Uranium(2+);dihydroxide | 85885-82-1

• 分子结构分类: 无机化合物 - 混合金属/非金属化合物 - 锕系含氧阴离子化合物
• 英文名称: Uranium(2+);dihydroxide
• CAS: 85885-82-1
• 化学式: H₂O₂U
• 分子量: 272.044
• InChiKey: YYWDJZYYQUDQSQ-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  -0.35
• 重原子数：
  3
• 可旋转键数：
  0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  2
• 氢给体数：
  2
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  铀 、 双氧水 以 not given 为溶剂， 生成 uranium dioxide 、 二氢铀酰 、 hydroxy(oxo)uranium(IV) hydride 、 、 Uranium(2+);dihydroxide
  参考文献：
  名称：

  Experimental and Theoretical Investigations of IR Spectra and Electronic Structures of the U(OH)₂, UO₂(OH), and UO₂(OH)₂ Molecules

  摘要：

  Reactions of laser-ablated U atoms and H2O2 molecules produce UO2, H2UO2, and UO2(OH)(2) as major products and U(OH)(2) and HU(O)OH as minor products. Complementary information is obtained from similar reactions of U atoms with D2O2, with H-2 + O-2 mixtures, and with H2O in excess Ar. Through extensive relativistic density functional theory calculations, we have determined the geometry structures and ground states of these U species with a variety of oxidation states U-II, U-IV, U-V, and U-VI. The calculated vibrational frequencies, IR intensities, and isotopic frequency ratios are in good agreement with the experimental values, thus supporting assignments of the observed matrix IR spectra. We propose that the reactions proceed by forming an energized [U(OH)(4)]* intermediate from reactions of the excited U atom with two H2O2 molecules. Because of the special stability of the U-VI oxidation state, this intermediate decomposes to the UO2(OH)(2) molecule, which reveals a distinctive difference between the chemistries of U and Th, where the major product in analogous Th reactions is the tetrahedral Th(OH)(4) molecule owing to the stable Th-IV oxidation state.

  DOI：

  10.1021/ic052071a

文献信息

• Experimental and Theoretical Investigations of IR Spectra and Electronic Structures of the U(OH)₂, UO₂(OH), and UO₂(OH)₂ Molecules
  作者：Xuefeng Wang、Lester Andrews、Jun Li

  DOI：10.1021/ic052071a

  日期：2006.5.1

  Reactions of laser-ablated U atoms and H2O2 molecules produce UO2, H2UO2, and UO2(OH)(2) as major products and U(OH)(2) and HU(O)OH as minor products. Complementary information is obtained from similar reactions of U atoms with D2O2, with H-2 + O-2 mixtures, and with H2O in excess Ar. Through extensive relativistic density functional theory calculations, we have determined the geometry structures and ground states of these U species with a variety of oxidation states U-II, U-IV, U-V, and U-VI. The calculated vibrational frequencies, IR intensities, and isotopic frequency ratios are in good agreement with the experimental values, thus supporting assignments of the observed matrix IR spectra. We propose that the reactions proceed by forming an energized [U(OH)(4)]* intermediate from reactions of the excited U atom with two H2O2 molecules. Because of the special stability of the U-VI oxidation state, this intermediate decomposes to the UO2(OH)(2) molecule, which reveals a distinctive difference between the chemistries of U and Th, where the major product in analogous Th reactions is the tetrahedral Th(OH)(4) molecule owing to the stable Th-IV oxidation state.