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

• Authors: Michael Trumm , Bernd Schimmelpfennig , Andreas Geist
• 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.

Keywords

EN

actinide chemistry; extracting ligands; lanthanide chemistry; quantum chemistry; separation factor

• Publisher: De Gruyter Open
• Journal: Nukleonika
• Year: 2015
• Volume: 60
• Issue: 4
• Pages: 847-851

Dates

published

1 - 12 - 2015

received

18 - 6 - 2015

accepted

21 - 8 - 2015

online

30 - 12 - 2015

Contributors

author

Michael Trumm

• Institut für Nukleare Entsorgung (INE), Karlsruhe Institute of Technology (KIT), Postfach 3640, D-76021 Karlsruhe, Germany, Tel.: [phone]

author

Bernd Schimmelpfennig

• Institut für Nukleare Entsorgung (INE), Karlsruhe Institute of Technology (KIT), Postfach 3640, D-76021 Karlsruhe, Germany, Tel.: [phone]

author

Andreas Geist

• Institut für Nukleare Entsorgung (INE), Karlsruhe Institute of Technology (KIT), Postfach 3640, D-76021 Karlsruhe, Germany, Tel.: [phone]

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Identifiers

DOI

10.1515/nuka-2015-0119