- Tytuł:
- Structure and separation quality of various N- and O-donor ligands from quantum-chemical calculations
- Autorzy:
-
Trumm, M.
Schimmelpfennig, B.
Geist, A. - Powiązania:
- https://bibliotekanauki.pl/articles/148110.pdf
- Data publikacji:
- 2015
- Wydawca:
- Instytut Chemii i Techniki Jądrowej
- Tematy:
-
actinide chemistry
extracting ligands
lanthanide chemistry
quantum chemistry
separation factor - Opis:
- 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.
- Źródło:
-
Nukleonika; 2015, 60, No. 4, part 2; 847-851
0029-5922
1508-5791 - Pojawia się w:
- Nukleonika
- Dostawca treści:
- Biblioteka Nauki
Artykuł