[1-CH2Cy-closo-C2B10H11] | 934008-26-1

• 英文名称: [1-CH2Cy-closo-C2B10H11]
• CAS: 934008-26-1
• 化学式: C₉H₂₄B₁₀
• 分子量: 240.4
• InChiKey: WZTDGMHNZJWPAH-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：
  None
• 环数：
  None
• sp3杂化的碳原子比例：
  None
• 拓扑面积：
  None
• 氢给体数：
  None
• 氢受体数：
  None

反应信息

• 作为反应物：
  描述：

  potassium fluoride 、 [Re(carbonyl)3(water)3]Br 、 [1-CH2Cy-closo-C2B10H11] 以 乙醇 、 水 为溶剂， 以70%的产率得到[K][3,3,3-(CO)3-1-CH2Cy)-closo-ReC2B9H1o]
  参考文献：
  名称：

  Microwave-Assisted Synthesis of Tricarbonyl Rhenacarboranes:  Steric and Electronic Effects on the 1,2 → 1,7 Carborane Cage Isomerization

  摘要：

  A series of tricarbonyl rhenacarboranes {[M][Re(CO)(3)(RR'C2B9H9)]} (M = Na, K) were synthesized in water using microwave radiation with reaction times of less than 15 min. The novel complexes were isolated in good yields (57-94%) as either 3,1,2-(R = H: R' = CH(2)Pyr 6; R' = CH2Cy, 20) or 2,1,8-(R = H: R' = H, 4; R' = CH(2)PyrMe 12; R' = CH(2)PyrH, 13; R' = Pyr, 15; R' = Ph, 17; R = R' = Bn, 19) metallacarboranes and characterized by multinuclear (H-1, B-11, C-13) and NOE NMR spectroscopy, IR spectroscopy, mass spectrometry, and X-ray crystallography in the case of compounds 12 and 13. Carborane cage isomerization from the original 1,2 configuration to the 1,7 orientation occurred in cases where significant steric crowding was present at the metal center. Incorporation of a methylene spacer between the carborane cage and the six-membered ring as in 7 and 20 decreased steric strain such that the 3,1,2 configuration was maintained. Conversion of the 3,1,2 complex 6 to the 2,1,8 isomers 12 and 13 takes place at room temperature upon methylation or protonation of the pyridyl ring, indicating that electronic effects also play a significant role in the isomerization process.

  DOI：

  10.1021/ic0617543
• 作为产物：
  描述：

  癸硼烷 、 3-环己基-1-丙炔 以 甲苯 、 乙腈 为溶剂， 以58%的产率得到[1-CH2Cy-closo-C2B10H11]
  参考文献：
  名称：

  Microwave-Assisted Synthesis of Tricarbonyl Rhenacarboranes:  Steric and Electronic Effects on the 1,2 → 1,7 Carborane Cage Isomerization

  摘要：

  A series of tricarbonyl rhenacarboranes {[M][Re(CO)(3)(RR'C2B9H9)]} (M = Na, K) were synthesized in water using microwave radiation with reaction times of less than 15 min. The novel complexes were isolated in good yields (57-94%) as either 3,1,2-(R = H: R' = CH(2)Pyr 6; R' = CH2Cy, 20) or 2,1,8-(R = H: R' = H, 4; R' = CH(2)PyrMe 12; R' = CH(2)PyrH, 13; R' = Pyr, 15; R' = Ph, 17; R = R' = Bn, 19) metallacarboranes and characterized by multinuclear (H-1, B-11, C-13) and NOE NMR spectroscopy, IR spectroscopy, mass spectrometry, and X-ray crystallography in the case of compounds 12 and 13. Carborane cage isomerization from the original 1,2 configuration to the 1,7 orientation occurred in cases where significant steric crowding was present at the metal center. Incorporation of a methylene spacer between the carborane cage and the six-membered ring as in 7 and 20 decreased steric strain such that the 3,1,2 configuration was maintained. Conversion of the 3,1,2 complex 6 to the 2,1,8 isomers 12 and 13 takes place at room temperature upon methylation or protonation of the pyridyl ring, indicating that electronic effects also play a significant role in the isomerization process.

  DOI：

  10.1021/ic0617543