caa a22 4500 605511527 CHVBK 20210128100651.0 cr unu---uuuuu 210128e20150701xx s 000 0 eng 10.1007/s00894-015-2721-2 doi (NATIONALLICENCE)springer-10.1007/s00894-015-2721-2 Complexation behavior of Eu(III), Tb(III), Tm(III), and Am(III) with three 1,10-phenanthroline-type ligands: insights from density functional theory [Elektronische Daten] [Yanqiu Yang, Yu Fang, Jun Liu, Shiyuan Hu, Sheng Hu, Liang Yang, Dawei Wang, Huabei Zhang, Shunzhong Luo] 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. Springer-Verlag Berlin Heidelberg, 2015 Density functional theory nationallicence Second-order Møller-Plesset perturbation theory nationallicence Computational study nationallicence Selective extraction nationallicence Natural bond orbital analysis nationallicence Yang Yanqiu Institute of Nuclear Physics and Chemistry, China Academy of Engineering Physics, 621900, Mianyang, Sichuan, China aut Fang Yu Key Laboratory of Radiopharmaceuticals of Ministry of Education, College of Chemistry, Beijing Normal University, 100875, Beijing, China aut Liu Jun Institute of Nuclear Physics and Chemistry, China Academy of Engineering Physics, 621900, Mianyang, Sichuan, China aut Hu Shiyuan Key Laboratory of Radiopharmaceuticals of Ministry of Education, College of Chemistry, Beijing Normal University, 100875, Beijing, China aut Hu Sheng Institute of Nuclear Physics and Chemistry, China Academy of Engineering Physics, 621900, Mianyang, Sichuan, China aut Yang Liang Institute of Nuclear Physics and Chemistry, China Academy of Engineering Physics, 621900, Mianyang, Sichuan, China aut Wang Dawei Key Laboratory of Radiopharmaceuticals of Ministry of Education, College of Chemistry, Beijing Normal University, 100875, Beijing, China aut Zhang Huabei Key Laboratory of Radiopharmaceuticals of Ministry of Education, College of Chemistry, Beijing Normal University, 100875, Beijing, China aut Luo Shunzhong Institute of Nuclear Physics and Chemistry, China Academy of Engineering Physics, 621900, Mianyang, Sichuan, China aut Journal of Molecular Modeling Springer Berlin Heidelberg 21/7(2015-07-01), 1-29 1610-2940 21:7<1 2015 21 894 https://doi.org/10.1007/s00894-015-2721-2 text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00894-015-2721-2 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Yang Yanqiu Institute of Nuclear Physics and Chemistry, China Academy of Engineering Physics, 621900, Mianyang, Sichuan, China aut NATIONALLICENCE 700 1- Fang Yu Key Laboratory of Radiopharmaceuticals of Ministry of Education, College of Chemistry, Beijing Normal University, 100875, Beijing, China aut NATIONALLICENCE 700 1- Liu Jun Institute of Nuclear Physics and Chemistry, China Academy of Engineering Physics, 621900, Mianyang, Sichuan, China aut NATIONALLICENCE 700 1- Hu Shiyuan Key Laboratory of Radiopharmaceuticals of Ministry of Education, College of Chemistry, Beijing Normal University, 100875, Beijing, China aut NATIONALLICENCE 700 1- Hu Sheng Institute of Nuclear Physics and Chemistry, China Academy of Engineering Physics, 621900, Mianyang, Sichuan, China aut NATIONALLICENCE 700 1- Yang Liang Institute of Nuclear Physics and Chemistry, China Academy of Engineering Physics, 621900, Mianyang, Sichuan, China aut NATIONALLICENCE 700 1- Wang Dawei Key Laboratory of Radiopharmaceuticals of Ministry of Education, College of Chemistry, Beijing Normal University, 100875, Beijing, China aut NATIONALLICENCE 700 1- Zhang Huabei Key Laboratory of Radiopharmaceuticals of Ministry of Education, College of Chemistry, Beijing Normal University, 100875, Beijing, China aut NATIONALLICENCE 700 1- Luo Shunzhong Institute of Nuclear Physics and Chemistry, China Academy of Engineering Physics, 621900, Mianyang, Sichuan, China aut NATIONALLICENCE 773 0- Journal of Molecular Modeling Springer Berlin Heidelberg 21/7(2015-07-01), 1-29 1610-2940 21:7<1 2015 21 894