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Density functional study of uranyl (VI) amidoxime complexes
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. DOI: 10.1088/1674-1056/21/9/093102
作者姓名:匙芳廷  李鹏  熊洁  胡胜  高涛  夏修龙  汪小琳
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
基金项目:Project supported by the Science and Technology Development Foundation of China Academy of Engineering Physics (Grant No. 2011A0301003).
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.

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
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. DOI: 10.1088/1674-1056/21/9/093102
Authors:Chi Fang-Ting  Li Peng  Xiong Jie  Hu Sheng  Gao Tao  Xia Xiu-Long  Wang Xiao-Lin
Affiliation: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
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.
Keywords:uranyl amidoxime complexes  intra-molecular hydrogen bonds  bond order  Mulliken populations
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