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

Trumm, Michael 1; Schimmelpfennig, Bernd 1; Geist, Andreas ORCID iD icon 1
1 Institut für Nukleare Entsorgung (INE), Karlsruher Institut für Technologie (KIT)


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.

Volltext §
DOI: 10.5445/IR/110103380
DOI: 10.1515/nuka-2015-0119
Zitationen: 10
Zitationen: 10
Cover der Publikation
Zugehörige Institution(en) am KIT Institut für Nukleare Entsorgung (INE)
Publikationstyp Zeitschriftenaufsatz
Publikationsjahr 2015
Sprache Englisch
Identifikator ISSN: 0029-5922, 1508-5791
KITopen-ID: 110103380
HGF-Programm 32.01.01 (POF III, LK 01) Grundl. Unters. - Geochemie v. Actiniden
Erschienen in Nukleonika
Verlag Inst. of Nuclear Chemistry and Technology
Band 60
Heft 4
Seiten 847-851
Schlagwörter actinide chemistry, extracting ligands, lanthanide chemistry, quantum chemistry, separation factor
Nachgewiesen in Dimensions
Web of Science
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