Density functional theory insight into Eu(III) and Am(III) complexes with two 2,6-dicarboxypyridine diamide-type ligands
作者: Y. YangY. FangQ. LiuL. YangS. HuS. HuD. WangH. ZhangS. Luo
作者单位: 1China Academy of Engineering Physics
2Beijing Normal University
3Sichuan University
刊名: Journal of Structural Chemistry, 2017, Vol.58 (4), pp.675-683
来源数据库: Springer Journal
DOI: 10.1134/S0022476617040059
关键词: Density functional theorySecond order Moller-Plesset perturbation theorySelective extractionNatural bond orbital analysis
英文摘要: Extraction complexes of Eu(III) and Am(III) with two 2,6-dicarboxypyridine diamide-type ligands L–A and L–B (Fig. 1) are studied by density functional theory (DFT). At both B3LYP/6-31G( d )/RECP and MP2/6-31G( d )/RECP levels of theory, the geometrical optimizations of the structures of the complexes can achieve the same accuracy and obtain the same geometrical configuration. At the B3LYP/6-311G( d , p )/RECP level of theory Eu3+ and Am3+ prefer to form [ML]3+ complexes under the solvation conditions, and the Am(III) complexes with L–A are more stable than the corresponding Eu(III) complexes. In the system with the ligand L–B, both [ML]3+ and [ML(NO3)3] species are very unstable.
原始语种摘要: Extraction complexes of Eu(III) and Am(III) with two 2,6-dicarboxypyridine diamide-type ligands L–A and L–B (Fig. 1) are studied by density functional theory (DFT). At both B3LYP/6-31G( d )/RECP and MP2/6-31G( d )/RECP levels of theory, the geometrical optimizations of the structures of the complexes can achieve the same accuracy and obtain the same geometrical configuration. At the B3LYP/6-311G( d , p )/RECP level of theory Eu3+ and Am3+ prefer to form [ML]3+ complexes under the solvation conditions, and the Am(III) complexes with L–A are more stable than the corresponding Eu(III) complexes. In the system with the ligand L–B, both [ML]3+ and [ML(NO3)3] species are very unstable.
全文获取路径: Springer  (合作)
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影响因子:0.575 (2012)

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关键词翻译
关键词翻译
  • complexes 联合企业
  • RECP 插座
  • functional 功能的
  • diamide 二酰胺
  • solvation 溶剂化
  • theory 理论
  • perturbation 扰动
  • orbital 轨道函数
  • extraction 提取
  • unstable 不稳定的