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Thermodynamic Study on the Complexation of Am(III) and Eu(III) with Tetradentate Nitrogen Ligands: A Probe of Complex Species and Reactions in Aqueous Solution
Lan JH(蓝建慧); Shi WQ(石伟群); Yuan LY(袁立永); Lan, JH; Shi, WQ; Yuan, LY; Feng, YX; Zhao, YL; Chai, ZF; Feng YX(冯一潇); Zhao YL(赵宇亮); Chai ZF(柴之芳)
2012
Source PublicationJOURNAL OF PHYSICAL CHEMISTRY A
Volume116Issue:1Pages:504-511
AbstractA thermodynamic investigation has been performed to study the complexation of trivalent metal (M) ions (M = Am(III), Eu(III)) with tetradentate ligands (L), 6,6'-bis(5,6-dialkyl-1,2,4-triazin-3-yl)-2,2'-bipyridines (BTBPs), by using relativistic quantum mechanical calculations. The structures and stabilities of the inner-sphere BTBPs complexes were explored in the presence of various counterions such as NO(3)(-), Cl(-), and ClO(4)(-). According to our calculations, Am(III) and Eu(III) can chelate eight or nine water molecules at most, whereas more stable species like M(NO(3))(3)(H(2)O)(4) tend to be formed in the presence of nitrate ions. The inner sphere of the BTBPs complexes can accommodate four water molecules or three nitrate ions based on our calculations, forming species such as [ML(H(2)O)(4)](3+) and ML(NO(3))(3). Compared with Eu(III) complexes, the Am(III) counterparts have obviously lower binding, energies in both the gas phase and solution. In addition, the solvent effect significantly decreases the binding energies of the BTBPs complexes. It has been found that the complexing reactions, in which products and reactants possess the same or close number of nitrate ions, are more favorable for formation of the BTBPs complexes. In short, the reactions of M(NO(3)(-))(3)(H(2)O)(4) -> ML(NO(3))(3) and [M(NO(3))(H(2)O)(7)](2+) -> [ML(2)(NO(3))](2+) are probably the dominant ones in the Am(III)/Eu(III) separation process.
Subject AreaChemistry; Physics
DOI10.1021/jp206793f
Indexed BySCI ; ADS
WOS IDWOS:000298978000056
ADS Bibcode2012JPCA..116..504L
ADS URLhttps://ui.adsabs.harvard.edu/abs/2012JPCA..116..504L
ADS CITATIONShttps://ui.adsabs.harvard.edu/abs/2012JPCA..116..504L/citations
Citation statistics
Cited Times:3 [ADS]
Document Type期刊论文
Identifierhttp://ir.ihep.ac.cn/handle/311005/224001
Collection院士
多学科研究中心
Recommended Citation
GB/T 7714
Lan JH,Shi WQ,Yuan LY,et al. Thermodynamic Study on the Complexation of Am(III) and Eu(III) with Tetradentate Nitrogen Ligands: A Probe of Complex Species and Reactions in Aqueous Solution[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2012,116(1):504-511.
APA 蓝建慧.,石伟群.,袁立永.,Lan, JH.,Shi, WQ.,...&柴之芳.(2012).Thermodynamic Study on the Complexation of Am(III) and Eu(III) with Tetradentate Nitrogen Ligands: A Probe of Complex Species and Reactions in Aqueous Solution.JOURNAL OF PHYSICAL CHEMISTRY A,116(1),504-511.
MLA 蓝建慧,et al."Thermodynamic Study on the Complexation of Am(III) and Eu(III) with Tetradentate Nitrogen Ligands: A Probe of Complex Species and Reactions in Aqueous Solution".JOURNAL OF PHYSICAL CHEMISTRY A 116.1(2012):504-511.
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