[In₂(tert-butylphosphonic acid(-1H))₄(1,10-phenanthroline)₂Cl₂] | 1430054-59-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 菲咯啉
• 英文名称: [In₂(tert-butylphosphonic acid(-1H))₄(1,10-phenanthroline)₂Cl₂]
• 英文别名: [In₂(t-BuPO₃H)₄(phen)₂Cl₂]；tert-butyl(hydroxy)phosphinate;indium(3+);1,10-phenanthroline;dichloride
• CAS: 1430054-59-3
• 化学式: C₄₀H₅₆Cl₂In₂N₄O₁₂P₄
• 分子量: 1209.35
• InChiKey: CEASQUNRPDRPEA-UHFFFAOYSA-H

计算性质

• 辛醇/水分配系数(LogP)：
  0.13
• 重原子数：
  64
• 可旋转键数：
  4
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  293
• 氢给体数：
  4
• 氢受体数：
  18

反应信息

• 作为产物：
  描述：

  indium(III) chloride 、 1,10-菲罗啉 、 叔丁基磷酸 以 甲醇 、 水 为溶剂， 反应 48.0h， 以50%的产率得到[In₂(tert-butylphosphonic acid(-1H))₄(1,10-phenanthroline)₂Cl₂]
  参考文献：
  名称：

  Molecular Indium(III) Phosphonates Possessing Ring and Cage Structures. Synthesis and Structural Characterization of [In₂(t-BuPO₃H)₄(phen)₂Cl₂] and [In₃(C₅H₉PO₃)₂(C₅H₉PO₃H)₄(phen)₃]·NO₃·3.5H₂O

  摘要：

  Two novel indium(III) phosphonates, [In-2(t-BuPO3H)(4)(phen)(2)Cl-2] (1) and [In-3(C5H9PO3)(2)(C5H9PO3H)(4)(phen)(3)]center dot NO3 center dot 3.5H(2)O (2) with phen = 1,10-phenanthroline, have been synthesized by solvothermal reactions involving indium(III) salts and organo-phosphonic acids. 1 is a dinudear compound where the two indium centers are bridged by a pair of isobidentate phosphonate ligands, [t-BuP(O)(2)OH](-), resulting in an eight-membered (In2P2O4) puckered ring. Compound 2 is trinuclear; the In-3 platform is held together by two bicapping tripodal phosphonate ligands from the top and bottom of the indium plane. In addition, two bridging monoanionic phosphonate ligands serve to bind two pairs of indium centers. Both 1 and 2 also contain monodentate, monoanionic phosphonate ligands. The solid-state MAS P-31 NMR spectrum of complex 1 shows two signals at 21.9 and 29.3 ppm. Compound 2 contains signal maxima at 25.8 and 28.9 ppm, with a shoulder at 31.5 ppm. Room temperature solid-state fluorescence spectra of 1 and 2 are characterized by strong emission bands at 385 um (lambda(ex) = 350 nm) and 395 nm (lambda(ex) = 350 nm), respectively, which are red-shifted with respect to the emission of free phenanthroline.

  DOI：

  10.1021/ic3022485