lithium;sulfane | 91230-36-3

• 英文名称: lithium;sulfane
• CAS: 91230-36-3
• 化学式: H₂S*Li
• 分子量: 41.0229
• InChiKey: HXQGSILMFTUKHI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -2.88
• 重原子数：
  2
• 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：
  1
• 氢给体数：
  1
• 氢受体数：
  1

反应信息

• 作为反应物：
  描述：

  水 、 lithium;sulfane 以 gaseous matrix 为溶剂， 生成 lithium
  参考文献：
  名称：

  Neutral reactions in the presence of alkali ions

  摘要：

  It has previously been shown that neutral ligands clustered to an alkali ion can react with other neutrals. In fact, the presence of the alkali ion greatly enhances the rate of the corresponding neutral–neutral reaction. Several more reactions that exhibit this phenomenon have been identified experimentally, with rate enhancements ranging from 4 to 30 orders of magnitude. Three possible explanations for the rate enhancement have been explored. Ab initio calculations have been carried out to supplement the experimental measurements and to provide further insight into the mechanism. The calculations indicate that bonding the neutral to the alkali ion causes structural rearrangements that shift the geometry of the neutral molecule toward its transition state geometry in the corresponding neutral–neutral reaction, thereby lowering the activation energy of the reaction.

  DOI：

  10.1063/1.453438