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A computational comparison of the speciation of uranyl D-gluconate and uranyl α-isosaccharinate complexes in aqueous solutions.

Published online by Cambridge University Press:  28 March 2012

Krishna Hassomal Birjkumar  and
Nikolas Kaltsoyannis
Krishna Hassomal Birjkumar
Affiliation:
Department of Chemistry, University College London, 20 Gordon Street, London, WC1H 0AJ
Nikolas Kaltsoyannis
Affiliation:
Department of Chemistry, University College London, 20 Gordon Street, London, WC1H 0AJ
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Abstract

The geometries, relative energies and spectroscopic properties of α-isosaccharinate and D-gluconate complexes of uranyl(VI) are studied computationally using density functional theory. The effect of pH is accommodated by varying the number of water and hydroxide ligands accompanying gluconate in the equatorial plane of the uranyl unit. Their relative energies are found to be pH dependent, although the energetic differences between them are not sufficient to exclude the possibility of multiple speciation. The calculated uranyl stretching frequency decreases as pH increases, in agreement with previous experimental data. Three different coordination modes are studied.

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Articles
Information
MRS Online Proceedings Library (OPL) , Volume 1475: Symposium NW – Scientific Basis for Nuclear Waste Management XXXV , 2012 , imrc11-1475-nw35-o73
Copyright
Copyright © Materials Research Society 2012

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