Ga4(N,N'-bis(2,3-dihydroxybenzoyl)-1,5-diaminonaphthalene(-4H))6(12-) | 213127-39-0

• 英文名称: Ga4(N,N'-bis(2,3-dihydroxybenzoyl)-1,5-diaminonaphthalene(-4H))6(12-)
• 英文别名: [Ga4(1,5-bis(2,3-dihydroxybenzamido)naphthalene(-2H))6](12-)；[Ga4(1,5-biscatecholamide naphthalene)6](12-)
• CAS: 213127-39-0；330975-39-8；330975-49-0；676642-51-6
• 化学式: C₁₄₄H₈₄Ga₄N₁₂O₃₆
• 分子量: 2837.2
• InChiKey: LBVMNNFKQHRYDJ-UHFFFAOYSA-A

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：

  Ga4(N,N'-bis(2,3-dihydroxybenzoyl)-1,5-diaminonaphthalene(-4H))6(12-) 、 环庚烷 以 重水 为溶剂， 生成 [cycloheptane.cntnd.Ga4(1,5-biscatecholamide naphthalene)6](12-)
  参考文献：
  名称：

  The Hydrophobic Effect Drives the Recognition of Hydrocarbons by an Anionic Metal−Ligand Cluster

  摘要：

  We report the complexation of a series of n(-) and cycloalkanes by an anionic, metal-ligand cluster carrying a 12(-) charge. This host also encapsulates cyclodecane isomers such as adamantane, the dicyclopentadienes, and the decalins. The relative binding affinities of these guests for the [Ga4L6](12-) cluster are reported and attributed to the hydrophobic effect.

  DOI：

  10.1021/ja075236i

文献信息

• Molecular Recognition and Stabilization of Iminium Ions in Water
  作者：Vy M. Dong、Dorothea Fiedler、Barbara Carl、Robert G. Bergman、Kenneth N. Raymond

  DOI：10.1021/ja0657915

  日期：2006.11.1

  Iminium ions are known to exist only transiently in aqueous solution due to their high reactivity toward hydrolysis. In this communication, we report on the generation and stabilization of iminium ions in aqueous solution via molecular encapsulation using a K12Ga4L6 host. Our studies revealed that tetrahedral host 1 can encapsulate a variety of iminium cations in a molecular recognition process that

  已知亚胺离子由于其对水解的高反应性而仅短暂存在于水溶液中。在这篇通讯中，我们报告了使用 K12Ga4L6 宿主通过分子封装在水溶液中生成和稳定亚胺离子。我们的研究表明，四面体主体 1 可以在分子识别过程中封装各种亚胺阳离子，该过程根据客体的电荷、疏水性、大小和形状进行选择性。
• ¹H NMR Chemical Shift Calculations as a Probe of Supramolecular Host–Guest Geometry
  作者：Jeffrey S. Mugridge、Robert G. Bergman、Kenneth N. Raymond

  DOI：10.1021/ja202254x

  日期：2011.7.27

  The self-assembled supramolecular host [Ga(4)L(6)](12-) (1; L = 1,5-bis[2,3-dihydroxybenzamido]naphthalene) can encapsulate cationic guest molecules within its hydrophobic cavity and catalyze the chemical transformations of bound guests. The cavity of host 1 is lined with aromatic naphthalene groups, which create a magnetically shielded interior environment, resulting in upfield shifted (1-3 ppm) NMR

  自组装的超分子主体 [Ga(4)L(6)](12-) (1; L = 1,5-bis[2,3-dihydroxybenzamido]naphthalene) 可以将阳离子客体分子封装在其疏水腔内并催化结合客人的化学转化。主体 1 的腔内衬有芳族萘基团，这会产生磁屏蔽的内部环境，从而导致封装的客体分子发生上场位移 (1-3 ppm) NMR 共振。使用规范独立原子轨道 (GIAO) DFT 计算，我们表明可以有效和准确地计算封装在 1 中的客体的 (1) H NMR 化学位移，并且通过比较计算和实验化学位移获得有价值的结构信息。(1)H NMR 化学位移计算用于绘制 1 内部的磁环境，
• Stabilization of Reactive Organometallic Intermediates Inside a Self-Assembled Nanoscale Host
  作者：Dorothea Fiedler、Robert G. Bergman、Kenneth N. Raymond

  DOI：10.1002/anie.200501938

  日期：2006.1.23