| 577784-93-1

• CAS: 577784-93-1
• 化学式: ClN₃
• 分子量: 77.0201
• InChiKey: ZGNIYAPHJAPRMA-IGMARMGPSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.45
• 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：
  48.76
• 氢给体数：
  0.0
• 氢受体数：
  1.0

反应信息

• 作为反应物：
  描述：

  在 ⁽³⁷⁾Cl^(1-) 作用下， 生成 盐酸
  参考文献：
  名称：

  Reactions of Negative Ions with ClN₃ at 300 K

  摘要：

  The reactivity of ClN3 with 17 negative ions has been investigated at 300 K. The electron affinity (EA) of ClN3 was bracketed to be between that of NO2 and N-3, giving EA(ClN3) = 2.48 +/- 0.20 eV, in agreement with an electronic structure calculation. Reaction rate constants and product ion branching ratios were measured. In nearly all cases the major product of the reaction was chloride ions. Charge transfer, N-3(-) production, and 0 atom incorporation is also observed. DFT calculations of stable complexes and transition states are presented for two typical ions. Mechanistic details are discussed in terms of reaction coordinate diagrams.

  DOI：

  10.1021/jp102951z