(2,6-(2,6-(isopropyl)2C6H3)2C6H3)Ge(μ-NSi(methyl)3)2Ge(2,6-C6H3(C6H3-2,6(isopropyl)2C6H3)2) | 716378-59-5

• 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: (2,6-(2,6-(isopropyl)2C6H3)2C6H3)Ge(μ-NSi(methyl)3)2Ge(2,6-C6H3(C6H3-2,6(isopropyl)2C6H3)2)
• CAS: 716378-59-5
• 化学式: C₆₆H₉₂Ge₂N₂Si₂
• 分子量: 1114.82
• InChiKey: PNIPYNABYSWBHF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  18.72
• 重原子数：
  72.0
• 可旋转键数：
  16.0
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.45
• 拓扑面积：
  6.48
• 氢给体数：
  0.0
• 氢受体数：
  2.0

反应信息

• 作为反应物：
  描述：

  (2,6-(2,6-(isopropyl)2C6H3)2C6H3)Ge(μ-NSi(methyl)3)2Ge(2,6-C6H3(C6H3-2,6(isopropyl)2C6H3)2) 、 氢气 以 not given 为溶剂， 生成 (2,6-(2,6-(isopropyl)2C6H3)2C6H3)Ge(H)(μ-NSi(methyl)3)2Ge(H)(2,6-C6H3(C6H3-2,6(isopropyl)2C6H3)2)
  参考文献：
  名称：

  Synthesis and Characterization of the Non-Kekulé, Singlet Biradicaloid Ar‘Ge(μ-NSiMe₃)₂GeAr‘ (Ar‘ = 2,6-Dipp₂C₆H₃, Dipp = 2,6-i-Pr₂C₆H₃)

  摘要：

  Reaction of Ar'GeGeAr' (1) with an excess of Me3SiN3 gives the non-Kekulé, biradicaloid Ar'Ge(mu-NSiMe3)2GeAr' (3, Ar' = 2,6-Dipp2C6H3, Dipp = 2,6-i-Pr2C6H3) which has a planar Ge2N2Si2 array and pyramidal geometry at the germaniums. DFT calculations for the model MeGe(mu-NSiH3)2GeMe indicate no Ge-Ge bonding and a singlet ground state. The calculated energy difference between the optimized singlet and triplet states is 17.51 kcal/mol.

  DOI：

  10.1021/ja0492182
• 作为产物：
  描述：

  (Ge(C₆H₃)-2,6-(C₆H₃-2,6-ⁱPr)₂)₂ 、 叠氮基三甲基硅烷 以 正己烷 为溶剂， 以88%的产率得到(2,6-(2,6-(isopropyl)2C6H3)2C6H3)Ge(μ-NSi(methyl)3)2Ge(2,6-C6H3(C6H3-2,6(isopropyl)2C6H3)2)
  参考文献：
  名称：

  Synthesis and Characterization of the Non-Kekulé, Singlet Biradicaloid Ar‘Ge(μ-NSiMe₃)₂GeAr‘ (Ar‘ = 2,6-Dipp₂C₆H₃, Dipp = 2,6-i-Pr₂C₆H₃)

  摘要：

  Reaction of Ar'GeGeAr' (1) with an excess of Me3SiN3 gives the non-Kekulé, biradicaloid Ar'Ge(mu-NSiMe3)2GeAr' (3, Ar' = 2,6-Dipp2C6H3, Dipp = 2,6-i-Pr2C6H3) which has a planar Ge2N2Si2 array and pyramidal geometry at the germaniums. DFT calculations for the model MeGe(mu-NSiH3)2GeMe indicate no Ge-Ge bonding and a singlet ground state. The calculated energy difference between the optimized singlet and triplet states is 17.51 kcal/mol.

  DOI：

  10.1021/ja0492182