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2015 | 60 | 4 | 847-851
Tytuł artykułu

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

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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 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.

Opis fizyczny
  • 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
  • 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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