Xe*(cryptophane-111) | 946078-67-7

• 分子结构分类: 有机化合物 - 苯类化合物
• 英文名称: Xe*(cryptophane-111)
• CAS: 946078-67-7
• 化学式: C₄₅H₃₆O₆*Xe
• 分子量: 804.067
• InChiKey: CKVCHGVBTAYLFY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  8.73
• 重原子数：
  52.0
• 可旋转键数：
  0.0
• 环数：
  20.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  55.38
• 氢给体数：
  0.0
• 氢受体数：
  6.0

反应信息

• 作为产物：
  描述：

  反应 1.0h， 生成 Xe*(cryptophane-111)
  参考文献：
  名称：

  色氨酸111在固态下对氙的极端限制

  摘要：

  吸收，捕获和/或储存较重的稀有气体的固体是令人关注的，因为它们具有转化性稀有气体分离/生产，储存或回收技术的潜力。在这里，我们报告了一系列（±）-cryptophane-111（111）的氙气和cl气包合物的分离，晶体结构和热稳定性。一种三角晶形式，氙@ 111⋅ ÿ（溶剂）非常稳定，可在高达约300°C的温度下保留氙气。较高的动力学稳定性不仅归因于宿主的高氙亲和力和笼状性质，而且归因于包合物的晶体堆积，其中分子容器的每个窗口被相邻容器的桥所阻挡，从而有效地监禁固态的稀有气体。结果突出显示了具有固有微腔或零维孔的离散分子材料的潜力。

  DOI：

  10.1002/anie.201409415

文献信息

• Cryptophane-Xenon Complexes in Organic Solvents Observed through NMR Spectroscopy
  作者：Gaspard Huber、Lætitia Beguin、Hervé Desvaux、Thierry Brotin、Heather A. Fogarty、Jean-Pierre Dutasta、Patrick Berthault

  DOI：10.1021/jp807425t

  日期：2008.11.13

  The interaction of xenon with cryptophane derivatives is analyzed by NMR by using either thermal or hyperpolarized. noble gas. Twelve hosts differing by their stereochemistry, cavity size, and the nature and the number of the substituents on the aromatic rings have been included in the study, in the aim of extracting some clues for the optimization of Xe-129-NMR based biosensors derived from these cage molecules. Four important properties have been examined: xenon-host binding constant, in-out exchange rate of the noble gas, chemical shift, and relaxation of caged xenon. This work aims at understanding the main characteristics of the host-guest interaction in order to choose the best candidate for the biosensing approach. Moreover, rationalizing xenon chemical shift as a function of structural parameters would also help for setting up multiplexing applications. Xenon exhibits the highest affinity for the smallest cryptophane, namely cryptophane-111, and a long relaxation time inside it, convenient for conservation of its hyperpolarization. However, very slow in-out xenon exchange could represent a limitation for its future applicability for the biosensing approach, because the replenishment of the cage in laser-polarized xenon, enabling a further gain in sensitivity, cannot be fully exploited.