1-phenyl-2-fluoro-1,2-dicarba-closo-dodecaborane | 778595-92-9

• 英文名称: 1-phenyl-2-fluoro-1,2-dicarba-closo-dodecaborane
• 英文别名: 1-fluoro-2-phenyl-ortho-carborane
• CAS: 778595-92-9
• 化学式: C₈H₁₅B₁₀F
• 分子量: 238.316
• InChiKey: XGRWEBUNOGOCMH-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：

  1-lithia-2-phenyl-1,2-dicarba-closo-dodecaborane 、 N-氟代双苯磺酰胺 以 苯 为溶剂， 生成 1-phenyl-2-fluoro-1,2-dicarba-closo-dodecaborane
  参考文献：
  名称：

  Charge distribution within hypercarbon-halogenated 1-Ph-2-X-1,2-dicarba-closo-dodecaboranes, (X = F, Cl, Br, I): A dipole moment and computational study

  摘要：

  Vector analyses of experimental dipole moments of a series of halogenated 1-Ph-2-X-1,2-dicarba-closo-dodecaboranes, (X = F, Cl, Br, I) combined with theoretical calculations show that there are intramolecular contacts between heavy halogens (Br and I) and the benzene ring, whereas this attraction is absent for F and Cl. (C) 2010 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molstruc.2010.02.027

文献信息

• Exo-π-bonding to an ortho-carborane hypercarbon atom: systematic icosahedral cage distortions reflected in the structures of the fluoro-, hydroxy- and amino-carboranes, 1-X-2-Ph-1,2-C₂B₁₀H₁₀ (X = F, OH or NH₂) and related anions
  作者：Lynn A. Boyd、William Clegg、Royston C. B. Copley、Matthew G. Davidson、Mark A. Fox、Thomas G. Hibbert、Judith A. K. Howard、Angus Mackinnon、Richard J. Peace、Kenneth Wade

  DOI：10.1039/b406422d

  日期：——

  The structures of derivatives of phenyl-ortho-carborane bearing on the second cage hypercarbon atom a π-donor substituent (F, OH, O−, NH2, NH− and CH2−) were investigated by NMR, X-ray crystallography and computational studies. The molecular structures of these compounds, notably their cage C1–C2 distances and the orientations of their π-donor substituents (OH, NH2, NH− and CH2−) show remarkable and systematic variations with the degree of exo π-bonding, which varies as expected with the π-donor characteristics of the substituent.

  对在第二个笼子超碳原子上具有π给体取代基（F、OH、O⁻、NH₂、NH⁻和CH₂⁻）的苯基邻羧烷衍生物的结构进行了核磁共振、X射线晶体学和计算研究。这些化合物的分子结构，特别是它们的笼C1-C2距离和π给体取代基（OH、NH₂、NH⁻和CH₂⁻）的取向，随着exo π-键合程度的变化表现出显著而系统的差异，这一变化与取代基的π给体特性相应。