Uranyl extraction by N,N-dialkylamide ligands studied using static and dynamic DFT simulations
نویسندگان
چکیده
منابع مشابه
Uranyl extraction by N,N-dialkylamide ligands studied using static and dynamic DFT simulations.
We report DFT static and dynamic studies on uranyl complexes [UO(2)(NO(3))x(H(2)O)(y)L(z)](2-x) involved in the uranyl extraction from water to an "oil" phase (hexane) by an amide ligand L (N,N-dimethylacetamide). Static DFT results "in solution" (continuum SMD models for water and hexane) predict that the stepwise formation of [UO(2)(NO(3))(2)L(2)] from the UO(2)(H(2)O)(5)(2+) species is energ...
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ژورنال
عنوان ژورنال: Dalton Transactions
سال: 2015
ISSN: 1477-9226,1477-9234
DOI: 10.1039/c4dt02443e