

Dates

published
1 - 12 - 2015
received
18 - 6 - 2015
accepted
21 - 8 - 2015
online
30 - 12 - 2015

Contributors

author
  • Institut für Nukleare Entsorgung (INE), Karlsruhe Institute of Technology (KIT), Postfach 3640, D-76021 Karlsruhe, Germany, Tel.: +49(0)721 6082 3486
  • Institut für Nukleare Entsorgung (INE), Karlsruhe Institute of Technology (KIT), Postfach 3640, D-76021 Karlsruhe, Germany, Tel.: +49(0)721 6082 3486
author
  • Institut für Nukleare Entsorgung (INE), Karlsruhe Institute of Technology (KIT), Postfach 3640, D-76021 Karlsruhe, Germany, Tel.: +49(0)721 6082 3486

References

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Document Type

Publication order reference

Identifiers

YADDA identifier

bwmeta1.element.-psjd-doi-10_1515_nuka-2015-0119
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