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A DFT study of uranyl hydroxyl complexes: structure and stability of trimers and tetramers |
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| Authors: | Grabias Ewelina Majdan Marek |
| Affiliation: | 1.Institute of Mathematics, Maria Curie Skłodowska University, pl. Marii Curie Skłodowskiej 1, 20-031, Lublin, Poland ;2.Faculty of Chemistry, Maria Curie Skłodowska University, pl. Marii Curie Skłodowskiej 2, 20-031, Lublin, Poland ; |
| Abstract: | A DFT study of U(VI) hydroxy complexes was performed with special attention paid to the [(UO2)3(OH)5(H2O)4–7]+ and [(UO2)4(OH)7(H2O)5–8]+ species. It was established that the ionicity of the U=O bond increased when moving from [(UO2)(H2O)5]2+, [(UO2)2(OH)(H2O)8]3+, [(UO2)2(OH)2(H2O)6]2+, [(UO2)3(OH)5(H2O)4–6]+ to [(UO2)4(OH)7(H2O)5–8]+ species. In both [(UO2)3(OH)5(H2O)4–6]+ and [(UO2)4(OH)7(H2O)5–8]+ complexes, the U=O bond was observed to have a range of different lengths which depended on the composition of the first coordination sphere of UO2 2+. The cyclic structures of trimeric complexes were somewhat more stable than their linear structures, which was probably due to the steric effect. |
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