[60]fullerene 5,1,,17,23,29,35,41,47-octa-tert-butylcalix[8]arene-49,50,51,52,53,54,55,56-octol complex

• 分子结构分类: 有机化合物 - 苯类化合物 - 菲及其衍生物
• 英文名称: [60]fullerene 5,1,,17,23,29,35,41,47-octa-tert-butylcalix[8]arene-49,50,51,52,53,54,55,56-octol complex
• 英文别名: (C60-Ih)[5,6]fullerene;5,11,17,23,29,35,41,47-octatert-butylnonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27(52),28,30,33(51),34,36,39(50),40,42,45(49),46-tetracosaene-49,50,51,52,53,54,55,56-octol
• 化学式: C₆₀*C₈₈H₁₁₂O₈
• 分子量: 2018.51
• InChiKey: XWMPOJSQCUNFBT-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  38.48
• 重原子数：
  156
• 可旋转键数：
  8
• 环数：
  41.0
• sp3杂化的碳原子比例：
  0.27
• 拓扑面积：
  162
• 氢给体数：
  8
• 氢受体数：
  8

反应信息

• 作为产物：
  描述：

  4-叔丁基杯[8]芳烃 、 足球烯 以 甲苯 为溶剂， 反应 15.0h， 以92%的产率得到[60]fullerene 5,1,,17,23,29,35,41,47-octa-tert-butylcalix[8]arene-49,50,51,52,53,54,55,56-octol complex
  参考文献：
  名称：

  [60]富勒烯通过其杯[8]芳烃配合物与气相试剂的超分子化学功能化

  摘要：

  摘要 开发了一种富勒烯功能化的新方法：用气态试剂，如氯气、气态溴或气态胺处理 [60] 富勒烯对叔丁基杯 [8] 芳烃配合物。与[60]富勒烯本身的反应相比，观察到显着的反应加速并且在反应中获得了更小的取代度的衍生物。研究了温度和气体流速的影响。

  DOI：

  10.1080/00397919908085988

文献信息

• Complexation of fullerenes by calix[n]arenes: molecular dynamic simulations and benesi-hildebrandequilibrium constants
  作者：Ingo Schlachter、Udo Höweler、Waldemar Iwanek、Mariusz Urbaniak、Jochen Mattay

  DOI：10.1016/s0040-4020(99)00967-9

  日期：1999.12

  MD simulations using a combination of AM1 and AMBER are performed to elucidate the origin of complexation between fullerenes and calix[n]arenes (n = 4,6,8). Only calix[6]arenes and calix[8]arenes are suitable for complex formation. By introducing benzyl substitutents on the upper rim of the calixarenes the interaction energy between host and guest is even improved. Analysis of the data also reveals a strong stabilization by t-butyl or benzyl substitutents beside pi-pi interactions between the arene units of the calixarene and fullerenes. The calculated data perfectly correlate with the experimentally observed equilibrium constants. (C) 1999 Elsevier Science Ltd. All rights reserved.
• Deoxygenation of Some α-Dicarbonyl Compounds by Tris(diethylamino)phosphine in the Presence of Fullerene C₆₀
  作者：Irina P. Romanova、Andrey V. Bogdanov、Vladimir F. Mironov、Gulnara R. Shaikhutdinova、Olga A. Larionova、Shamil K. Latypov、Alsu A. Balandina、Dmitry G. Yakhvarov、Aidar T. Gubaidullin、Alina F. Saifina、Oleg G. Sinyashin

  DOI：10.1021/jo102332e

  日期：2011.4.15

  The reactions of such cyclic alpha-diketones as acenaphthenequinone, aceanthrenequinone, and N-alkylisatins, with hexaethyltriaminophosphine in the presence of the fullerene C-60, lead to the formation of methanofullerene derivatives under mild conditions. This process proceeds via deoxygenation of the dicarbonyl compound by the P(III) derivative and is likely to involve the intermediate formation of alpha-ketocarbenes. The structure of some methanofullerenes has been confirmed by NMR and XRD. The electrochemical behavior of the methanofullerenes was also investigated.
• Supramolecular Chemistry Functionalization of [60]Fullerene with Vaporous Reagents via Its Calix[8]arene Complex
  作者：Fang Pengfei、Chen Yuanyin、Lu Xueran、Zhu Ling

  DOI：10.1080/00397919908085988

  日期：1999.10

  approach to functionalization of fullerene is developed: treating [60] fullerene p-tert-butyl calix[8]arene complex with vaporous reagents, such as chlorine, vaporous bromine or vaporous amines. A dramatic reaction acceleration was observed and derivatives with smaller substitution degree were obtained in the reaction in comparison with the reaction of [60]fullerene itself The influences of temperature

  摘要 开发了一种富勒烯功能化的新方法：用气态试剂，如氯气、气态溴或气态胺处理 [60] 富勒烯对叔丁基杯 [8] 芳烃配合物。与[60]富勒烯本身的反应相比，观察到显着的反应加速并且在反应中获得了更小的取代度的衍生物。研究了温度和气体流速的影响。