[K(2,2,2-crypt)]{P7[C(NHDipp)(NDipp)]2} | 1365023-81-9

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: [K(2,2,2-crypt)]{P7[C(NHDipp)(NDipp)]2}
• CAS: 1365023-81-9
• 化学式: C₁₈H₃₆N₂O₆*C₅₀H₇₀N₄P₇*K
• 分子量: 1359.54
• InChiKey: ISWUFMTWHYBBAY-XRHMLZNOSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  18.41
• 重原子数：
  88.0
• 可旋转键数：
  14.0
• 环数：
  10.0
• sp3杂化的碳原子比例：
  0.62
• 拓扑面积：
  110.64
• 氢给体数：
  2.0
• 氢受体数：
  10.0

反应信息

• 作为产物：
  描述：

  [K(2,2,2-crypt)][HP7C(NHDipp)(NDipp)] 、 N,N'-二(2,6-二异丙基苯基)碳二亚胺 以 N,N-二甲基甲酰胺 为溶剂， 反应 20.0h， 以52.5 mg的产率得到[K(2,2,2-crypt)]{P7[C(NHDipp)(NDipp)]2}
  参考文献：
  名称：

  Hydrophosphination of Carbodiimides Using Protic Heptaphosphide Cages: A Unique Effect of the Bimodal Activity of Protonated Group 15 Zintl Ions

  摘要：

  Direct reaction of the hydrogen heptaphosphide dianion, [HP7](2-) (1), with carbodiimides RN=C=NR (R = Dipp (2,6-diisopropylphenyl), Pr-i, Cy) afforded the amidine-functionalized Zintl ions [P7C(NHR)(NR)](2-) (R = Dipp (2), Pr-i (3), and Cy (4)). The bimodal activity of 1, which contains both negatively charged phosphide vertices alongside "electron-precise" phosphine-like nuclei allows for the direct hydrophosphination of the carbodiimides without need for an external proton source. Further reaction of the bis(2,6-diisopropylphenyl)amidine-functionalized cluster 2 with a proton source such as [NH4][BPh4] or [H(OEt2)(2)][BAr4F] affords the protonated monoanionic species [HP7C(NHDipp)(NDipp)](-) (5). As with 1, species 5 also has bimodal character, and additional hydrophosphination reactions are possible by reacting 5 with RN=C=NR to yield the bis-functionalized monoanions {[P-7[C(NHDipp)(NDipp)][C(NHR)(NR)]}(-) (R = Dipp (6), Pr-i (7), and Cy (8)). All species were characterized by multielement NMR spectroscopy and electrospray mass spectrometry. In addition clusters 3, 5, and 6-8 were characterized by single-crystal X-ray diffraction in [K(18-crown-6)](2)[3], [K(2,2,2-crypt)][5], [K(2,2,2-crypt)][6].THF, [K(2,2,2-crypt)][7].hex, and [K(2,2,2-crypt)][8].0.65THF.0.35hex, respectively. Density functional theory level calculations were conducted on all anionic species to probe their electronic structure.

  DOI：

  10.1021/om300072z