A density functional theory study of the competitive complexation of pyridine against H2O and Cl- to Cm3+ and Ce4+

doi:10.1515/ract-2014-2114

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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); 王东琪;Chu, TW; Chai, ZF; Wang, DQ
	2014
发表期刊	RADIOCHIMICA ACTA
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
WOS记录号	WOS:000331141200011
引用统计
文献类型	期刊论文
条目标识符	http://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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