Density functional theory insight into Eu(III) and Am(III) complexes with two 2,6-dicarboxypyridine diamide-type ligands |
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| Authors: | Y Yang Y Fang Q Liu L Yang S Hu S Hu D Wang H Zhang S Luo |
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| Institution: | 1.Institute of Nuclear Physics and Chemistry,China Academy of Engineering Physics,Mianyang, Sichuan,P. R. China;2.Key Laboratory of Radiopharmaceuticals of Ministry of Education, College of Chemistry,Beijing Normal University,Beijing,P.R. China;3.College of Chemistry,Sichuan University,Chengdu,P. R. China |
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| Abstract: | Extraction complexes of Eu(III) and Am(III) with two 2,6-dicarboxypyridine diamide-type ligands L–A and L–B (Fig. 1) are studied by density functional theory (DFT). At both B3LYP/6-31G(d)/RECP and MP2/6-31G(d)/RECP levels of theory, the geometrical optimizations of the structures of the complexes can achieve the same accuracy and obtain the same geometrical configuration. At the B3LYP/6-311G(d,p)/RECP level of theory Eu3+ and Am3+ prefer to form ML]3+ complexes under the solvation conditions, and the Am(III) complexes with L–A are more stable than the corresponding Eu(III) complexes. In the system with the ligand L–B, both ML]3+ and ML(NO3)3] species are very unstable. |
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