[1,4]dioxane; compound with antimony (III)-chloride | 7091-31-8

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: [1,4]dioxane; compound with antimony (III)-chloride
• 英文别名: [1,4]Dioxan; Verbindung mit Antimon(III)-chlorid
• CAS: 7091-31-8；22015-27-6；132515-68-5
• 化学式: 3C₄H₈O₂*2Cl₃Sb
• 分子量: 720.537
• InChiKey: UTJWSBBYDBXXRG-UHFFFAOYSA-K

计算性质

• 辛醇/水分配系数(LogP)：
  1.72
• 重原子数：
  10.0
• 可旋转键数：
  0.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  18.46
• 氢给体数：
  0.0
• 氢受体数：
  2.0

反应信息

• 作为产物：
  描述：

  1,4-二氧六环 、 三氯化锑 以 1,4-二氧六环 为溶剂， 生成 [1,4]dioxane; compound with antimony (III)-chloride
  参考文献：
  名称：

  Self-Assembly of SbCl₃ and 1,4-Dioxane: Cubic Structure Connected by Very Weak Bonds

  摘要：

  The self-assembly of SbCl3 and 1,4-dioxane in a 2:3 ratio leads to an interpenetrating extended cubic structure from X-ray crystallography. The structure is held together by very weak Sb-O bonds (similar to 7 kcal/mol each), which still maintain strong directionality. Parameterization and subsequent simulation of the system using a reactive force field (ReaxFF) gives us insight into the key interactions necessary for self-assembly from a completely random configuration of molecules into the experimentally observed cubic structure. We explain why the porous structure (with no interpenetration of lattices) is not observed, and we trace the important intermediate substructures formed en route to the crystal.

  DOI：

  10.1021/jp908205x

文献信息

• Hall, Michael; Sowerby, D. Bryan, Journal of the Chemical Society, Dalton Transactions, 1983, p. 1095 - 1100
  作者：Hall, Michael、Sowerby, D. Bryan

  DOI：——

  日期：——