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

• Autorzy: Trumm M. , Schimmelpfennig B. , Geist A.

Identyfikatory

DOI

10.1515/nuka-2015-0119

• Konferencja: International Workshop “Towards safe and optimized separation processes, a challenge for nuclear scientists” (FP7 European Collaborative Project SACSESS) (22-24.04.2015 ; Warsaw, Poland)
• Języki publikacji: EN

Abstrakty

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.

Słowa kluczowe

EN

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

• Wydawca: Institute of Nuclear Chemistry and Technology
• Czasopismo: Nukleonika
• Rocznik: 2015
• Tom: Vol. 60, No. 4, part 2
• Strony: 847--851
• Opis fizyczny: Bibliogr. 35 poz., rys.

Twórcy

autor

Trumm M.

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

autor

Schimmelpfennig B.

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

autor

Geist A.

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

Bibliografia

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