A density functional theory study of the competitive complexation of pyridine against H2O and Cl- to Cm3+ and Ce4+
文献类型：期刊论文
| 作者 | Wang ZX(王祝翔); Wang, ZX; Chai ZF(柴之芳) ; 王东琪;Chu, TW; Chai, ZF; Wang, DQ
|
| 刊名 | RADIOCHIMICA ACTA
 |
| 出版日期 | 2014 |
| 卷号 | 102期号:1-2页码:101-109 |
| 关键词 | Trivalent lanthanide and actinide Tertiary pyridine resin Ligand exchange Density functional theory |
| 英文摘要 | 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. |
| 学科主题 | Chemistry; Nuclear Science & Technology |
| 收录类别 | SCI |
| WOS记录号 | WOS:000331141200011 |
| 公开日期 | 2016-05-03 |
| 源URL | [http://ir.ihep.ac.cn/handle/311005/225331]  |
| 专题 | 高能物理研究所_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. |
入库方式： OAI收割
来源：高能物理研究所
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。