1-(4-p-terphenylyl)-12-(2,3-dichlorophenyl)-p-dicarba-closo-dodecaborane | 1552274-82-4

• 英文名称: 1-(4-p-terphenylyl)-12-(2,3-dichlorophenyl)-p-dicarba-closo-dodecaborane
• 英文别名: 1-(2,3-dichlorophenyl)-12-(4-terphenylyl)-p-carborane
• CAS: 1552274-82-4
• 化学式: C₂₆H₂₆B₁₀Cl₂
• 分子量: 517.508
• InChiKey: FFKIPVNQQJPCPU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  None
• 重原子数：
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• 可旋转键数：
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• 环数：
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• sp3杂化的碳原子比例：
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• 拓扑面积：
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• 氢给体数：
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• 氢受体数：
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反应信息

• 作为产物：
  描述：

  2,3-二氯碘苯 、 1-(4-terphenylyl)-p-carborane 在 copper(l) chloride 、 正丁基锂 、 吡啶 作用下， 以 四氢呋喃 、 正己烷 、 N,N-二甲基甲酰胺 为溶剂， 反应 0.83h， 以96%的产率得到1-(4-p-terphenylyl)-12-(2,3-dichlorophenyl)-p-dicarba-closo-dodecaborane
  参考文献：
  名称：

  Tris-o-phenylenedioxycyclotriphosphazene (TPP) Inclusion Compounds Containing a Dipolar Molecular Rotor

  摘要：

  A rod-shaped molecular rotor consisting of a p-terphenyl shaft attached to p-carborane whose antipodal position carries a dipolar 2,3-dichlorophenyl rotator forms an inclusion compound with hexagonal tris-o-phenylenedioxycyclotriphosphazene (TPP). Results of solid-state NMR spectroscopy, X-ray powder diffraction, dielectric loss spectroscopy, and density functional theory calculations lead us to propose that the whole molecule inserts into the TPP channels, with the rotator located in the outermost surface layer. Although the placement and alignment of the dipoles at the surface appear favorable, the sample does not exhibit collective behavior even at 7 K, presumably due to the relatively large barrier to rotation (similar to 8.6 kcal/mol). In incompletely annealed samples of the inclusion compound, some of the rotators protrude outside the surface and have a rotational barrier of similar to 3.4 kcal/mol. In the inclusion compound of an analog in which the rotator is replaced with a methyl group, some of the methyl substituents are located inside the surface layer of TPP and others protrude above it.

  DOI：

  10.1021/cg4013608