| Density functional study of uranyl （VI） amidoxime complexes |
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| 引用本文： | 匙芳廷,李鹏,熊洁,胡胜,高涛,夏修龙,汪小琳.Density functional study of uranyl （VI） amidoxime complexes[J].中国物理 B,2012,21(9):93102-093102. |
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| 作者姓名： | 匙芳廷 李鹏 熊洁 胡胜 高涛 夏修龙 汪小琳 |
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| 作者单位： | a Institute of Nuclear Physics and Chemistry, China Academy of Engineering Physics, Mianyang 621900, China;b College of Chemistry, Sichuan University, Chengdu 610064, China;c Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China |
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| 基金项目： | Project supported by the Science and Technology Development Foundation of China Academy of Engineering Physics （Grant No. 2011A0301003）. |
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| 摘 要： | Uranyl (VI) amidoxime complexes are investigated using relativistic density functional theory. The equilibrium structures, bond orders, and Mulliken populations of the complexes have been systematically investigated under a generalized gradient approximation (GGA). Comparison of (acet) uranyl amidoxime complexes (UO2(AO)n]2-n, 1 ≤ n ≤ 4) with available experimental data shows an excellent agreement. In addition, the U-O(1), U-O(3), C(1)-N(2), and C(3)-N(4) bond lengths of UO2(CH3AO)4]2- are longer than experimental data by about 0.088, 0.05, 0.1, and 0.056 Å. The angles of N(3)-O(3)-U, O(2)-N(1)-C(1), N(3)-C(3)-N(4), N(4)-C(3)-C(4), and C(4)-C(3)-N(3) are different from each other, which are due to existing interaction between oxygen in uranyl and hydrogen in amino group. This interaction is found to be intra-molecular hydrogen bond. Studies on the bond orders, Mulliken charges, and Mulliken populations demonstrate that uranyl oxo group functions as hydrogen-bond acceptors and H atoms in ligands act as hydrogen-bond donors forming hydrogen bands within the complex.
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| 关 键 词： | 密度泛函理论 铀（VI） 胺肟 复合物 分子内氢键 广义梯度近似 实验数据 相互作用 |
| 收稿时间： | 2011-12-12 |
Density functional study of uranyl (VI) amidoxime complexes |
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| Chi Fang-Ting,Li Peng,Xiong Jie,Hu Sheng,Gao Tao,Xia Xiu-Long,Wang Xiao-Lin.Density functional study of uranyl (VI) amidoxime complexes[J].Chinese Physics B,2012,21(9):93102-093102. |
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| Authors: | Chi Fang-Ting Li Peng Xiong Jie Hu Sheng Gao Tao Xia Xiu-Long Wang Xiao-Lin |
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| Institution: | a Institute of Nuclear Physics and Chemistry, China Academy of Engineering Physics, Mianyang 621900, China;b College of Chemistry, Sichuan University, Chengdu 610064, China;c Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China |
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| Abstract: | Uranyl (VI) amidoxime complexes are investigated using relativistic density functional theory. The equilibrium structures, bond orders, and Mulliken populations of the complexes have been systematically investigated under a generalized gradient approximation (GGA). Comparison of (acet) uranyl amidoxime complexes (UO2(AO)n]2-n, 1 ≤ n ≤ 4) with available experimental data shows an excellent agreement. In addition, the U-O(1), U-O(3), C(1)-N(2), and C(3)-N(4) bond lengths of UO2(CH3AO)4]2- are longer than experimental data by about 0.088, 0.05, 0.1, and 0.056 Å. The angles of N(3)-O(3)-U, O(2)-N(1)-C(1), N(3)-C(3)-N(4), N(4)-C(3)-C(4), and C(4)-C(3)-N(3) are different from each other, which are due to existing interaction between oxygen in uranyl and hydrogen in amino group. This interaction is found to be intra-molecular hydrogen bond. Studies on the bond orders, Mulliken charges, and Mulliken populations demonstrate that uranyl oxo group functions as hydrogen-bond acceptors and H atoms in ligands act as hydrogen-bond donors forming hydrogen bands within the complex. |
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| Keywords: | uranyl amidoxime complexes intra-molecular hydrogen bonds bond order Mulliken populations |
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