<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

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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

Publié en ligne: 30 déc. 2015

Pages: 847 - 851

Reçu: 18 juin 2015

Accepté: 21 août 2015

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

Mots clés
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

Publié en ligne: 30 déc. 2015

Pages: 847 - 851

Reçu: 18 juin 2015

Accepté: 21 août 2015

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

Mots clésactinide 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.

Mots clés
actinide chemistry, extracting ligands, lanthanide chemistry, quantum chemistry, separation factor