DFT Studies of Uranyl Acetate, Carbonate, and Malonate, Complexes in Solution

Autor:	Jordi Bruno, Josep Maria Poblet, Joan de Pablo, Jordi Vázquez, Carles Bo
Rok vydání:	2003
Předmět:	Inorganic Chemistry chemistry.chemical_compound Denticity Malonate Extended X-ray absorption fine structure chemistry Computational chemistry Theoretical chemistry COSMO solvation model Uranyl acetate Physical and Theoretical Chemistry Relativistic quantum chemistry Uranyl
Zdroj:	Inorganic Chemistry. 42:6136-6141
ISSN:	1520-510X 0020-1669
DOI:	10.1021/ic0342393
Popis:	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.
Databáze:	OpenAIRE
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