| 442515-74-4

• CAS: 442515-74-4
• 化学式: H₄O₃Th
• 分子量: 284.068
• InChiKey: OAWZFMUCZABXEQ-UHFFFAOYSA-K

计算性质

• 辛醇/水分配系数(LogP)：
  -1.94
• 重原子数：
  4.0
• 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：
  60.69
• 氢给体数：
  3.0
• 氢受体数：
  3.0

反应信息

• 作为产物：
  描述：

  钍 、 水 以 neat (no solvent) 为溶剂， 生成 oxothorium(III) hydride 、 、 、 、
  参考文献：
  名称：

  Experimental and Theoretical Studies of the Products of Laser-Ablated Thorium Atom Reactions with H₂O in Excess Argon

  摘要：

  Reactions of laser-ablated Th atoms with H2O during condensation in excess argon have formed a variety of intriguing new Th, H, O species. Infrared absorptions at 1406,0 and 842.6 cm(-1) are assigned to the H-Th and Thdrop O stretching vibrations of HThO. Absorptions at 1397.2, 1352.4, and 822.8 cm-1 are assigned to symmetric H-Th-H, antisymmetric H-Th-H, and Th=O stretching vibrations of the major primary reaction product H2ThO. Thorium monoxide (ThO) produced in the reaction inserts into H2O to form HThO(OH), which absorbs at 1341.0, 804.0, and 542.6 cm(-1). Both HThO(OH) and ThO2 add another H2O molecule to give HTh(OH)(3) and OTh(OH)(2), respectively. Weaker thorium hydride (ThH1-4) absorptions were also observed. Relativistic DFT and ab initio calculations were performed on all proposed molecules and other possible isomers. The good agreement between experimental and calculated vibrational frequencies, relative absorption intensities, and isotopic shifts provides support for these first identifications of Th, H, O molecular species.

  DOI：

  10.1021/ja012593z