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Czasopismo
2015 | 60 | 4 | 847-851
Tytuł artykułu

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

Treść / Zawartość
Warianty tytułu
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.
Wydawca

Czasopismo
Rocznik
Tom
60
Numer
4
Strony
847-851
Opis fizyczny
Daty
wydano
2015-12-01
otrzymano
2015-06-18
zaakceptowano
2015-08-21
online
2015-12-30
Twórcy
  • Institut für Nukleare Entsorgung (INE), Karlsruhe Institute of Technology (KIT), Postfach 3640, D-76021 Karlsruhe, Germany, Tel.: +49(0)721 6082 3486, Michael.Trumm@kit.edu
  • 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
Bibliografia
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Typ dokumentu
Bibliografia
Identyfikatory
Identyfikator YADDA
bwmeta1.element.-psjd-doi-10_1515_nuka-2015-0119
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