<abstract xmlns="http://www.w3.org/1999/xhtml"><p> 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.</p></abstract>

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.

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

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

Nukleonika

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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...

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

Published Online: Dec 30, 2015

Page range: 847 - 851

Received: Jun 18, 2015

Accepted: Aug 21, 2015

DOI: https://doi.org/10.1515/nuka-2015-0119

Keywords
actinide chemistry, extracting ligands, lanthanide chemistry, quantum chemistry, separation factor

© by Michael Trumm

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 License.

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

Published Online: Dec 30, 2015

Page range: 847 - 851

Received: Jun 18, 2015

Accepted: Aug 21, 2015

DOI: https://doi.org/10.1515/nuka-2015-0119

Keywordsactinide chemistry, extracting ligands, lanthanide chemistry, quantum chemistry, separation factor

© by Michael Trumm

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 License.

Keywords
actinide chemistry, extracting ligands, lanthanide chemistry, quantum chemistry, separation factor