NDLI: The mechanism of the reduction of $[AnO_{2}]^{2+}$ (An = U, Np, Pu) in aqueous solution, and by Fe(II) containing proteins and mineral surfaces, probed by DFT calculations

Content Provider	World Health Organization (WHO)-Global Index Medicus
Author	Sundararajan, Mahesh Assary, Rajeev S. Hillier, Ian H. Vaughan, David J.
Description	Author Affiliation: Sundararajan M ( Theoretical Chemistry Section, Chemistry Group, Bhabha Atomic Research Centre, Mumbai, 400 085, India.)
Abstract	The fate of actinyl species in the environment is closely linked to oxidation state, since the reduction of An(VI) to An(IV) greatly decreases their mobility due to the precipitation of the relatively insoluble An(IV) species. Here we study the mechanism of the reduction of $[AnO_{2}]^{2+}$ (An = U, Np, Pu) both in aqueous solution and by Fe(II) containing proteins and mineral surfaces, using density functional theory calculations. We find a disproportionation mechanism involving a An(V)–An(V) cation – cation complex, and we have investigated how these complexes are formed in the different environments. We find that the behaviour of U and Pu complexes are similar, but the reduction of Np(V) to Np(IV) would seems to be more difficult, in line with the experimental finding that Np(V) is generally more stable than U(V) or Pu(V). Although the models we have used are somewhat idealised, our calculations suggest that there are strong similarities between the biotic and abiotic reduction pathways.
ISSN	14779226
Issue Number	42
Volume Number	40
e-ISSN	13645447
Journal	Dalton Trans.
Language	English
Publisher	Royal Society of Chemistry
Publisher Date	2011-11-14
Publisher Place	Great Britain (UK)
Access Restriction	Subscribed
Subject Keyword	Actinoid Series Elements Chemistry Cytochromes Metabolism Iron Minerals Quantum Theory Water Catalysis Desulfuromonas Enzymology Ferrous Compounds Geobacter Models, Molecular Molecular Conformation Neptunium Oxidation-Reduction Plutonium Solutions Surface Properties Uranium Compounds Journal Article Research Support, Non-U.S. Gov't
Content Type	Text
Resource Type	Article
Subject	Inorganic Chemistry

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