α,α-bis(3,5-di-tert-butyl-4-acetoxyphenyl)-3,5-diiodobenzyl alcohol | 1445728-04-0

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚酯
• 英文名称: α,α-bis(3,5-di-tert-butyl-4-acetoxyphenyl)-3,5-diiodobenzyl alcohol
• CAS: 1445728-04-0
• 化学式: C₃₉H₅₀I₂O₅
• 分子量: 852.632
• InChiKey: LQLQHGQKDVZOHK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  10.22
• 重原子数：
  46.0
• 可旋转键数：
  5.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.49
• 拓扑面积：
  72.83
• 氢给体数：
  1.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  α,α-bis(3,5-di-tert-butyl-4-acetoxyphenyl)-3,5-diiodobenzyl alcohol 在 potassium hydroxide 作用下， 以 二甲基亚砜 为溶剂， 反应 12.0h， 以82%的产率得到(3,5-diiodophenyl)-hydrogalvinoxyl
  参考文献：
  名称：

  Folding-Induced Through-Space Magnetic Interaction of Poly(1,3-phenyleneethynylene)-Based Polyradicals

  摘要：

  We synthesized poly(1,3-phenyleneethynylene)s bearing galvinoxyl moieties. The absorption ratio of the anion form in 1 M KOH methanol solution between 309 and 294 nm (A(309)/A(294)) decreased with increasing degree of polymerization. The wide-angle X-ray scattering of the powder, which was prepared by precipitation in dilute hydrochloric acid solution from the anion form in 1 M KOH methanol solution, showed a crystalline peak at 2 theta = 28 degrees. Polymers in which the chiral diethynyl-1,1'-binaphthyl moiety was inserted into the poly(1,3-phenyleneethynylene) chain were synthesized, and clear Cotton effects were observed in the absorption region of the galvinoxyl anion chromophore in the CD spectra taken in 1 M KOH-MeOH solution, indicating an excess of one-handed folded helical conformation. A relatively strong antiferromagnetic interaction was observed for the polyradicals prepared by precipitating the anionic form from alkaline methanol solution accompanied with oxidation using aqueous K3Fe(CN)(6) solution. These observations suggest that the relatively strong antiferromagnetic interaction of the polyradicals was caused by the close packing between galvinoxyl radicals induced by the formation of the folded helical structure.

  DOI：

  10.1021/ma302314n
• 作为产物：
  描述：

  1,3,5-三碘苯 、 4,4'-diacetoxy-3,3',5',5-tetra-tert-butylbenzophenone 在 正丁基锂 作用下， 以 乙醚 、 正己烷 为溶剂， 反应 3.5h， 以41%的产率得到α,α-bis(3,5-di-tert-butyl-4-acetoxyphenyl)-3,5-diiodobenzyl alcohol
  参考文献：
  名称：

  Folding-Induced Through-Space Magnetic Interaction of Poly(1,3-phenyleneethynylene)-Based Polyradicals

  摘要：

  We synthesized poly(1,3-phenyleneethynylene)s bearing galvinoxyl moieties. The absorption ratio of the anion form in 1 M KOH methanol solution between 309 and 294 nm (A(309)/A(294)) decreased with increasing degree of polymerization. The wide-angle X-ray scattering of the powder, which was prepared by precipitation in dilute hydrochloric acid solution from the anion form in 1 M KOH methanol solution, showed a crystalline peak at 2 theta = 28 degrees. Polymers in which the chiral diethynyl-1,1'-binaphthyl moiety was inserted into the poly(1,3-phenyleneethynylene) chain were synthesized, and clear Cotton effects were observed in the absorption region of the galvinoxyl anion chromophore in the CD spectra taken in 1 M KOH-MeOH solution, indicating an excess of one-handed folded helical conformation. A relatively strong antiferromagnetic interaction was observed for the polyradicals prepared by precipitating the anionic form from alkaline methanol solution accompanied with oxidation using aqueous K3Fe(CN)(6) solution. These observations suggest that the relatively strong antiferromagnetic interaction of the polyradicals was caused by the close packing between galvinoxyl radicals induced by the formation of the folded helical structure.

  DOI：

  10.1021/ma302314n