hydroxy(oxo)uranium(IV) hydride | 851137-26-3

• 分子结构分类: 无机化合物 - 均质非金属化合物
• 英文名称: hydroxy(oxo)uranium(IV) hydride
• CAS: 851137-26-3
• 化学式: H₂O₂U
• 分子量: 272.044
• InChiKey: UGZUNIMHZGSKQG-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  -0.94
• 重原子数：
  3.0
• 可旋转键数：
  0.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  37.3
• 氢给体数：
  1.0
• 氢受体数：
  1.0

反应信息

• 作为产物：
  描述：

  铀 、 水 以 neat (no solvent) 为溶剂， 生成 hydroxy(oxo)uranium(IV) hydride 、 uranium oxyhydride 、 uranium oxyhydride 、 dihydroxy(oxo)uranium(VI) hydride 、
  参考文献：
  名称：

  激光烧蚀的铀原子与过量氩气中的H2O的反应：基体红外和相对论DFT研究氢氧化铀。

  摘要：

  激光烧蚀的U原子在过量的氩气冷凝过程中与H2O反应。1416.3、1377.1和859.4 cm（-1）处的红外吸收被分配给主要反应产物H（2）UO的对称HUH，反对称HUH和U = O拉伸振动。一氧化铀（UO）也在反应中形成，插入到H2O中以生成HUO（OH），它在1370.5、834.3和575.7 cm（-1）处吸收。HUO（OH）铀（IV）产品经过紫外光异构化，生成更稳定的H2UO2铀（VI）分子，该分子在1406.4和885.9 cm（-1）处吸收。这些物质中的几种，特别是H2UO2，似乎形成弱的Ar配位络合物。相对论DFT计算得出的预测振动频率，相对吸收强度和同位素位移与观察到的光谱非常吻合，

  DOI：

  10.1021/ic0483951

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.