Molecular Mechanics Calculations and the Metal Ion Selective Extraction of Lanthanoids
Molecular Mechanics Calculations and the Metal Ion Selective Extraction of Lanthanoids
复制标题
分子力学计算及金属离子选择性萃取镧系元素
DOI：
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发表时间：
1998
期刊：
影响因子：
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通讯作者：
K. Yoshizuka
中科院分区：
文献类型：
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作者：
P. Comba;K. Gloe;Katsutoshi Inoue;T. Krüger;H. Stephan;K. Yoshizuka
提出了一种适用于有机磷配体和水溶液配体的镧系元素配合物的分子力学力场。配体-金属-配体（L-M-L）弯曲相互作用用1，3-非键相互作用（球上点方法）建模，并将谐波M-L拉伸势用于拉伸模式。在MOMEC力场中尚未获得的力场参数被拟合到文献中可用的所有相关X射线晶体结构。观察到的结构参数和计算出的结构参数之间有很好的总体一致性。计算还表明，可以获得定量结构性质关系（QSPR），这涉及镧系元素阳离子和La（III）与它们的相对萃取性之间的络合应变能差。因此，分子力学是一种有效的工具，用于设计新的有机磷酸盐配体与金属离子特定的镧系元素（III）萃取性能。
A molecular mechanics force field for lanthanoid complexes coordinated to organophosphate and aqua ligands is presented. The ligand−metal−ligand (L−M−L) bending interaction are modeled with 1,3-nonbonded interactions (point on a sphere approach) and a harmonic M−L stretching potential is used for the stretching modes. The force field parameters not yet available in the MOMEC force field were fitted to all relevant X-ray crystal structures available in the literature. There is good overall agreement between the observed and the calculated structural parameters. The calculations also indicate that a quantitative structure property relationship (QSPR) may be obtained, which relates the complexation strain energy difference between the lanthanoid cations and La(III) with their relative extractability. Thus, molecular mechanics is an efficient tool for the design of new organophosphate ligands with metal ion specific lanthanoid(III) extractability properties.