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A density functional theory study of the competitive complexation of pyridine against H2O and Cl- to Cm3+ and Ce4+ | |
Wang ZX(王祝翔); Wang, ZX; Chai ZF(柴之芳)![]() | |
2014 | |
发表期刊 | RADIOCHIMICA ACTA (IF:1.271[JCR-2016],1.286[5-Year]) |
ISSN | 0033-8230 |
卷号 | 102期号:1-2页码:101-109 |
摘要 | Density functional theory was used to study the coordination of Cm3+ and Ce4+ with pridine (Py), water (H2O) and chloride anion (Cl-). The competitive coordination of Cl- and Py was investigated to simulate the ligand exchange between Cl(-)and Py at high concentration of hydrochloric acid (HCl), where Cm3+ and Ce4+ may exist in the form of [CmCl6](3-) and [CeCl6](2-), while that of water and Py to simulate the process at low concentration or without the presence of Cl-. The calculations show that Ce4+ has higher affinity to Py than Cm3+ in the absence of Cl-, while it binds much more weakly at high concentration of HCl. This is consistent with experimental data that at high concentration of HCl, Ce4+ has much shorter retention time than Cm3+ using tertiary pyridine resin (TPR). In view of the strengthening of M-Cl and the weakening of M-OW at bonds upon the coordination of Py, we conclude that the distinct coordination abilities of the three ligands to Ce4+ and Cm3+ are due to different strengths of the inner-shell electrostatic interaction between the ligands and the central metal ions. |
关键词 | Trivalent lanthanide and actinide Tertiary pyridine resin Ligand exchange Density functional theory |
学科领域 | Chemistry; Nuclear Science & Technology |
DOI | 10.1515/ract-2014-2114 |
收录类别 | SCI |
语种 | 英语 |
WOS记录号 | WOS:000331141200011 |
引用统计 | 正在获取...
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文献类型 | 期刊论文 |
条目标识符 | https://ir.ihep.ac.cn/handle/311005/225331 |
专题 | 院士 |
推荐引用方式 GB/T 7714 | Wang ZX,Wang, ZX,Chai ZF,et al. A density functional theory study of the competitive complexation of pyridine against H2O and Cl- to Cm3+ and Ce4+[J]. RADIOCHIMICA ACTA,2014,102(1-2):101-109. |
APA | 王祝翔,Wang, ZX,柴之芳,王东琪;Chu, TW,Chai, ZF,&Wang, DQ.(2014).A density functional theory study of the competitive complexation of pyridine against H2O and Cl- to Cm3+ and Ce4+.RADIOCHIMICA ACTA,102(1-2),101-109. |
MLA | 王祝翔,et al."A density functional theory study of the competitive complexation of pyridine against H2O and Cl- to Cm3+ and Ce4+".RADIOCHIMICA ACTA 102.1-2(2014):101-109. |
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