1,4,7,10,13,26,29,32,35,38-Decaoxa<13.0.13.0>paracyclophan

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 1,4,7,10,13,26,29,32,35,38-Decaoxa<13.0.13.0>paracyclophan
• 英文别名: 1,4,7,10,13,26,29,32,35,38-decaoxa[13.13]-(4,4')-diphenylophane；6,9,12,15,18,27,30,33,36,39-Decaoxapentacyclo[38.2.2.22,5.219,22.223,26]pentaconta-1(43),2(50),3,5(49),19,21,23(46),24,26(45),40(44),41,47-dodecaene；6,9,12,15,18,27,30,33,36,39-decaoxapentacyclo[38.2.2.22,5.219,22.223,26]pentaconta-1(43),2(50),3,5(49),19,21,23(46),24,26(45),40(44),41,47-dodecaene
• 化学式: C₄₀H₄₈O₁₀
• 分子量: 688.815
• InChiKey: RAPWCNUTDRNVSN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.6
• 重原子数：
  50
• 可旋转键数：
  0
• 环数：
  11.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  92.3
• 氢给体数：
  0
• 氢受体数：
  10

反应信息

• 作为产物：
  描述：

  4,4'-二羟基联苯 在 potassium carbonate 作用下， 以 丙酮 为溶剂， 反应 120.0h， 生成 1,4,7,10,13,26,29,32,35,38-Decaoxa<13.0.13.0>paracyclophan
  参考文献：
  名称：

  Barium Cation Complexation by Flexible Mono- and Ditopic Receptors, Studied by UV Absorption and Fluorescence Spectroscopy

  摘要：

  The metal cation (Ba++) binding ability of a family of designed nonconjugated bichromophoric [bis(para-phenylene)or bis(para-diphenylene)]polyoxamacrocyclic coronands has been studied in acetonitrile in the ground state and in the singlet excited state. The association constants (K) at ambient temperature have been determined from UV absorption and fluorescence data, by use of the LETAGROP-SPEFO programme. The ground state complexes exhibit 1:1 or 1:1 and 2:1 (cation/ligand) stoichiometries and a large variety of association constants, as well as diverse cooperative effects. Remarkably, TTO5O5 {1,4,7,10,13,21,24,27,30,33-decaoxa-[13.15]-(1,4)benzenophane} shows a strong binding ability (log beta = 10.3) with a positive cooperativity. The apparent association constants measured from stationary fluorescence data were found to be lower in some cases than those observed in the ground state; these results strongly suggest that a transitory photodecomplexation between the metal cation and the phenolic oxygen atoms occurs in the S-1 state. An Xray structure analysis was performed on the barium complex of a related podand and the Ba++ coordination number was found to be 10.

  DOI：

  10.1002/1099-0690(20021)2002:2<331::aid-ejoc331>3.0.co;2-e

文献信息

• Ashton, Peter R.; Joachimi, Detlev; Spencer, Neil, Angewandte Chemie, 1994, vol. 106, # 14, p. 1563 - 1566
  作者：Ashton, Peter R.、Joachimi, Detlev、Spencer, Neil、Stoddart, J. Fraser、Tschierske, Carsten、et al.

  DOI：——

  日期：——
• Barium Cation Complexation by Flexible Mono- and Ditopic Receptors, Studied by UV Absorption and Fluorescence Spectroscopy
  作者：Ezequiel Perez-Inestrosa、Jean-Pierre Desvergne、Henri Bouas-Laurent、Jean-Claude Rayez、Marie-Thérèse Rayez、Michel Cotrait、Pierre Marsau

  DOI：10.1002/1099-0690(20021)2002:2<331::aid-ejoc331>3.0.co;2-e

  日期：2002.1

  The metal cation (Ba++) binding ability of a family of designed nonconjugated bichromophoric [bis(para-phenylene)or bis(para-diphenylene)]polyoxamacrocyclic coronands has been studied in acetonitrile in the ground state and in the singlet excited state. The association constants (K) at ambient temperature have been determined from UV absorption and fluorescence data, by use of the LETAGROP-SPEFO programme. The ground state complexes exhibit 1:1 or 1:1 and 2:1 (cation/ligand) stoichiometries and a large variety of association constants, as well as diverse cooperative effects. Remarkably, TTO5O5 1,4,7,10,13,21,24,27,30,33-decaoxa-[13.15]-(1,4)benzenophane} shows a strong binding ability (log beta = 10.3) with a positive cooperativity. The apparent association constants measured from stationary fluorescence data were found to be lower in some cases than those observed in the ground state; these results strongly suggest that a transitory photodecomplexation between the metal cation and the phenolic oxygen atoms occurs in the S-1 state. An Xray structure analysis was performed on the barium complex of a related podand and the Ba++ coordination number was found to be 10.