Complexation behavior of Eu(III), Tb(III), Tm(III), and Am(III) with three 1,10-phenanthroline-type ligands: insights from density functional theory
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| 024 | 7 | 0 | |a 10.1007/s00894-015-2721-2 |2 doi |
| 035 | |a (NATIONALLICENCE)springer-10.1007/s00894-015-2721-2 | ||
| 245 | 0 | 0 | |a Complexation behavior of Eu(III), Tb(III), Tm(III), and Am(III) with three 1,10-phenanthroline-type ligands: insights from density functional theory |h [Elektronische Daten] |c [Yanqiu Yang, Yu Fang, Jun Liu, Shiyuan Hu, Sheng Hu, Liang Yang, Dawei Wang, Huabei Zhang, Shunzhong Luo] |
| 520 | 3 | |a Extraction complexes of Eu(III), Tb(III), Tm(III), and Am(III) with three 1,10-phenanthroline-type ligands have been studied, primarily using density functional theory (DFT). The same accuracies and optimized structural geometries were obtained whether optimization of the [ML2(NO3)]2+ complexes was performed at the B3LYP/6-31G(d)/RECP or the MP2/6-31G(d)/RECP level of theory. Calculations carried out at the B3LYP/6-311G(d, p)/RECP level of theory indicated that solvation does not favor the formation of these complexes. Moreover, the ΔG g and ΔG solv values for the reactions leading to the formation of [LnL2(NO3)]2+ complexes were seen to decrease with increasing atomic number of the lanthanide (from Eu to Tb to Tm). In addition, when a strongly hydrophobic benzo[e][1,2,4]triazine group was created in each ligand, ligand selectivity for actinides/lanthanides in acidic media improved. Even greater ligand selectivity for actinides/lanthanides in acidic media was obtained when a 5,6-diphenyl-1,2,4-triazine group was created in each ligand instead of a benzo[e][1,2,4]triazine group. Vibrational analysis and NMR spectroscopic analysis were also performed on all of the studied ligands and the metal complexes that included them. Further in-depth investigations should be undertaken in this field. | |
| 540 | |a Springer-Verlag Berlin Heidelberg, 2015 | ||
| 690 | 7 | |a Density functional theory |2 nationallicence | |
| 690 | 7 | |a Second-order Møller-Plesset perturbation theory |2 nationallicence | |
| 690 | 7 | |a Computational study |2 nationallicence | |
| 690 | 7 | |a Selective extraction |2 nationallicence | |
| 690 | 7 | |a Natural bond orbital analysis |2 nationallicence | |
| 700 | 1 | |a Yang |D Yanqiu |u Institute of Nuclear Physics and Chemistry, China Academy of Engineering Physics, 621900, Mianyang, Sichuan, China |4 aut | |
| 700 | 1 | |a Fang |D Yu |u Key Laboratory of Radiopharmaceuticals of Ministry of Education, College of Chemistry, Beijing Normal University, 100875, Beijing, China |4 aut | |
| 700 | 1 | |a Liu |D Jun |u Institute of Nuclear Physics and Chemistry, China Academy of Engineering Physics, 621900, Mianyang, Sichuan, China |4 aut | |
| 700 | 1 | |a Hu |D Shiyuan |u Key Laboratory of Radiopharmaceuticals of Ministry of Education, College of Chemistry, Beijing Normal University, 100875, Beijing, China |4 aut | |
| 700 | 1 | |a Hu |D Sheng |u Institute of Nuclear Physics and Chemistry, China Academy of Engineering Physics, 621900, Mianyang, Sichuan, China |4 aut | |
| 700 | 1 | |a Yang |D Liang |u Institute of Nuclear Physics and Chemistry, China Academy of Engineering Physics, 621900, Mianyang, Sichuan, China |4 aut | |
| 700 | 1 | |a Wang |D Dawei |u Key Laboratory of Radiopharmaceuticals of Ministry of Education, College of Chemistry, Beijing Normal University, 100875, Beijing, China |4 aut | |
| 700 | 1 | |a Zhang |D Huabei |u Key Laboratory of Radiopharmaceuticals of Ministry of Education, College of Chemistry, Beijing Normal University, 100875, Beijing, China |4 aut | |
| 700 | 1 | |a Luo |D Shunzhong |u Institute of Nuclear Physics and Chemistry, China Academy of Engineering Physics, 621900, Mianyang, Sichuan, China |4 aut | |
| 773 | 0 | |t Journal of Molecular Modeling |d Springer Berlin Heidelberg |g 21/7(2015-07-01), 1-29 |x 1610-2940 |q 21:7<1 |1 2015 |2 21 |o 894 | |
| 856 | 4 | 0 | |u https://doi.org/10.1007/s00894-015-2721-2 |q text/html |z Onlinezugriff via DOI |
| 898 | |a BK010053 |b XK010053 |c XK010000 | ||
| 900 | 7 | |a Metadata rights reserved |b Springer special CC-BY-NC licence |2 nationallicence | |
| 908 | |D 1 |a research-article |2 jats | ||
| 949 | |B NATIONALLICENCE |F NATIONALLICENCE |b NL-springer | ||
| 950 | |B NATIONALLICENCE |P 856 |E 40 |u https://doi.org/10.1007/s00894-015-2721-2 |q text/html |z Onlinezugriff via DOI | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Yang |D Yanqiu |u Institute of Nuclear Physics and Chemistry, China Academy of Engineering Physics, 621900, Mianyang, Sichuan, China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Fang |D Yu |u Key Laboratory of Radiopharmaceuticals of Ministry of Education, College of Chemistry, Beijing Normal University, 100875, Beijing, China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Liu |D Jun |u Institute of Nuclear Physics and Chemistry, China Academy of Engineering Physics, 621900, Mianyang, Sichuan, China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Hu |D Shiyuan |u Key Laboratory of Radiopharmaceuticals of Ministry of Education, College of Chemistry, Beijing Normal University, 100875, Beijing, China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Hu |D Sheng |u Institute of Nuclear Physics and Chemistry, China Academy of Engineering Physics, 621900, Mianyang, Sichuan, China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Yang |D Liang |u Institute of Nuclear Physics and Chemistry, China Academy of Engineering Physics, 621900, Mianyang, Sichuan, China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Wang |D Dawei |u Key Laboratory of Radiopharmaceuticals of Ministry of Education, College of Chemistry, Beijing Normal University, 100875, Beijing, China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Zhang |D Huabei |u Key Laboratory of Radiopharmaceuticals of Ministry of Education, College of Chemistry, Beijing Normal University, 100875, Beijing, China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Luo |D Shunzhong |u Institute of Nuclear Physics and Chemistry, China Academy of Engineering Physics, 621900, Mianyang, Sichuan, China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 773 |E 0- |t Journal of Molecular Modeling |d Springer Berlin Heidelberg |g 21/7(2015-07-01), 1-29 |x 1610-2940 |q 21:7<1 |1 2015 |2 21 |o 894 | ||