配体结构对铀配位性能影响的理论研究
海水提铀中吸附剂的吸铀机理对提高海水提铀效率和选择性有重要的理论指导意义。本工作运用密度泛函理论研究了不同配体对铀酰离子（UO2^2＋））选择性配位机理。首先通过理论模拟所得数据与文献数据进行比较,键长偏差均不大于0.006nm,验证了计算方法和参数设置的合理性;其次比较了乙酰肼、乙酰氧肟酸、N-羟基乙脒和甲基偕胺肟与UO2^2＋配位几何结构和热力学性质,得出气态下N-羟基乙脒与UO2^2＋有较好的配位性能,从电子云密度和空间位阻角度出发进行分析,电子云密度越大、空间位阻越小、碱性越强和给电子效应越强等几种因素可以提高配体对铀的配位选择性;水溶液中甲基偕胺肟（CH3AO）以η^2构型与UO2^...
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| Published in | 核化学与放射化学 Vol. 38; no. 4; pp. 238 - 246 |
|---|---|
| Main Author | |
| Format | Journal Article |
| Language | Chinese |
| Published |
中国工程物理研究院 核物理与化学研究所，四川 绵阳 621900%中国工程物理研究院 核物理与化学研究所,四川 绵阳,621900%西南科技大学，核废物与环境安全国防重点学科实验室，四川 绵阳 621010
2016
西南科技大学，核废物与环境安全国防重点学科实验室，四川 绵阳 621010 |
| Subjects | |
| Online Access | Get full text |
| ISSN | 0253-9950 |
| DOI | 10.7538/hhx.2016.38.04.0238 |
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| Abstract | 海水提铀中吸附剂的吸铀机理对提高海水提铀效率和选择性有重要的理论指导意义。本工作运用密度泛函理论研究了不同配体对铀酰离子（UO2^2＋））选择性配位机理。首先通过理论模拟所得数据与文献数据进行比较,键长偏差均不大于0.006nm,验证了计算方法和参数设置的合理性;其次比较了乙酰肼、乙酰氧肟酸、N-羟基乙脒和甲基偕胺肟与UO2^2＋配位几何结构和热力学性质,得出气态下N-羟基乙脒与UO2^2＋有较好的配位性能,从电子云密度和空间位阻角度出发进行分析,电子云密度越大、空间位阻越小、碱性越强和给电子效应越强等几种因素可以提高配体对铀的配位选择性;水溶液中甲基偕胺肟（CH3AO）以η^2构型与UO2^2＋配位选择性最好,通过分子轨道的模拟,得出—C=N—O键存在p-π共轭效应,加强了CH3AO与UO2^2＋配位。 |
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| AbstractList | 海水提铀中吸附剂的吸铀机理对提高海水提铀效率和选择性有重要的理论指导意义。本工作运用密度泛函理论研究了不同配体对铀酰离子（UO2^2＋））选择性配位机理。首先通过理论模拟所得数据与文献数据进行比较,键长偏差均不大于0.006nm,验证了计算方法和参数设置的合理性;其次比较了乙酰肼、乙酰氧肟酸、N-羟基乙脒和甲基偕胺肟与UO2^2＋配位几何结构和热力学性质,得出气态下N-羟基乙脒与UO2^2＋有较好的配位性能,从电子云密度和空间位阻角度出发进行分析,电子云密度越大、空间位阻越小、碱性越强和给电子效应越强等几种因素可以提高配体对铀的配位选择性;水溶液中甲基偕胺肟（CH3AO）以η^2构型与UO2^2＋配位选择性最好,通过分子轨道的模拟,得出—C=N—O键存在p-π共轭效应,加强了CH3AO与UO2^2＋配位。 TL941; 海水提铀中吸附剂的吸铀机理对提高海水提铀效率和选择性有重要的理论指导意义。本工作运用密度泛函理论研究了不同配体对铀酰离子(UO2+2)选择性配位机理。首先通过理论模拟所得数据与文献数据进行比较,键长偏差均不大于0.006 nm,验证了计算方法和参数设置的合理性；其次比较了乙酰肼、乙酰氧肟酸、N-羟基乙脒和甲基偕胺肟与 UO2+2配位几何结构和热力学性质,得出气态下N-羟基乙脒与 UO2+2有较好的配位性能,从电子云密度和空间位阻角度出发进行分析,电子云密度越大、空间位阻越小、碱性越强和给电子效应越强等几种因素可以提高配体对铀的配位选择性；水溶液中甲基偕胺肟(CH3 AO)以η2构型与 UO2+2配位选择性最好,通过分子轨道的模拟,得出—C N—O键存在p-π共轭效应,加强了CH3 AO与UO2+2配位。 |
| Abstract_FL | Density functional theory calculations have been performed on a series of uranyl-ligands to investigate.The computational findings are in good agreement with available data from literature,with average error in bond length below 0.006 nm,which verifies rationality of calculation method and parameter settings.The structural,electronic,and thermochemical properties of uranyl complexing with acethydrazide,acetohydroxamic acid,N-hydroxyaceta-midine,and methyl amidoxime were studied. Results show that compared with other ligands,methyl amidoxime inη2 configuration complexing with uranyl displays best selectivity. Through caculation of molecular orbitals,—C N—O exists p-πconj ugation effect which enhances coordination properties.From the point of substituent inductive effect,ligand structure was designed. |
| Author | 匙芳廷 文君 熊洁 胡胜 魏贵林 易发成 |
| AuthorAffiliation | 西南科技大学,核废物与环境安全国防重点学科实验室,四川绵阳621010 中国工程物理研究院核物理与化学研究所,四川绵阳621900 |
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| Author_FL | YI Fa-cheng CHI Fang-ting WEN Jun HU Sheng WEI Gui-lin XIONG Jie |
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| DOI | 10.7538/hhx.2016.38.04.0238 |
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| Keywords | recovery uranium from seawater 分子轨道 molecular orbital designation of lig-and structure density functional theory 海水提铀 密度泛函 配体结构设计 |
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| Notes | Density functional theory calculations have been performed on a series of uranylligands to investigate.The computational findings are in good agreement with available data from literature,with average error in bond length below 0.006 nm,which verifies rationality of calculation method and parameter settings.The structural,electronic,and thermochemical properties of uranyl complexing with acethydrazide,acetohydroxamic acid,N-hydroxyacetamidine,and methyl amidoxime were studied.Results show that compared with other ligands,methyl amidoxime in η^2 configuration complexing with uranyl displays best selectivity.Through caculation of molecular orbitals,—C=N—O exists p-πconjugation effect which enhances coordination properties.From the point of substituent inductive effect,ligand structure was designed. recovery uranium from seawater; density functional theory; designation of ligand structure; molecular orbital 11-2045/TL CHI Fang-ting,WEN Jun, XIONG Jie,HU Sheng,WEI Gui-lin,YI Fa-cheng（1. Fundamental Science on Nuclea |
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| PublicationTitle | 核化学与放射化学 |
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| PublicationYear | 2016 |
| Publisher | 中国工程物理研究院 核物理与化学研究所，四川 绵阳 621900%中国工程物理研究院 核物理与化学研究所,四川 绵阳,621900%西南科技大学，核废物与环境安全国防重点学科实验室，四川 绵阳 621010 西南科技大学，核废物与环境安全国防重点学科实验室，四川 绵阳 621010 |
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| Snippet | 海水提铀中吸附剂的吸铀机理对提高海水提铀效率和选择性有重要的理论指导意义。本工作运用密度泛函理论研究了不同配体对铀酰离子（UO2^2＋））选择性配位机理。首先通过理论... TL941; 海水提铀中吸附剂的吸铀机理对提高海水提铀效率和选择性有重要的理论指导意义。本工作运用密度泛函理论研究了不同配体对铀酰离子(UO2+2)选择性配位机理。首先通过理... |
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| SubjectTerms | 分子轨道 密度泛函 海水提铀 配体结构设计 |
| Title | 配体结构对铀配位性能影响的理论研究 |
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