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- W1972164015 abstract "The aim of this work is to demonstrate that theoretical chemistry can be used as a complementary tool in determining geometric parameters of a number of uranyl complexes in solution, which are not observable by experimental methods. In addition, we propose plausible structures with partial geometric data from experimental results. A gradient corrected DFT methodology with relativistic effects is used employing a COSMO solvation model. The theoretical calculations show good agreement with experimental X-ray and EXAFS data for the triacetato-dioxo-uranium(VI) and tricarbonato-dioxo-uranium(VI) complexes and are used to assign possible geometries for dicalcium-tricarbonato-dioxo-uranium(VI) and malonato-dioxo-uranium(VI) complexes. The results of this exercise indicate that carbonate bonding in these complexes is mainly bidentate and that hydroxo bridging plays a critical role in the stabilization of the polynuclear uranyl complexes." @default.
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- W1972164015 date "2003-08-23" @default.
- W1972164015 modified "2023-09-29" @default.
- W1972164015 title "DFT Studies of Uranyl Acetate, Carbonate, and Malonate, Complexes in Solution" @default.
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- W1972164015 doi "https://doi.org/10.1021/ic0342393" @default.
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