| 1594135-70-2

• CAS: 1594135-70-2
• 化学式: Br₆Hg₂*C₅₀H₅₄Br₆Hg₄N₂O₄S₆
• 分子量: 3101.77
• InChiKey: XGVLWCLZWXNSQI-UHFFFAOYSA-B

物化性质

• 熔点：
  230-232 °C (decomp)

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

• 作为反应物：
  描述：

  3,25-Dioxa-11,14,17-trithia-31-azatetracyclo[25.3.1.04,9.019,24]hentriaconta-1(31),4,6,8,19,21,23,27,29-nonaene 、 以 二氯甲烷 、 乙腈 为溶剂， 生成 3,25-dioxa-11,14,17-trithia-31-azatetracyclo[25.3.1.04,9.019,24]hentriaconta-1(31),4,6,8,19,21,23,27,29-nonaene;mercury(2+);dibromide
  参考文献：
  名称：

  Cooperative Effect of Anion and Mole Ratio on the Coordination Modes of an NO₂S₃-Donor Macrocycle

  摘要：

  Synthesis of an NO2S3-macrocycle (L) incorporating a pyridine subunit and its anion and/or mole ratio-dependent coordination modes in the formations of mercury(II) complexes is reported. When the mercury(II) salts with different anions (ClO4- or Br-) were reacted with L, the Hg(ClO4)(2) afforded a typical endocyclic complex [HgL](ClO4)(2) (1). Meanwhile, the HgBr2 gave an exocyclic complex [HgLBr2] (2) in which the metal ion exists outside the macrocyclic cavity. The observed anion effect on the coordination modes can be explained by the anion coordination ability toward the metal cation. In the mole ratio variation experiments, notably, the use of 1.5 equiv or above of HgBr2 in the same reaction condition gave a unique endo/exocyclic dumbbell-type complex 3, [Hg4L2Br6][Hg2Br6]. However, the formation of the endocyclic Hg(ClO4)(2) complex 1 shows no mole ratio dependency. To monitor the observed mole ratio-dependent exocoordination products as well as their reactivities and reversibility, systematic powder X-ray diffraction (PXRD) analysis was also applied. From single crystal X-ray and PXRD analyses, it was found that endocyclic complex 1 is not reactive, but complexes 2 and 3 are reactive and show the reversibility between them in the presence of the corresponding reactants.

  DOI：

  10.1021/ic500594f
• 作为产物：
  描述：

  3,25-Dioxa-11,14,17-trithia-31-azatetracyclo[25.3.1.04,9.019,24]hentriaconta-1(31),4,6,8,19,21,23,27,29-nonaene 、 mercury dibromide 以 二氯甲烷 、 乙腈 为溶剂， 以83%的产率得到
  参考文献：
  名称：

  Cooperative Effect of Anion and Mole Ratio on the Coordination Modes of an NO₂S₃-Donor Macrocycle

  摘要：

  Synthesis of an NO2S3-macrocycle (L) incorporating a pyridine subunit and its anion and/or mole ratio-dependent coordination modes in the formations of mercury(II) complexes is reported. When the mercury(II) salts with different anions (ClO4- or Br-) were reacted with L, the Hg(ClO4)(2) afforded a typical endocyclic complex [HgL](ClO4)(2) (1). Meanwhile, the HgBr2 gave an exocyclic complex [HgLBr2] (2) in which the metal ion exists outside the macrocyclic cavity. The observed anion effect on the coordination modes can be explained by the anion coordination ability toward the metal cation. In the mole ratio variation experiments, notably, the use of 1.5 equiv or above of HgBr2 in the same reaction condition gave a unique endo/exocyclic dumbbell-type complex 3, [Hg4L2Br6][Hg2Br6]. However, the formation of the endocyclic Hg(ClO4)(2) complex 1 shows no mole ratio dependency. To monitor the observed mole ratio-dependent exocoordination products as well as their reactivities and reversibility, systematic powder X-ray diffraction (PXRD) analysis was also applied. From single crystal X-ray and PXRD analyses, it was found that endocyclic complex 1 is not reactive, but complexes 2 and 3 are reactive and show the reversibility between them in the presence of the corresponding reactants.

  DOI：

  10.1021/ic500594f