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Density functional study of uranyl (VI) amidoxime complexes
匙芳廷, 李鹏, 熊洁, 胡胜, 高涛, 夏修龙, 汪小琳
2012 (9):
93102-093102.
doi: 10.1088/1674-1056/21/9/093102
摘要
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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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