helium - fullerene | 914810-62-1

• 分子结构分类: 有机化合物 - 有机杂环化合物
• 英文名称: helium - fullerene
• 英文别名: He.at.C60；mono-helium fullerene；He endohedral fullerene
• CAS: 914810-62-1
• 化学式: C₆₀*He
• 分子量: 724.663
• InChiKey: PXPKMRMJLCZRIK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.88
• 重原子数：
  61.0
• 可旋转键数：
  0.0
• 环数：
  32.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  0.0
• 氢给体数：
  0.0
• 氢受体数：
  0.0

反应信息

• 作为反应物：
  描述：

  helium - fullerene 在 心环烯 、 lithium 作用下， 以 neat (no solvent) 为溶剂， 生成 He.at.C60(6-)
  参考文献：
  名称：

  富勒烯中的两个氦原子：探测 C606- 和 C706- 中的内部磁场

  摘要：

  含有 He 的 C606- 的 3He NMR 共振被指定为 He2@C606-，因此表明 C60 也可以容纳两个氦原子。二氦化合物与单氦化合物的比例为 1:200，比 C70 的等效对应物低 10 倍。He2@C606- 的 3He NMR 化学位移距离已知的 He@C606- 共振低场 0.093 ppm。在还原的内嵌单氦和二氦 C70 中，He2@C706- 的 3He NMR 化学位移距离 He@C706- 的峰高 0.154 ppm。

  DOI：

  10.1021/ja025990y
• 作为产物：
  描述：

  氦气 、 足球烯 在 KCN 作用下， 以 neat (no solvent) 为溶剂， 生成 helium - fullerene
  参考文献：
  名称：

  Effect of Xenon on Fullerene Reactions

  摘要：

  Solutions containing He-3@C-60, 129Xe@C-60, and varying amounts of 9,10-dimethylanthracene (DMA) were allowed to reach equilibrium, and the He-3 and Xe-129 NMR spectra were taken at the same temperature. Each spectrum showed peaks for the unreacted X@C-60 and for the monoadduct. The ratios of the peak heights show that the included xenon atom substantially changes the equilibrium constant. This change is temperature dependent, meaning that the xenon atom changes both Delta H and Delta S for the reaction. DMA is more reactive with He@C-60 at low temperatures and with Xe@C-60 at higher temperatures. The difference in chemical shift between the monoadduct and the unreacted X@C-60 is more than twice as large for Xe than for He and in the opposite direction. Calculations show that the electron density in Xe@C-60 is higher than that in empty C-60 on the outside of the cage.

  DOI：

  10.1021/ja075568n

文献信息

• From ³He@C₆₀ to ³H@C₆₀:  Hot-Atom Incorporation of Tritium in C₆₀
  作者：Anthony Khong、R. James Cross、Martin Saunders

  DOI：10.1021/jp994289m

  日期：2000.5.1

  The introduction of tritium into the cavity of C60 using hot-atom chemistry was studied. Neutron irradiation of 3He in 3He@C60 produced tritium ions and atoms which enter the C60. 3H@C60 was detected with a scintillation counter. The Bingel reaction was carried out on this material under conditions so that the monoadduct formed predominantly, and the products were probed for tritium activity. Analysis

  研究了使用热原子化学将氚引入C60的空腔。3He@C60 中的 3He 中子辐照产生氚离子和原子进入 C60。用闪烁计数器检测到 3H@C60。在使单加合物主要形成的条件下对该材料进行宾格尔反应，并探测产物的氚活性。用 3He NMR 分析得到具有丙二酸产物特征性 3He 位移的峰。产物馏分仅产生原始活性的 33%；大部分在未反应的 C60 部分中回收。没有观察到 C60 和稳定的自由基二叔丁基硝基氧之间的反应；在 C60 峰中恢复了所有氚活性。这些结果表明 3H@C60 和纯 C60 之间的性质相似，
• NMR Temperature-Jump Method for Measuring Reaction Rates: Reaction of Dimethylanthracene with H₂@C₆₀
  作者：Michael Frunzi、Hai Xu、R. James Cross、Martin Saunders

  DOI：10.1021/jp901230y

  日期：2009.4.30

  We show a simple variant on Eigen's familiar temperature-jump method to measure rate constants. The sample is prepared in a sealed NMR tube, which is heated and then abruptly cooled. The NMR spectrum is then taken repeatedly until equilibrium is reestablished at the new temperature. The sample can be used over and over again. We demonstrate the technique on the reversible addition of 9,10-dimethylantracene to C-60. The C-60 contains H-2, and this provides an NMR signal upfield from TMS, well away from the rest of the spectrum. We show that the equilibrium constant for H-2@C-60 is the same as that for He-3@C-60,