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A Quasi-relativistic Density Functional Theory Study of the Actinyl(VI, V) (An = U, Np, Pu) Complexes with a Six-Membered Macrocycle Containing Pyrrole, Pyridine, and Furan Subunits
Lan JH(蓝建慧); Wang CZ(王聪芝); Wu QY(吴群燕); Feng YX(冯一潇); Zhao YL(赵宇亮); Chai ZF(柴之芳); Shi WQ(石伟群); Lan, JH; Wang, CZ; Wu, QY; Wang, SA; Feng, YX; Zhao, YL; Chai, ZF; Shi, WQ
刊名JOURNAL OF PHYSICAL CHEMISTRY A
2015
卷号119期号:34页码:9178-9188
学科分类Chemistry; Physics
DOI10.1021/acs.jpca.5b06370
通讯作者石伟群
文章类型Article
英文摘要Actinyl(VI, V) (An = U, Np and Pu) complexes of the recently reported hybrid macrocycle, cyclo[1]furan[1]pyridine[4]pyrrole (denoted as H4L), have been studied using density functional theory in combination with the small-core scalar-relativistic effective core potentials and corresponding (14s13p10d8f6g)/[ 10s9p5d4f3g] basis sets in the segmented contraction scheme. On the basis of our calculations, the pyrrole nitrogen atoms that possess the shortest An-L bonds and strongest basicity are the main donor atoms that contribute to the formation of actinyl(VI, V) complexes. The natural population analysis (NPA) suggests higher ligand-to-actinyl charge transfer in the actinyl(VI) complexes than in their actinyl(V) analogues, which account for the higher decomposition energies of the former. A significant actinide-to-ligand spin density delocalization in the uranyl(V) and neptunyl(V) complexes was observed owing to the redistribution of spin density caused by complexation. A thermodynamic analysis indicates that the formation of the actinyl(VI, V) complexes are exothermic reactions in CH2Cl2 solvent, where the uranyl cations show the highest selectivity. In aqueous solution containing chloride ions, for complexing with macrocycle H4L, the plutonyl(VI) and uranyl(V) cations possess the highest selectivity among actinyl(VI) and (V) cations, respectively. This work can shed light on the design of macrocycle complexes for actinide recognition and extraction in the future.
类目[WOS]Chemistry, Physical ; Physics, Atomic, Molecular & Chemical
收录类别SCI ; EI ; CA
WOS记录号WOS:000360415400024
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被引频次:8[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://ir.ihep.ac.cn/handle/311005/228641
专题院士_期刊论文
中国科学院高能物理研究所_多学科研究中心
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Lan JH,Wang CZ,Wu QY,et al. A Quasi-relativistic Density Functional Theory Study of the Actinyl(VI, V) (An = U, Np, Pu) Complexes with a Six-Membered Macrocycle Containing Pyrrole, Pyridine, and Furan Subunits[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2015,119(34):9178-9188.
APA 蓝建慧.,王聪芝.,吴群燕.,冯一潇.,赵宇亮.,...&Shi, WQ.(2015).A Quasi-relativistic Density Functional Theory Study of the Actinyl(VI, V) (An = U, Np, Pu) Complexes with a Six-Membered Macrocycle Containing Pyrrole, Pyridine, and Furan Subunits.JOURNAL OF PHYSICAL CHEMISTRY A,119(34),9178-9188.
MLA 蓝建慧,et al."A Quasi-relativistic Density Functional Theory Study of the Actinyl(VI, V) (An = U, Np, Pu) Complexes with a Six-Membered Macrocycle Containing Pyrrole, Pyridine, and Furan Subunits".JOURNAL OF PHYSICAL CHEMISTRY A 119.34(2015):9178-9188.
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