carbon cluster | 21894-87-1

• 分子结构分类: 有机化合物
• 英文名称: carbon cluster
• 英文别名: 1,3,5-Cyclohexatriyne
• CAS: 21894-87-1
• 化学式: C₆
• 分子量: 72.066
• InChiKey: PXCDDPIOUAJVRE-UHFFFAOYSA-N

物化性质

• 沸点：
  93.4±23.0 °C(Predicted)
• 密度：
  1.23±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  -2.4
• 重原子数：
  6
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  0
• 氢给体数：
  0
• 氢受体数：
  0

反应信息

• 作为产物：
  描述：

  甲烷 以 neat (no solvent) 为溶剂， 生成 carbon cluster 、
  参考文献：
  名称：

  Detection of cyclic carbon clusters. I. Isotopic study of the ν4(e′) mode of cyclic C6 in solid Ar

  摘要：

  The cyclic C6 cluster has been identified for the first time in Fourier transform infrared spectra of the products from the laser evaporation of graphite rods trapped in Ar at ∼10 K. Measurements on spectra produced using both 12C- and 13C-enriched rods combined with the results of new density functional theory calculations performed in the present work as well as previous calculations by Martin and Taylor, have resulted in the assignment of the most intense infrared active mode, ν4(e′)=1694.9 cm−1 of the cyclic C6 isomer with D3h symmetry. This assignment is based on excellent agreement of the frequency, 13C isotopic shifts, and relative intensities with the theoretical predictions.

  DOI：

  10.1063/1.475316

文献信息

• Fourier-transform infrared observation of SiCn chains. I. The ν4(σ) mode of linear SiC9 in Ar at 10 K
  作者：X. D. Ding、S. L. Wang、C. M. L. Rittby、W. R. M. Graham

  DOI：10.1063/1.479062

  日期：1999.6.15

  The linear SiC9 cluster has been detected for the first time in Fourier-transform infrared spectra observed when the products from the laser evaporation of Si/C rods were trapped in Ar at ∼10 K. Comparison of C13 isotopic shift measurements with the results of density functional theory calculations (DFT) confirms the identification of the ν4(σ) mode of SiC9 at 1935.8 cm−1.
• Detection of cyclic carbon clusters. I. Isotopic study of the ν4(e′) mode of cyclic C6 in solid Ar
  作者：S. L. Wang、C. M. L. Rittby、W. R. M. Graham

  DOI：10.1063/1.475316

  日期：1997.10.22

  The cyclic C6 cluster has been identified for the first time in Fourier transform infrared spectra of the products from the laser evaporation of graphite rods trapped in Ar at ∼10 K. Measurements on spectra produced using both 12C- and 13C-enriched rods combined with the results of new density functional theory calculations performed in the present work as well as previous calculations by Martin and Taylor, have resulted in the assignment of the most intense infrared active mode, ν4(e′)=1694.9 cm−1 of the cyclic C6 isomer with D3h symmetry. This assignment is based on excellent agreement of the frequency, 13C isotopic shifts, and relative intensities with the theoretical predictions.