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Issue 17, 2012
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Recent advances in computational actinoid chemistry

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We briefly review advances in computational actinoid (An) chemistry during the past ten years in regard to two issues: the geometrical and electronic structures, and reactions. The former addresses the An–O, An–C, and M–An (M is a metal atom including An) bonds in the actinoid molecular systems, including actinoid oxo and oxide species, actinoid–carbenoid, dinuclear and diatomic systems, and the latter the hydration and ligand exchange, the disproportionation, the oxidation, the reduction of uranyl, hydroamination, and the photolysis of uranium azide. Concerning their relevance to the electronic structures and reactions of actinoids and their importance in the development of an advanced nuclear fuel cycle, we also mentioned the work on actinoid carbides and nitrides, which have been proposed to be candidates of the next generation of nuclear fuel, and the oxidation of PuOx, which is important to understand the speciation of actinoids in the environment, followed by a brief discussion on the urgent need for a heavier involvement of computational actinoid chemistry in developing advanced reprocessing protocols of spent nuclear fuel. The paper is concluded with an outlook.

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The article was received on 23 Dec 2011 and first published on 09 Jul 2012

Article type: Critical Review
DOI: 10.1039/C2CS15354H
Citation: Chem. Soc. Rev., 2012,41, 5836-5865
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    Recent advances in computational actinoid chemistry

    D. Wang, W. F. van Gunsteren and Z. Chai, Chem. Soc. Rev., 2012, 41, 5836
    DOI: 10.1039/C2CS15354H

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