NDLI: Theoretical prediction of Am(III)/Eu(III) selectivity to aid the design of actinide-lanthanide separation agents

Content Provider	World Health Organization (WHO)-Global Index Medicus
Author	Bryantsev, Vyacheslav S. Hay, Benjamin P.
Description	Author Affiliation: Bryantsev VS ( Oak Ridge National Laboratory, Chemical Sciences Division, 1 Bethel Valley Rd., Oak Ridge, Tennessee, 37831-6119 USA. bryantsevv@ornl.gov.)
Abstract	Selective extraction of minor actinides from lanthanides is a critical step in the reduction of radiotoxicity of spent nuclear fuels. However, the design of suitable ligands for separating chemically similar 4f- and 5f-block trivalent metal ions poses a significant challenge. First-principles calculations should play an important role in the design of new separation agents, but their ability to predict metal ion selectivity has not been systematically evaluated. In this work, we examine the ability of several density functional theory methods to predict selectivity of Am(III) and Eu(III) with oxygen, mixed oxygen–nitrogen, and sulfur donor ligands. The results establish a computational method capable of predicting the correct order of selectivities obtained from liquid–liquid extraction and aqueous phase complexation studies. To allow reasonably accurate predictions, it was critical to employ sufficiently flexible basis sets and provide proper account of solvation effects. The approach is utilized to estimate the selectivity of novel amide-functionalized diazine and 1,2,3-triazole ligands.
ISSN	14779226
Issue Number	17
Journal	Dalton Trans.
Volume Number	44
e-ISSN	13645447
Language	English
Publisher	Royal Society of Chemistry
Publisher Date	2015-05-07
Publisher Place	Great Britain (UK)
Access Restriction	Subscribed
Subject Keyword	Chemistry
Content Type	Text
Resource Type	Article
Subject	Inorganic Chemistry

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