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| 二乙三胺三乙酸系配体分离锕镧的理论计算 | |
| 引用本文： | 卢加春,张利兴,徐元植. 二乙三胺三乙酸系配体分离锕镧的理论计算[J]. 计算机与应用化学, 1999, 16(1): 14-18 |
| 作者姓名： | 卢加春 张利兴 徐元植 |
| 作者单位： | 1. 浙江大学化学系,杭州,310027;西北核技术研究所,西安,710024 2. 西北核技术研究所,西安,710024 3. 浙江大学化学系,杭州,310027 |
| 摘 要： | 用Ｈｙｐｅｒｃｈｅｍ软件包的分子力学计算模型对二乙三胺三乙酸体系中，不同取代基对三价镅和铕的分离作用的影响进行了理论计算，得到的计算结果与与实验测定结果具有相同的升降趋势；建立了模拟计算与三价镅和铕离子分离因数之间的相关关系，提出了分子力学模拟计算作为一种简便的理论工具，可以用于设计和筛选对三价镅和铕具有高效分离效果的配体结构。 |
| 关 键 词： | 分子力学计算 镅(Ⅲ) 铕(Ⅲ) 分离因数 二乙三胺三乙酸 |
THEORETIC CALCULATION OF EFFECT OF SUBSTITUTED DIETHYLENETRIAMINETRIACETIC ACIDS ON THE SEPARATION OF An-Ln |
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| LU Jia-Chun,ZHANG Li-Xing,XU Yuan-Zhi. THEORETIC CALCULATION OF EFFECT OF SUBSTITUTED DIETHYLENETRIAMINETRIACETIC ACIDS ON THE SEPARATION OF An-Ln[J]. Computers and Applied Chemistry, 1999, 16(1): 14-18 | |
| Authors: | LU Jia-Chun ZHANG Li-Xing XU Yuan-Zhi |
| Abstract: | The effects of different subsituted diethylenetriaminetriacetic acids on the separation of Am 3 and Eu 3 are calculated by Molecular Mechanics Plus (MM ) method of Hyperchem software. The varying trends of the results calculated and the separation factors experimentally measured are same. The relationship between separation factor of Am 3 and Eu 3 and the results of theoretic simulation calculation was established. The molecular mechanics simulation calculation can be used as a simple and convenient theoretical tool to design and select the optimum structure of ligands by which the Am3 and Eu3 could be well separated. |
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