| 1507408-68-5

• 分子结构分类: 有机化合物
• CAS: 1507408-68-5
• 化学式: Ag*C₂₂H₃₄O₄S₄*F₆P
• 分子量: 743.606
• InChiKey: APYAPJWLFLGQMH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  8.09
• 重原子数：
  38.0
• 可旋转键数：
  0.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.73
• 拓扑面积：
  36.92
• 氢给体数：
  0.0
• 氢受体数：
  8.0

反应信息

• 作为产物：
  描述：

  六氟磷酸银 、 8,11,23,26-Tetraoxa-5,14,20,29-tetrathiatricyclo[16.12.0.03,16]triaconta-1(18),2,16-triene 、 乙腈 以 甲醇 、 氯仿 为溶剂， 以12%的产率得到
  参考文献：
  名称：

  Regioisomer-Dependent Endo- and Exocyclic Coordination of Bis-Dithiamacrocycles

  摘要：

  Syntheses of the regioisomers of bis-dithiamacrocycle and the regioisomer-controlled endo- and exocyclic coordination behaviors are reported. Direct bis-cyclization reaction of 1,2,4,5-tetra(bromomethyl)benzene with 3,6-dioxa-1,8-octanedithiol led to a mixture of two bis-dithiamacrocycle regioisomers (ortho-type; o-bis-L and meta-type; m-bis-L) which were separated by recrystallization and column chromatography. When the two isomers were reacted with AgPF6, o-bis-L gave an endocyclic one-dimensional (1-D) coordination polymer {[Ag-3(o-bis-L)(2)(CH3CN)](PF6)(3)center dot 2CH(3)CN} (1) with a 3:2 (metal-to-ligand) stoichiometry, while m-bis-L afforded an exocoordination-based 1-D polymeric complex {[Ag(m-bis-L)](PF6)}(n) (2) with a 2:2 stoichiometry. The observed endo- and exocoordination modes depending on the isomers were discussed in terms of the S center dot center dot center dot S distances in the bis-dithiamacrocycle isomers. Due to the closer S center dot center dot center dot S distance in each macrocyclic ring, o-bis-L is suitable for the endocoordination. However, m-bis-L forms an exocyclic complex because the S center dot center dot center dot S distance between two macrocyclic rings is shorter than that in one macrocyclic ring. NMR experiments also revealed that o-bis-L and m-bis-L form the endo- and the exocyclic complexes, respectively, in solution.

  DOI：

  10.1021/ic402346z