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Journal
2015 | 60 | 4 | 847-851
Article title

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

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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.
Publisher
Journal
Year
Volume
60
Issue
4
Pages
847-851
Physical description
Dates
published
1 - 12 - 2015
received
18 - 6 - 2015
accepted
21 - 8 - 2015
online
30 - 12 - 2015
References
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Document Type
Publication order reference
YADDA identifier
bwmeta1.element.-psjd-doi-10_1515_nuka-2015-0119
Identifiers
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