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Title: A computational approach to predicting ligand selectivity for the size-based separation of trivalent lanthanides

Abstract

An accurate description of solvation effects for trivalent lanthanide ions is a main stumbling block to the qualitative prediction of selectivity trends along the lanthanide series. In this work, we propose a simple model to describe the differential effect of solvation in the competitive binding of a ligand by lanthanide ions by including weakly co-ordinated counterions in the complexes of more than a +1 charge. The success of the approach to quantitatively reproduce selectivities obtained from aqueous phase complexation studies demonstrates its potential for the design and screening of new ligands for efficient size-based separation.

Authors:
 [1];  [1]
  1. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Org.:
USDOE Office of Nuclear Energy (NE)
OSTI Identifier:
1331079
Alternate Identifier(s):
OSTI ID: 1400760
Grant/Contract Number:
AC05-00OR22725
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
European Journal of Inorganic Chemistry
Additional Journal Information:
Journal Volume: 2016; Journal Issue: 21; Journal ID: ISSN 1434-1948
Publisher:
ChemPubSoc Europe
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

Ivanov, Alexander S., and Bryantsev, Vyacheslav S. A computational approach to predicting ligand selectivity for the size-based separation of trivalent lanthanides. United States: N. p., 2016. Web. doi:10.1002/ejic.201600319.
Ivanov, Alexander S., & Bryantsev, Vyacheslav S. A computational approach to predicting ligand selectivity for the size-based separation of trivalent lanthanides. United States. doi:10.1002/ejic.201600319.
Ivanov, Alexander S., and Bryantsev, Vyacheslav S. Mon . "A computational approach to predicting ligand selectivity for the size-based separation of trivalent lanthanides". United States. doi:10.1002/ejic.201600319. https://www.osti.gov/servlets/purl/1331079.
@article{osti_1331079,
title = {A computational approach to predicting ligand selectivity for the size-based separation of trivalent lanthanides},
author = {Ivanov, Alexander S. and Bryantsev, Vyacheslav S.},
abstractNote = {An accurate description of solvation effects for trivalent lanthanide ions is a main stumbling block to the qualitative prediction of selectivity trends along the lanthanide series. In this work, we propose a simple model to describe the differential effect of solvation in the competitive binding of a ligand by lanthanide ions by including weakly co-ordinated counterions in the complexes of more than a +1 charge. The success of the approach to quantitatively reproduce selectivities obtained from aqueous phase complexation studies demonstrates its potential for the design and screening of new ligands for efficient size-based separation.},
doi = {10.1002/ejic.201600319},
journal = {European Journal of Inorganic Chemistry},
number = 21,
volume = 2016,
place = {United States},
year = {Mon Jun 20 00:00:00 EDT 2016},
month = {Mon Jun 20 00:00:00 EDT 2016}
}

Journal Article:
Free Publicly Available Full Text
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Cited by: 6works
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