InCl2(C6H3-2,6-(2,4,6-i-Pr3C6H2)2) | 878191-14-1

• 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: InCl2(C6H3-2,6-(2,4,6-i-Pr3C6H2)2)
• 英文别名: [2,6-bis[2,4,6-tri(propan-2-yl)phenyl]phenyl]-dichloroindigane
• CAS: 878191-14-1
• 化学式: C₃₆H₄₉Cl₂In
• 分子量: 667.511
• InChiKey: XTXJLRPNAYLVPM-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  11.93
• 重原子数：
  39.0
• 可旋转键数：
  9.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  0.0
• 氢给体数：
  0.0
• 氢受体数：
  0.0

反应信息

• 作为反应物：
  描述：

  二氯二茂钛 、 InCl2(C6H3-2,6-(2,4,6-i-Pr3C6H2)2) 在 Na or Mg 作用下， 以 乙醚 为溶剂， 以48%的产率得到cyclopenta-1,3-diene;indium(1+);titanium(2+);1,3,5-tri(propan-2-yl)-2-[3-[2,4,6-tri(propan-2-yl)phenyl]benzene-2-id-1-yl]benzene
  参考文献：
  名称：

  Syntheses, Structures, and Bonding of Cp₂M(ER)₂ Compounds (Cp = C₅H₅; M = Ti, Zr; E = Ga, In; R = C₆H₃-2,6-(2,4,6-i-Pr₃C₆H₂)₂)

  摘要：

  Sodium or magnesium metal reduction Of Cp2MCl2 (Cp = C5H5; M = Zr, Ti) with RECl6 (E = Ga. In; R = C6H3-2,6-(2,4,6-i-Pr3C6H2)(2)) affords heteronuclear organometallic compounds, Cp2M(ER)(2), With new types of group 4-group 13 M-E bonds (Zr-Ga (1), Ti-Ga (2), Zr-In (3), Ti-In (4)). These compounds have been characterized by elemental analyses, H-1 and C-13 NMR spectroscopy, and single-crystal X-ray diffraction analyses. The structures of 1-4 have V-shaped E-M-E trimetallic linkages with quite short M-E bonds (Zr-Ga, 2.6350(8) angstrom; Ti-Ga, 2.492](7) angstrom; Zr-In, 2.7916(5) angstrom. Ti-In, 2.6685(8) angstrom). The transition metal (M = Zr. Ti) centers adopt a pseudo-tetrahedral coordination geometry, while the main group metal (E = Ga, In) atoms reside in a two-coordinate, almost linear environment. Density functional theory (DFT) computations oil the model compounds Cp2M(EPh)(2) (1Ph-4Ph) suggest significant pi-back-bonding from the group 4 metals (Zr, Ti) to the group 13 metals (Ga, In) in these compounds.

  DOI：

  10.1021/om050825n

文献信息

• Organometallic compounds containing new Hf–Ga and Hf–In bonds: Cp2Hf(ER)2 (Cp = C5H5; E = Ga, In; R = –C6H3-2,6-(2,4,6-i-Pr3C6H2)2)
  作者：Brandon Quillian、Yuzhong Wang、Pingrong Wei、Gregory H. Robinson

  DOI：10.1039/b718429h

  日期：——

  Sodium metal reduction of RECl2 (E = Ga, In; R = –C6H3-2,6-(2,4,6-i-Pr3C6H2)2) with Cp2HfCl2 gives Cp2Hf(ER)2 compounds, which represent the first Hf–E bonds.

  用Cp 2 HfCl 2还原RECl 2（E = Ga，In; R = –C 6 H 3 -2,6-（2,4,6 - i -Pr 3 C 6 H 2）2）的钠金属还原得到Cp 2个Hf（ER）2化合物，代表第一个Hf–E键。