| 76146-65-1

• 分子结构分类: 有机化合物 - 有机杂环化合物
• CAS: 76146-65-1
• 化学式: I₂Na₃
• 分子量: 322.778
• InChiKey: NEJOMBLJDSQXGT-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  None
• 重原子数：
  None
• 可旋转键数：
  None
• 环数：
  None
• sp3杂化的碳原子比例：
  None
• 拓扑面积：
  None
• 氢给体数：
  None
• 氢受体数：
  None

反应信息

• 作为产物：
  描述：

  碘化钠 以 neat (no solvent, gas phase) 为溶剂， 生成 、
  参考文献：
  名称：

  On the Dissolution Processes of Na₂I⁺ and Na₃I₂⁺ with the Association of Water Molecules:  Mechanistic and Energetic Details

  摘要：

  The sequential association energies for one through six water molecules clustering to Na2I+, as well as one and two water molecules clustering to Na3I2+, are measured. The association energies show a pairwise behavior, indicating a symmetric association of water molecules to the linear Na2I+ and Na3I2+ ions. This pairwise behavior is well reproduced by Density Functional Theory (DFT) calculations. DFT calculations also suggest that a significant separation of charge for the Na-I ion pair occurs when four or more water molecules cluster to a single sodium center. Two different solvent-separated ion pairs have been identified with the DFT calculations. Experiments also show that the dissolution processes, loss of a neutral NaI unit, occurs when six or more water molecules have been added to Na2I+ cluster. However, one or two water molecules are able to detach an NaI unit from the Na3I2+ cluster. The difference in solubility of the Na2I+ and Na3I2+ ions is due to the difference in the energies required to lose an NaI unit from these two species. The experiment also confirms that the loss of a neutral NaI unit, instead of an Na+ ion, occurs during the dissolution processes of Na3I2+. The microsolvation schemes proposed to explain our experimental observations are supported by DFT and phase space theory (PST) calculations.

  DOI：

  10.1021/ja028411y